D-I-TASSER Q5W5X9-D1

D-I-TASSER results for Q5W5X9-D1

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

Input Sequence in FASTA format

>Q5W5X9 (221 residues)
MQESQETHISNHLDEVVAAVSITHRKKFQNKLLQTALFQPPREKLHLCEEKAKSYSNSHE
YKQAVHELVRCVALTRICYGDSHWKLAEAHVNLAQGYLQLKGLSLQAKQHAEKARQILAN
SIVPPYSENTDVFKFSIELFHTMGRALLSLQKFKEAAENLTKAERLSKELLQCGRIIKEE
WIEIEARIRLSFAQVYQGQKKSKEALSHYQAALEYVEISKG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MQESQETHISNHLDEVVAAVSITHRKKFQNKLLQTALFQPPREKLHLCEEKAKSYSNSHEYKQAVHELVRCVALTRICYGDSHWKLAEAHVNLAQGYLQLKGLSLQAKQHAEKARQILANSIVPPYSENTDVFKFSIELFHTMGRALLSLQKFKEAAENLTKAERLSKELLQCGRIIKEEWIEIEARIRLSFAQVYQGQKKSKEALSHYQAALEYVEISKG
Prediction	CCCHHHCCCCCCHHHHHHHCCCCCCCCCHHHHCCCCCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHCC
Confidence	95033235642145677633777511001110023345898999999999999999819689999999999999999978898899999989999999823978999999999999999972665323556668999999999999998365889999999999999999725665432245067899988999999939899999999999999998559
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| MQESQETHISNHLDEVVAAVSITHRKKFQNKLLQTALFQPPREKLHLCEEKAKSYSNSHEYKQAVHELVRCVALTRICYGDSHWKLAEAHVNLAQGYLQLKGLSLQAKQHAEKARQILANSIVPPYSENTDVFKFSIELFHTMGRALLSLQKFKEAAENLTKAERLSKELLQCGRIIKEEWIEIEARIRLSFAQVYQGQKKSKEALSHYQAALEYVEISKG
Prediction	76546745145234512423444475546553365420430552054036305413755314400520230010023213560152040013003002424423440361064035004512446345436214202410221030134375265025104403501540273354355532434241332003004436327402510440052136358
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHCCCCCCHHHHHHHCCCCCCCCCHHHHCCCCCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHCC
MQESQETHISNHLDEVVAAVSITHRKKFQNKLLQTALFQPPREKLHLCEEKAKSYSNSHEYKQAVHELVRCVALTRICYGDSHWKLAEAHVNLAQGYLQLKGLSLQAKQHAEKARQILANSIVPPYSENTDVFKFSIELFHTMGRALLSLQKFKEAAENLTKAERLSKELLQCGRIIKEEWIEIEARIRLSFAQVYQGQKKSKEALSHYQAALEYVEISKG

5o09C

0.14

0.13

4.35

1.33

DEthreader

ARGALVEQISVLADLRQGDFR--KAESLYREALFRAQELDPDLLTGIYSLLAHLYDRWGRMDKAAEFYELALKISAENGLEESDKVATIKNNLAMIFKQL-RKFERAEGYYCEALETFQRLDG-----EQ--SARVASVYNNLGVLYYSHMDVDRAQVMHERALAIRQNLH-----EGQMDPADLSQTFINLGAVYKAAGDFQKAEACVDRAKRIRAAMNG

4y6cA

0.15

0.14

4.70

1.27

SPARKS-K

--HEHPSRLRSQHELARRYQQVQEAVELLEQVVAIQARSEHPSRLASQHELARAY-ANGQVQEAVELLEQVVAIQAKTLRSEHPSRLASQHELARAYA--NGQVQEAVELLEQVVAIQAKTL-------RSEHPSRLASQHELARAY-ANGQVQEAVELLEQVVAIQAKTLRSEH-------PSRLASQHELARAYQANGQRQEAQELLEQVRAIQAKTQR

5o09C

0.13

0.12

4.22

0.79

MapAlign

-VGALVEQISVLADLRQKEDFRKAESLYREALFRAQELQDPDLLTGIYSLLAHLYDRWGRMDKAAEFYELALKISAENGLEESDKVATIKNNLAMIFKQL-RKFERAEGYYCEALETFQRLDG-------EQSARVASVYNNLGVLYYSHMDVDRAQVMHERALAIRQNL------HEGQMPADLSQTFINLGAVYKAAGDFQKAEACVDRAKRIRAAM--

4a1sA

0.16

0.14

4.81

0.49

CEthreader

RLGEAKSSGNLGNTLKVMGRFDEAAICCERHLTLARQLGDRLSEGRALYNLGNVYHAKGKLTRAVEFYQENLKLMRDLG--DRGAQGRACGNLGNTYYLL-GDFQAAIEHHQERLRIAREFGD---------RAAERRANSNLGNSHIFLGQFEDAAEHYKRTLALAVEL---------GEREVEAQSCYSLGNTYTLLHEFNTAIEYHNRHLAIAQELGD

4y6cA

0.17

0.15

4.91

1.16

MUSTER

---------HEHPSRLRSQHELARRYQQNGQVQEAVELSEHPSRLASQHELARAYA-NGQVQEAVELLEQVVAIQAKTLRSEHPSRLASQHELARAYA--NGQVQEAVELLEQVVAIQAKTLRSEH-------PSRLASQHELARAYA-NGQVQEAVELLEQVVAIQAKTLRSEH-------PSRLASQHELARAYQANGQRQEAQELLEQVRAIQAKTQR

5o09C

0.13

4.37

0.81

HHsearch

IRAAIASEQIQDPDLTGIYSRMDKAAEISAENGLE----ESDKVATIKNNLAMIFKQLRKFERAEGYYCEALETFQRLDGEQSARVASVYNNLGVLYYS-HMDVDRAQVMHERALAIRHEGDPADIASARKQDPDLTGIYSLLAHLYDRWGRMDKAAEFYELALKISAENGLEES------DKV-ATIKNNLAMIFKQLRKFERAEGYYCEALETFQRLDG

3ceqB

0.19

0.16

5.24

2.09

FFAS-3D

--------------------SAVPLCKQALEDLEKTSGHDHPDVATMLNILALVYRDQNKYKEAAHLLNDALAIREKTLGKDHPAVAATLNNLAVLYGKR-GKYKEAEPLCKRALEIREKVLGKFH-------PDVAKQLSNLALLCQNQGKAEEVEYYYRRALEIYATRLGPDD-------PNVAKTKNNLASCYLKQGKYQDAETLYKEILTRHEKEFG

3ceqB

0.14

4.61

0.68

EigenThreader

DHPDVATMLNILALVYRDQKEAAHLLNDALAIREKTLGKDHPAVAATLNNLAVLYGKRGKYKEAEPLCKRALEIREKVLGKFHPDVAKQLSNLALLCQNQ-GKAEEVEYYYRRALEIYATRLGPDD-------PNVAKTKNNLASCYLKQGKYQDAETLYKEILTRAHEKEFGSVEYGSWYKATVNTTLRSLGALYRRQGKLEAAHTLEDCASRNR-----

6fuzA

0.17

0.14

4.76

1.19

CNFpred

------------YEVAVPLC----KQALEDLEKTSGH--DHPDVATMLNILALVYRDQNKYKDAANLLNDALAIREKTLGRDHPAVAATLNNLAVLYGKR-GKYKEAEPLCKRALEIREKVLGK-------DHPDVAKQLNNLALLCQNQGKYEEVEYYYQRALGIYQTKLG-------PDDPNVAKTKNNLASCYLKQGKFKQAETLYKEILTRAHEREF

3q15A

0.10

0.09

3.34

1.33

DEthreader

EQDLIYYSYFFRGMYEFKEYVE-AIGYYREAEKELPFVSDDIEKAEFHFKVAEAYYHMKQTHVSMYHILQALDIYQN-HPLYSIRTIQSLFVIAGNYDD-FKHYDKALPHLEAALELAMDIQ---------NDRFIAISLLNIANSYDRSGDDQMAVEHFQKAAKVSREK----------VPDLLPKVLFGLSWTLCKAGQTQKAFQFIEEGLDHITARS-

(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	0.8551

(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	5o09C	0.86	1.97	0.115	0.941	model1_5o09C.pdb.gz
2	4a1sA	0.82	2.07	0.119	0.909	model1_4a1sA.pdb.gz
3	3sf4A	0.81	2.15	0.130	0.905	model1_3sf4A.pdb.gz
4	3q15A	0.79	2.54	0.095	0.896	model1_3q15A.pdb.gz
5	4i1aA	0.79	2.58	0.117	0.891	model1_4i1aA.pdb.gz
6	3ulqA	0.79	2.56	0.114	0.900	model1_3ulqA.pdb.gz
7	5z2cA	0.78	2.71	0.112	0.928	model1_5z2cA.pdb.gz
8	6t3hA	0.77	2.64	0.085	0.891	model1_6t3hA.pdb.gz
9	6mfvA	0.76	2.65	0.101	0.900	model1_6mfvA.pdb.gz
10	4y6cA	0.76	3.01	0.167	0.919	model1_4y6cA.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:0097159	0.57	organic cyclic compound binding
GO:0008289	0.55	lipid binding
GO:0003824	0.55	catalytic activity
GO:1901363	0.54	heterocyclic compound binding
GO:0036094	0.54	small molecule binding
GO:0035091	0.51	phosphatidylinositol binding

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:0009987	0.97	cellular process
GO:0044699	0.80	single-organism process
GO:0050896	0.68	response to stimulus
GO:0044763	0.66	single-organism cellular process
GO:0032502	0.66	developmental process
GO:0051179	0.65	localization
GO:0044767	0.65	single-organism developmental process
GO:0071840	0.64	cellular component organization or biogenesis
GO:0065007	0.64	biological regulation
GO:0051716	0.64	cellular response to stimulus
GO:0050794	0.63	regulation of cellular process
GO:0016043	0.63	cellular component organization
GO:0008152	0.61	metabolic process
GO:0051234	0.60	establishment of localization
GO:0071704	0.58	organic substance metabolic process
GO:0044238	0.58	primary metabolic process
GO:0051641	0.57	cellular localization
GO:0044237	0.57	cellular metabolic process
GO:1902578	0.56	single-organism localization
GO:0044260	0.55	cellular macromolecule metabolic process
GO:0030030	0.55	cell projection organization
GO:0022607	0.55	cellular component assembly
GO:0080090	0.54	regulation of primary metabolic process
GO:0060255	0.54	regulation of macromolecule metabolic process
GO:0031323	0.54	regulation of cellular metabolic process
GO:0006996	0.54	organelle organization
GO:0044710	0.53	single-organism metabolic process
GO:0031399	0.53	regulation of protein modification process
GO:0006807	0.53	nitrogen compound metabolic process
GO:1901576	0.51	organic substance biosynthetic process
GO:0048856	0.51	anatomical structure development
GO:0044281	0.51	small molecule metabolic process
GO:0030031	0.51	cell projection assembly
GO:0006139	0.51	nucleobase-containing compound metabolic process
GO:0051649	0.50	establishment of localization in cell
GO:0034645	0.50	cellular macromolecule biosynthetic process
GO:0019220	0.50	regulation of phosphate metabolic process

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:0044464	0.99	cell part
GO:0044424	0.98	intracellular part
GO:0005737	0.89	cytoplasm
GO:0044444	0.86	cytoplasmic part
GO:0043226	0.83	organelle
GO:0043229	0.78	intracellular organelle
GO:0044446	0.72	intracellular organelle part
GO:0032991	0.71	macromolecular complex
GO:0043234	0.68	protein complex
GO:0043227	0.68	membrane-bounded organelle
GO:0043231	0.67	intracellular membrane-bounded organelle
GO:0016020	0.61	membrane
GO:0005634	0.59	nucleus

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	0.197	2fbnA	0.515	2.77	0.186	0.602	5.2.1.8	97,113,159
2	0.060	1dl2A	0.633	4.34	0.073	0.914	3.2.1.113	NA
3	0.060	1ksdA	0.598	4.78	0.123	0.873	3.2.1.4	107
4	0.060	1ihgA	0.563	2.72	0.102	0.642	5.2.1.8	NA
5	0.060	1rw9A	0.564	5.38	0.079	0.896	4.2.2.5	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	0.05	2j9q1	0.680	3.50	0.117	0.810	0.80	III	complex1.pdb.gz	61,99,102,148,149,190,191,194,197,198,200,207
2	0.02	1fchA	0.632	3.53	0.111	0.787	0.68	III	complex2.pdb.gz	104,106,108,109,151
3	0.02	3p1oA	0.631	3.48	0.098	0.810	0.53	III	complex3.pdb.gz	53,60,91,92,95,99,138,141,142
4	0.02	1g6iA	0.633	4.34	0.078	0.914	0.53	UUU	complex4.pdb.gz	95,98,100,141,146

	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.