D-I-TASSER Q9HBV1-D1

D-I-TASSER results for Q9HBV1-D1

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

Input Sequence in FASTA format

>Q9HBV1 (103 residues)
MERNSSLWKNLIDEHPVCTTWKQEAEGAIYHLASILFVVGFMGGSGFFGLLYVFSLLGLG
FLCSAVWAWVDVCAADIFSWNFVLFVICFMQFVHIAYQVRSIT

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MERNSSLWKNLIDEHPVCTTWKQEAEGAIYHLASILFVVGFMGGSGFFGLLYVFSLLGLGFLCSAVWAWVDVCAADIFSWNFVLFVICFMQFVHIAYQVRSIT
Prediction	CCCCCCCHHHHHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCC
Confidence	9987541576503788773334552217999999999999946875156799999999999999999999998558999999999999999999997211489
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MERNSSLWKNLIDEHPVCTTWKQEAEGAIYHLASILFVVGFMGGSGFFGLLYVFSLLGLGFLCSAVWAWVDVCAADIFSWNFVLFVICFMQFVHIAYQVRSIT
Prediction	8665444144234543315513552411111312221020123333321123231223331320232123331232033123313311331201001333558
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCHHHHHCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCC
MERNSSLWKNLIDEHPVCTTWKQEAEGAIYHLASILFVVGFMGGSGFFGLLYVFSLLGLGFLCSAVWAWVDVCAADIFSWNFVLFVICFMQFVHIAYQVRSIT

3jbrE

0.07

0.06

2.37

1.17

DEthreader

-------------HWAVL-EFT-TQKEYSISAAAISVFSLGFLGTDYLLRPASMFYVFAGLCLFVSLEVMRQWACACAAFVLLFLGGISLLLFSLPR------

4chvA2

0.07

0.06

2.38

1.95

HHsearch

-------------------LRIYAPLNAVLAAPGLLAVAALTIPDMSGSRLALAALLAVIWGAYLLQLAAT-LLKRRAGVVRDRTPKIAIDVLAVLVPLAASP

7kl9E

0.07

2.82

0.59

CEthreader

--SAEIDLGKGDFREIRASEDAREAAEALAEAARAMKEALEIIRAAKRIAKAIRKAADAIAEAAKIAARAGDAARNAENAARKAKEFAEEQAKLADMYAELAK

4n6hA

0.08

3.10

0.72

EigenThreader

GQIDDALKLANEGKSLALAIAITALYSAVCAVGLLGNVLVMFGIKTATNIYIFNLALADALATSTLPFQSAKYLMEAVLSIDYYNMFTSIFTLTMMSVDRYIA

3wdoA2

0.15

0.12

3.90

0.52

FFAS-3D

-------------------------MKQVFVFCVGLIVVAEIAQTQFWQLVVGVQLFFVAFNLMEVYSTSQFLGVAIGGGQGVFLAGAMLAAVWLAVASTMKE

4ryiA

0.09

3.30

0.81

SPARKS-K

FPIDRTWYDALEKPSWTPPGMTIGMIWAVLFGLIALSVAIIYNNYGF-KPKTFWFLFLLNYIFNQAFSYFQFL-----FLATVDCLLVAITTLLLIMFSSNLS

7a23M

0.11

0.10

3.54

0.88

CNFpred

--------GFLRFSIPMFPEATLCFTPFIYTLSAIAIIYTSLTTIDLKKIIAYSSVAHMNLVTIGMFSIQGIGGSILLMLSHGLVSSALFLCVGVLYDRHKTR

3perA

0.07

2.76

1.17

DEthreader

-------QEGEK-DVWQEVPGYRSTLRRIIVTQGDTEPASVEQQLDWLSFFMFTITDRDGKFQLASLAESFDPLARTCKFMLTEEAHHLFVGESGIARVIQRT

5sv0B

0.09

0.08

2.98

0.79

MapAlign

------------LSVWGMYQHADIVVKCVMIGLILASVVTWAIGRQMGRGNGYLATIGAISPVGLFGTVWGAEALLATAIGLVAAIPAVVIYNVFARQIGGFK

4qndA

0.15

0.13

4.23

0.80

MUSTER

MALIERI---------------GKALEPLMLVMGLISPLATM-SEHALGLLTTWLLYSFIALLWTIYGIYH--NPTIWVGNCLGFLMYVAMVVGIIAHTGGTY

(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	0.7363

(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	1qoyA	0.67	2.40	0.019	0.835	model1_1qoyA.pdb.gz
2	6wxrB	0.66	2.79	0.059	0.893	model1_6wxrB.pdb.gz
3	2yevA	0.66	2.90	0.074	0.913	model1_2yevA.pdb.gz
4	5cwqA	0.66	2.01	0.080	0.786	model1_5cwqA.pdb.gz
5	6kp3A	0.65	2.88	0.059	0.883	model1_6kp3A.pdb.gz
6	3perA	0.65	2.84	0.068	0.922	model1_3perA.pdb.gz
7	2r02A	0.65	2.68	0.058	0.864	model1_2r02A.pdb.gz
8	1syyA	0.65	3.23	0.099	0.893	model1_1syyA.pdb.gz
9	7d3uD	0.64	3.46	0.078	0.903	model1_7d3uD.pdb.gz
10	1jb0A	0.64	3.40	0.039	0.883	model1_1jb0A.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:1901363	0.70	heterocyclic compound binding
GO:0097159	0.70	organic cyclic compound binding
GO:0097367	0.61	carbohydrate derivative binding
GO:0000166	0.61	nucleotide binding
GO:0032559	0.60	adenyl ribonucleotide binding
GO:0030552	0.56	cAMP binding
GO:0005198	0.50	structural molecule 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	0.90	biological regulation
GO:0009987	0.84	cellular process
GO:0065008	0.81	regulation of biological quality
GO:0044699	0.74	single-organism process
GO:0044763	0.71	single-organism cellular process
GO:0050789	0.65	regulation of biological process
GO:0048869	0.63	cellular developmental process
GO:0044767	0.63	single-organism developmental process
GO:0009653	0.55	anatomical structure morphogenesis
GO:0016043	0.53	cellular component organization

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	0.91	cell part
GO:0016020	0.80	membrane
GO:0044425	0.79	membrane part
GO:0016021	0.78	integral component of membrane
GO:0044424	0.61	intracellular part
GO:0005886	0.61	plasma membrane
GO:0044459	0.53	plasma membrane part

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	0.153	3eabA	0.532	2.90	0.093	0.728	3.6.4.3	NA
2	0.130	1cxzB	0.507	1.35	0.048	0.544	2.7.11.13	59,65
3	0.108	1urfA	0.504	1.74	0.087	0.573	2.7.11.13	95
4	0.066	1tqgA	0.583	2.48	0.036	0.728	2.7.13.3	87
5	0.060	1uzrB	0.639	2.84	0.100	0.874	1.17.4.1	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	1xvgC	0.625	2.97	0.087	0.903	0.85	BRJ	complex1.pdb.gz	54,57,61
2	0.03	1xvbD	0.625	2.97	0.097	0.903	0.84	3BR	complex2.pdb.gz	36,39,40,43
3	0.02	2o01A	0.492	4.01	0.091	0.738	0.79	SF4	complex3.pdb.gz	43,44,45,54
4	0.02	2r03A	0.647	2.71	0.058	0.864	0.47	III	complex4.pdb.gz	30,33,34,37,40
5	0.02	2r05A	0.648	2.70	0.058	0.864	0.49	III	complex5.pdb.gz	27,59,66,67
6	0.01	3lw5A	0.521	3.17	0.050	0.689	0.53	PQN	complex6.pdb.gz	39,40,43,44,45,53

	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.