D-I-TASSER Q008S8-D2

D-I-TASSER results for Q008S8-D2

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>Q008S8 (360 residues)
TAPTGIATGSYQHILSDWLGSQWGKAPSSIYFCESKLQTWSSFTDFLEETLKTVRKQLYP
FFKELQKSISGRMIGQFMFDTMGMTNILNNQDTAQALADGLMELSKEDSERNVVEDNSWD
TKSRLSKNDLNFEALINLERILQKDSAEKRARVVRELLQSERKYVQILEIVRDVYVAPLK
AALSSNRAILSAANIQIIFCDILQILSLNRQFLDNLRDRLQEWGPAHCVGEIVTKFGSQL
NTYTNFFNNYPVILKTIEKCREMIPAFRTFLKRHDKTIVTKMLSLPELLLYPSRRFEEYL
NLLYAVRLHTPAEHVDRGDLTTAIDQIKKYKGYIDQMKQNITMKDHLSDIQRIIWGCPTL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| TAPTGIATGSYQHILSDWLGSQWGKAPSSIYFCESKLQTWSSFTDFLEETLKTVRKQLYPFFKELQKSISGRMIGQFMFDTMGMTNILNNQDTAQALADGLMELSKEDSERNVVEDNSWDTKSRLSKNDLNFEALINLERILQKDSAEKRARVVRELLQSERKYVQILEIVRDVYVAPLKAALSSNRAILSAANIQIIFCDILQILSLNRQFLDNLRDRLQEWGPAHCVGEIVTKFGSQLNTYTNFFNNYPVILKTIEKCREMIPAFRTFLKRHDKTIVTKMLSLPELLLYPSRRFEEYLNLLYAVRLHTPAEHVDRGDLTTAIDQIKKYKGYIDQMKQNITMKDHLSDIQRIIWGCPTL
Prediction	CCCCCCCCCCCCHHHCHHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHCCCCCCCCCHHHHCCCHHHHHCCHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
Confidence	999875777520011010258878899501147488999999988777999988876425777660664067544335676554553344432223321332023343333456777655666556677761220340110224489999999999999999999999999999999999863357799999999998577999999999999999999971786334999999997650478999981999999999999849999999999980633489995775343125540089999999982999991099999999999999999999999999999999999980699999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| TAPTGIATGSYQHILSDWLGSQWGKAPSSIYFCESKLQTWSSFTDFLEETLKTVRKQLYPFFKELQKSISGRMIGQFMFDTMGMTNILNNQDTAQALADGLMELSKEDSERNVVEDNSWDTKSRLSKNDLNFEALINLERILQKDSAEKRARVVRELLQSERKYVQILEIVRDVYVAPLKAALSSNRAILSAANIQIIFCDILQILSLNRQFLDNLRDRLQEWGPAHCVGEIVTKFGSQLNTYTNFFNNYPVILKTIEKCREMIPAFRTFLKRHDKTIVTKMLSLPELLLYPSRRFEEYLNLLYAVRLHTPAEHVDRGDLTTAIDQIKKYKGYIDQMKQNITMKDHLSDIQRIIWGCPTL
Prediction	833431332314303430125577421321202263044023104203500540264045305514541444333433244152651355764364245435524545555443555455364534754442642463653455643510330030004104400510310140114203433555552045730540032042014004400530361176364332003002511740410150043163015204512752630350055037445356040640302100300333000430062037625116304500510350063025204535335203401530572478
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of DeepPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140                 160                 180                 200                 220                 240                 260                 280                 300                 320                 340                 360

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCHHHCHHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHCCCCCCCCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHCCCHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHCCCCCCCCCHHHHCCCHHHHHCCHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
TAPTGIATGSYQHILSDWLGSQWGKAPSSIYFCESKLQTWSSFTDFLEETLKTVRKQLYPFFKELQKSISGRMIGQFMFDTMGMTNILNNQDTAQALADGLMELSKEDSERNVVEDNSWDTKSRLSKNDLNFEALINLERILQKDSAEKRARVVRELLQSERKYVQILEIVRDVYVAPLKAALSSNRAILSAANIQIIFCDILQILSLNRQFLDNLRDRLQEWGPAHCVGEIVTKFGSQLNTYTNFFNNYPVILKTIEKCREMIPAFRTFLKRHDKTIVTKMLSLPELLLYPSRRFEEYLNLLYAVRLHTPAEHVDRGDLTTAIDQIKKYKGYIDQMKQNITMKDHLSDIQRIIWGCPTL

1xcgE

0.15

0.09

3.01

1.00

DEthreader

------------------------------------------------------------------------------------------------------------------------------Q--N---H------VALTQREIDRQEVINELFVTEASHLRTLRVLDLIFYQRMKKEN-----LMPREELARLFPNLPELIEIHNSWCEAMKKLREEGPIIKEISDLMLARFRELQVAAQFCSYQSIALELIKTKQRKESRFQLFMQEAESHPQCRRLQLRDLIISEMQRLTKYPLLLESIIKHTEGGTSEHEKLCRARDQCREILKYVNEAVKQTENRHRLEGYQKRLDATKSL

3ky9B

0.18

0.16

5.16

1.60

SPARKS-K

LRDGVLLCQLLNNLL--------PHAINLREVNLRPQMSQFLCLKNIRTFLSTCCEKVIYTLSALSWTPIAQNRGIMPF----------DEDIYSGLSDQI--------------DDEDLYDCVENEEAEGDEIYEDLMR--SMTEYDKRCCCLREIQQTEEKYTDTLGSIQQHFLKPLQR-------FLKPQDIEIIFINIEDLLRVHTHFLKEMKEALGTPGAAN-LYQVFIKYKERFLVYGRYCSQVESASKHLDRVAAAREDVQMKLEECSQRANNGRFTLRDLLMVPMQRVLKYHLLLQELVKHTQEA-MEKENLRLALDAMRDLAQCVNEVKRDNETLRQITNFQLSIENLDQS

3ky9B

0.16

5.16

1.11

MapAlign

----KELWRQCTHWLIQCRVLPPSHRVTWEGAQVCELAQALLLCQLLNNLIREVNLRPQQFLCLKNIRTFLSTCCEFLKRSELFEFDLQDFGKVIYTLSALSWTPIAQNRGIMPSDQIDDEDLYDCVENEEAEGDEIYEDLMSMTEYDKRCCCLREIQQTEEKYTDTLGSIQQHFLKPL---Q----RFLKPQDIEIIFINIEDLLRVHTHFLKEMKEALG-TPGAANLYQVFIKYKERFLVYGRYCSQVESASKHLDRVAAAREDVQMKLEECSQRANNGRFTLRDLLMVPMQRVLKYHLLLQELVKHTQ-EAMEKENLRLALDAMRDLAQCVNEVKRDNETLRQITNFQLSIENLDQS

3ky9B

0.16

5.17

0.67

CEthreader

LIQCRVLPPSHRVTWEGAQVCELAQALRDGVLLCQLLNNLLPHAINLREVNLRPQMSQFLCLKNIRTFLSTCCEKGLKRSELFEAFDLFDVQDFGKVIYTLSALSWTPIAQNRGIMPFDEDIYSGLSDQIDDEDLYDCVENEEMTEYDKRCCCLREIQQTEEKYTDTLGSIQQHFLKPLQR-------FLKPQDIEIIFINIEDLLRVHTHFLKEMKEALGTPGA-ANLYQVFIKYKERFLVYGRYCSQVESASKHLDRVAAAREDVQMKLEECSQRANNGRFTLRDLLMVPMQRVLKYHLLLQELVKHTQEA-MEKENLRLALDAMRDLAQCVNEVKRDNETLRQITNFQLSIENLDQS

4yonA1

0.24

0.14

4.51

1.38

MUSTER

---------------------------------------------------------------------------------------------------------------------------------PGPCAAA----RESERQLRLRLCVLNEILGTERDYVGTLRFLQSAFLHRIRQNVADVEKGLTEENVKVLFSNIEDILEVHKDFLAALEYCLHPPQSQHELGNVFLKFKDKFCVYEEYCSNHEKALRLLVELNK-IPTVRAFLLSCMLLRKTTDIPLEGYLLSPIQRICKYPLLLKELAKRTPGKHPDHPAVQSALQAMKTVCSNINETKRQMEKLEALEQLQSHI------

6l30A

0.20

0.18

5.68

1.35

EigenThreader

NLVLCFTGFRRLVTLVHHMGGDFNSKVTHLVANCTQGEKFRVAVSLGWIYKAWERRDFRNEFK------------------VPP---FQDCEEKTNMEEMTEMQ------GGPLGDERCTENIVPFEPSKKLEWFWGSIQMDARAG---EWQVAKELYQTESNYVNILATIIQLFQVPLEEEGQRGGPILAPEEIKTIFGSIPDIFDVHTKIKDDLEDLI-------SIGDIFLKYSKDLVTYPPFVNFFEMSKETIIKCEKQKPRFHAFLKINQAKPECGRQSLVELLIRPVQRLPSVALLLNDLKK-----HTDKSTLEKAIGSLKEVMTHIDKRKTEAQKQIFDVVYEVDGCPANLL

7csoA

0.18

0.12

3.79

1.99

HHsearch

-----------------------------------------------------------------------------------------------------------------------QLTWSQLPEVLESGVLDTL-----STEERKRQEAIFEILTSEFSYLHSLSILVTEFLQSRELR-----ATMTQTEHHHLFSNILDVMSASQKFFEALEQRHKAQVCVEDISDILEDHAQHFHPYIAYCSNEVYQQRTLQKLSNSNAAFRDVLKEIEKRPACGGLPMISFLILPMQRVTRLPLLTDTLCLKTQGHPERYKAASQALKAISKLVKQCNEGAHKMERTEQIYTLNMQLDFGLPL

3ky9B

0.12

0.11

3.93

1.22

EigenThreader

-KE-----LWRQCTHWLIQCRVLPPSHRVTWEGAQVCELAQALRDGVLLCQLLNNLLFLCLKNIRTFLSTCCEKAFDLFDVQD-------FGKVIYTLSALSWTPIAQNRGIMPFDEDDEDLYDCVENEEAEGDEIYEDLMRSMTEYDKRCCCLREIQQTEEKYTDTLGSIQQHFLKPLQR----FLKPQDI----EIIFINIEDLLRVHTHFLKEMKEALGTPGAANLYQVFIKYKERFLVYGRYCSQVESASKHLDRVAAAREDVQMCSQRANN----GRFTLRDLLMVPMQRVLKYHLLLQELVKHTQEAMEKENLRLALDAMRDLAQCVNEVKRDNETLRQITNFQLSIENLDQSL

7csoA1

0.18

0.11

3.53

2.63

FFAS-3D

-----------------------------------------------------------------------------------------------------------------------------------PEVLESGVLDTLSTEERKRQEAIFEILTSEFSYLHSLSILVTEFLQSRELRA-----TMTQTEHHHLFSNILDVMSASQKFFEALEQRHKAQVCVEDISDILEDHAQHHHPYIAYCSNEVYQQRTLQKLSNSNAAFRDVLKEIEKRPACGGLPMISFLILPMQRVTRLPLLTDTLCLKTQGHPERYKAASQALKAISKLVKQCNEGAHKMERTEQIYTLNMQL------

3qbvB

0.23

0.13

4.18

1.33

CNFpred

--------------------------------------------------------------------------------------------------------------------------------------------DMLTPTERKRQGYIHELIVTEENYVNDLQLVTEIFQKPLMESE-----LLTEKEVAMIFVNWKELIMCNIKLLKALRVRKKMSGPVKMIGDILSAQLPHMQPYIRFCSRQLNGAALIQQKTDEAPDFKEFVKRLAMDPRCKGMPLSEFILKPMQRVTRYPLIIKNILENTPENHPDHSHLKHALEKAEELCSQVNEGVREKENSDRLEWIQAHVQ-----

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.7031

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of DeepPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	3ky9B	0.73	3.77	0.143	0.858	model1_3ky9B.pdb.gz
2	1xcgE	0.56	2.33	0.139	0.600	model1_1xcgE.pdb.gz
3	1x86A	0.56	2.36	0.206	0.600	model1_1x86A.pdb.gz
4	7csoA	0.56	2.40	0.175	0.600	model1_7csoA.pdb.gz
5	1ki1D	0.55	2.08	0.214	0.592	model1_1ki1D.pdb.gz
6	2pz1A	0.55	3.80	0.173	0.639	model1_2pz1A.pdb.gz
7	4yonA	0.55	2.60	0.221	0.603	model1_4yonA.pdb.gz
8	4d0nB	0.54	2.68	0.203	0.600	model1_4d0nB.pdb.gz
9	2dfkA	0.54	2.59	0.161	0.592	model1_2dfkA.pdb.gz
10	3odoA	0.54	2.59	0.197	0.589	model1_3odoA.pdb.gz

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0098772	0.89	molecular function regulator
GO:0005085	0.73	guanyl-nucleotide exchange factor activity
GO:0005088	0.68	Ras guanyl-nucleotide exchange factor activity
GO:0005089	0.67	Rho guanyl-nucleotide exchange factor activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0065007	0.94	biological regulation
GO:0050789	0.87	regulation of biological process
GO:0050794	0.86	regulation of cellular process
GO:0009987	0.78	cellular process
GO:0048522	0.76	positive regulation of cellular process
GO:0044699	0.67	single-organism process
GO:0048583	0.62	regulation of response to stimulus
GO:0065009	0.61	regulation of molecular function
GO:0009966	0.60	regulation of signal transduction
GO:0050790	0.59	regulation of catalytic activity
GO:0043068	0.57	positive regulation of programmed cell death
GO:0042981	0.57	regulation of apoptotic process
GO:1902531	0.56	regulation of intracellular signal transduction
GO:0051336	0.56	regulation of hydrolase activity
GO:0044763	0.56	single-organism cellular process
GO:0043087	0.55	regulation of GTPase activity
GO:0051056	0.53	regulation of small GTPase mediated signal transduction
GO:0044093	0.53	positive regulation of molecular function
GO:0043085	0.52	positive regulation of catalytic activity
GO:0051345	0.50	positive regulation of hydrolase activity

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0044424	1.00	intracellular part
GO:0044444	0.90	cytoplasmic part
GO:0016020	0.85	membrane
GO:0005737	0.82	cytoplasm
GO:0005829	0.79	cytosol
GO:0043226	0.78	organelle
GO:0043229	0.69	intracellular organelle
GO:0043227	0.66	membrane-bounded organelle
GO:0005886	0.58	plasma membrane
GO:0043231	0.51	intracellular membrane-bounded organelle

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.060	3c8yA	0.367	6.63	0.030	0.597	1.12.7.2	NA
2	0.060	8ohmA	0.251	6.39	0.054	0.403	2.7.7.48	NA
3	0.060	1m56A	0.379	5.71	0.040	0.558	1.9.3.1	NA
4	0.060	2x58A	0.374	6.35	0.034	0.597	5.3.3.8 4.2.1.17 1.1.1.35	301,327
5	0.060	3ikmD	0.366	6.43	0.034	0.600	2.7.7.7	NA

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (EC) number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.01	1ar1A	0.367	6.16	0.024	0.583	0.26	HEA	complex1.pdb.gz	157,160,161,166,236,237
2	0.01	1ar1A	0.367	6.16	0.024	0.583	0.12	HEA	complex2.pdb.gz	213,229,233,236,237,240,241,297
3	0.01	3ehbA	0.387	5.74	0.027	0.575	0.23	UUU	complex3.pdb.gz	154,158,162,165,209,213,227,232,235,236
4	0.01	1m56A	0.379	5.71	0.040	0.558	0.14	HEA	complex4.pdb.gz	147,153,154,157,230,233,237
5	0.01	3fyeA	0.361	6.31	0.031	0.564	0.13	HEA	complex5.pdb.gz	29,50,74,78,81

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	Cov. represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.