D-I-TASSER Q92830-D2

D-I-TASSER results for Q92830-D2

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

Input Sequence in FASTA format

>Q92830 (224 residues)
TLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEE
RRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALI
KDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYA
DEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| TLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEERRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR
Prediction	CCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCSSSSSSCCCCCCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHCCCCCCSSSSSSCCSSSSSSSSSSCCCCCSSSSSSSSSCHHHCCCCHHHHHHHHHHHHHHHHCCSSSSSSCCCCHHHHHHHHCCCCCSSCCHHHHCCSSSCCCCCSSSSSSCCCC
Confidence	99766773100234434789967887765135673235676534567666763134567651964999974899976436899999999999998768899899998833888528999989928999998762878858999999753342578599999999999998098399994487347899970996314137033045333279935898863799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| TLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEERRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR
Prediction	83756444774444445651447315533543544553444545236454446551344366340301001053556434401010230340046303712551043002144020000144741000000111474300000000022623231003200410252047440210000015401300443234562514573032104416402202041458
	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

CCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCSSSSSSCCCCCCCCCHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHCCCCCCSSSSSSCCSSSSSSSSSSCCCCCSSSSSSSSSCHHHCCCCHHHHHHHHHHHHHHHHCCSSSSSSCCCCHHHHHHHHCCCCCSSCCHHHHCCSSSCCCCCSSSSSSCCCC
TLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEERRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

5jpqj

0.12

0.10

3.45

1.00

DEthreader

LGNTY-NIAREGYEWLNTLLCLDATL-SKISTTG----------------------------SQCELLVNRDTLFSFSEKFLQQMVALYVASHY----KNS-PNDLQLMSAPAHELFVLTGPPEPLCVIQVSLEGKLSGARIVRIATNPDYMSMGYGSKALQLLVDY------DYVGVSYGTQLHKFWKRAQFVPVYLRQTA-----NDLTGHTCVMIRPLQDG

1z4rA

0.99

0.72

20.25

1.71

SPARKS-K

-------------------------------------------------------------SGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

2cy2A

0.14

0.09

3.07

0.55

MapAlign

------------------------------------------------------------------VRIRRAGL-----EDLPGVARVLVDTWRVVPFLLSYEGQAERWATWPGRLFVAESSGEVVGFAAFGPDFPGYTAELWAIYVLPTWQRKGLGRALFHEGARLLQAEGYGR-LVWVKEKGRGFYEHLGGVLLGER-E--I-ELGGAKLWEVAYGFDLGGH

5gcnA

0.49

0.35

10.12

0.43

CEthreader

------------------------------------------------------------MKGLLDFDILTNDGTHRNMKLLIDLKNIFSRQL----PKMPKEYIVKLVFDRHHESMVILKNKQVIGGICFRQYKPQRFAEVAFLAVTANEQVRGYGTRLMNKFKDHMQKQNIEYLLTYADNFAIGYFKKQGFTKEHRMPQEKWKGYIKDYDGGTLMECYIHPY

1z4rA

0.99

0.72

20.25

1.61

MUSTER

-------------------------------------------------------------SGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

6cw2D

0.52

0.43

12.39

1.35

HHsearch

------------------------------------KGIVKFEFDGVEYTFKERPSVVEENEGKIEFRVVNNDN----TKENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRPLTVVGGITYRPFDKREFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRNSNIKYFLTYADNYAIGYFKKQGFTKEITLDKSIWMGYIKDYEGGTLMQCSMLPR

1z4rA

0.99

0.72

20.25

2.46

FFAS-3D

-------------------------------------------------------------SGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

2r98A

0.12

0.11

3.92

0.78

EigenThreader

GGKNLDVQAAASVAVSLQAELAEQEAQSLAEHAASETRRLISSAVAALEGGVHLLQELFTRAFVSIRQA--------HSGDIPHIAALIRPLEEQGILLHRSREYLENH---ISEFSILEHDGNLYGCAALKTFAEADCGEIACLAVSPQAQDGGYGERLLAHIIDKARGIGISRLFLSTNT--GEWFAERGFQTASEDYRSNG-------RNSHILVRR-LHR

1z4rA

1.00

0.72

20.25

1.77

CNFpred

--------------------------------------------------------------GIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPR

2zpaB

0.14

0.11

3.81

1.00

DEthreader

DLQTLLGDAAAFAALSGLLVVSEAVFDDEN--H-----------------------------GNIVISAFEQTLWQSDPETPLKVYQLLSGA-HY---RTSPLDLRR--DAPGQHFLQAAGENEIAGALWLVDEGGLRGRRVSRIAVHPARQREGTGRQLIAGALQYT-Q-DLDYLSVSFGTELWRFWQRCGFVLVR-GNHR-E---ASSGCYTA-ALLPSDAK

(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	0.7416

(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	5jpqj	0.66	3.32	0.125	0.804	model1_5jpqj.pdb.gz
2	2zpaB	0.64	3.41	0.116	0.804	model1_2zpaB.pdb.gz
3	1z4rA	0.61	2.16	0.739	0.674	model1_1z4rA.pdb.gz
4	2wpxA	0.61	2.86	0.164	0.705	model1_2wpxA.pdb.gz
5	4u9vB	0.60	3.07	0.089	0.728	model1_4u9vB.pdb.gz
6	1s7fA	0.59	3.06	0.092	0.719	model1_1s7fA.pdb.gz
7	6cw2D	0.59	2.95	0.420	0.688	model1_6cw2D.pdb.gz
8	2p0wA	0.59	3.72	0.071	0.741	model1_2p0wA.pdb.gz
9	5gcnA	0.58	2.92	0.372	0.692	model1_5gcnA.pdb.gz
10	4ua3A	0.58	3.09	0.065	0.692	model1_4ua3A.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:0003824	0.90	catalytic activity
GO:0016740	0.89	transferase activity
GO:0034212	0.88	peptide N-acetyltransferase activity
GO:0004402	0.87	histone acetyltransferase activity
GO:0010484	0.62	H3 histone acetyltransferase activity
GO:0003682	0.59	chromatin binding
GO:0019899	0.56	enzyme binding
GO:1901363	0.51	heterocyclic compound binding
GO:0097159	0.51	organic cyclic compound binding
GO:0003712	0.50	transcription cofactor 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:0006473	1.00	protein acetylation
GO:0018393	0.99	internal peptidyl-lysine acetylation
GO:0016043	0.99	cellular component organization
GO:0006325	0.88	chromatin organization
GO:0016573	0.87	histone acetylation
GO:0065007	0.81	biological regulation
GO:0050789	0.81	regulation of biological process
GO:0050794	0.80	regulation of cellular process
GO:0080090	0.79	regulation of primary metabolic process
GO:0060255	0.79	regulation of macromolecule metabolic process
GO:0031323	0.79	regulation of cellular metabolic process
GO:0043966	0.72	histone H3 acetylation
GO:0048522	0.68	positive regulation of cellular process
GO:0010604	0.68	positive regulation of macromolecule metabolic process
GO:0010468	0.68	regulation of gene expression
GO:0006355	0.67	regulation of transcription, DNA-templated
GO:0006807	0.61	nitrogen compound metabolic process
GO:0090304	0.60	nucleic acid metabolic process
GO:0031325	0.57	positive regulation of cellular metabolic process
GO:0010628	0.56	positive regulation of gene expression
GO:1901576	0.55	organic substance biosynthetic process
GO:0044699	0.55	single-organism process
GO:0044249	0.55	cellular biosynthetic process
GO:0016070	0.55	RNA metabolic process
GO:0006357	0.55	regulation of transcription from RNA polymerase II promoter
GO:0006338	0.55	chromatin remodeling
GO:0034654	0.54	nucleobase-containing compound biosynthetic process
GO:0009059	0.54	macromolecule biosynthetic process
GO:0032774	0.53	RNA biosynthetic 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:0044424	1.00	intracellular part
GO:0044446	0.92	intracellular organelle part
GO:0032991	0.92	macromolecular complex
GO:0044428	0.91	nuclear part
GO:0043226	0.91	organelle
GO:0043229	0.90	intracellular organelle
GO:0005634	0.89	nucleus
GO:0043234	0.82	protein complex
GO:1902494	0.80	catalytic complex
GO:0044451	0.79	nucleoplasm part
GO:0031248	0.79	protein acetyltransferase complex
GO:0000123	0.77	histone acetyltransferase complex
GO:0005671	0.67	Ada2/Gcn5/Ada3 transcription activator complex
GO:0070461	0.63	SAGA-type complex

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	0.369	1vhsA	0.557	2.66	0.161	0.652	2.3.1.183	141
2	0.282	2cntD	0.583	2.07	0.144	0.638	2.3.1.128	147,184,193
3	0.148	1qsmD	0.532	2.42	0.161	0.603	2.3.1.48	142,155
4	0.139	2vezA	0.531	3.40	0.133	0.647	2.3.1.4	147
5	0.139	2beiB	0.496	2.91	0.085	0.589	2.3.1.57	147,155,176

	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	0.86	1cm0B	0.599	2.29	0.764	0.670	1.82	COA	complex1.pdb.gz	96,97,145,146,147,152,153,154,155,157,158,184,186,187,188
2	0.49	1q2dA	0.583	2.11	0.439	0.643	1.19	III	complex2.pdb.gz	142,143,144,145,178,179,181,182,183,184,188
3	0.43	1q2cA	0.583	2.10	0.439	0.643	1.28	III	complex3.pdb.gz	142,143,144,145,152,178,179,181,182,183,184,188
4	0.07	1pu9A	0.587	2.11	0.436	0.647	1.23	III	complex4.pdb.gz	99,100,103,104,107,108,114,141,142,143,144,145,178,179,181,182,183,188
5	0.03	2g0bC	0.589	2.42	0.132	0.674	0.81	NLT	complex5.pdb.gz	98,129,142,143,144,145,161,178,179,180,181,188,210,212,213,214
6	0.03	1ib13	0.576	2.59	0.126	0.661	0.83	III	complex6.pdb.gz	65,66,68,85,87,88,91,94,120,121,122,123,124,125,154

	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.