D-I-TASSER Q9HBA0-D3

D-I-TASSER results for Q9HBA0-D3

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

Input Sequence in FASTA format

>Q9HBA0 (109 residues)
DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPHIVNYLTENPHKKADMRRQDSRGN
TVLHALVAIADNTRENTKFVTKMYDLLLLKCARLFPDSNLEAVLNNDGL

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPHIVNYLTENPHKKADMRRQDSRGNTVLHALVAIADNTRENTKFVTKMYDLLLLKCARLFPDSNLEAVLNNDGL
Prediction	CCCCCCCCCCCCCCCCCCCCSCCCCHHHHHHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHCCCCCCCCCHHHCCCCCCC
Confidence	9251112533157888986403886899999929999999999555779995324689990999999981342256899999999999927544654335428665799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPHIVNYLTENPHKKADMRRQDSRGNTVLHALVAIADNTRENTKFVTKMYDLLLLKCARLFPDSNLEAVLNNDGL
Prediction	8344403241024556742001022000000134344003001533664140433154111000000223553552351024004201430363455250552414777
	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

CCCCCCCCCCCCCCCCCCCCSCCCCHHHHHHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHCCCCCCCCCHHHCCCCCCC
DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPHIVNYLTENPHKKADMRRQDSRGNTVLHALVAIADNTRENTKFVTKMYDLLLLKCARLFPDSNLEAVLNNDGL

3jxjA

0.71

0.66

18.76

1.17

DEthreader

LL--DVY----YRGQT-HIQARGELPLSLAACTNQPHIVHYLTENGHKQADLRRQDSRGNTVLHALVAIADNTRENTKFVTKMYDLLLIKCAKFPDTNLE-ALLNNDGL

6bbjA

0.86

24.28

1.74

SPARKS-K

DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPDIVHYLTENAHKKADIRRQDSRGNTVLHALVAIADNTRENTKFVTKVYDLLVIKCVKLYPDSSLEAIFNNDSM

6molA

0.23

0.18

5.74

0.42

MapAlign

----NAVDAAGGTADVNAVDAAGGTPLHEAARAGHLEIVEVLLK---YGADVNAVDAAGGTPLHEAARAG---------HLEIVEVLLKYG-------ADVNAVDAAGG

2etbA

0.56

16.10

0.26

CEthreader

DVHLRACGRFFQKHQGTCFYF-GELPLSLAACTKQWDVVTYLLENPHQPASLEATDSLGNTVLHALVMIADNSPENSALVIHMYDGLLQMGARLCPTVQLEEISNHQGL

6bbjA

0.86

24.28

1.58

MUSTER

DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPDIVHYLTENAHKKADIRRQDSRGNTVLHALVAIADNTRENTKFVTKVYDLLVIKCVKLYPDSSLEAIFNNDSM

7lqyA

0.56

16.11

0.94

HHsearch

DVQAAANGDFFKKTKGRPGFYFGELPLSLAACTNQLAIVKFLLQNSWQPADISARDSVGNTVLHALVEVADNTADNTKFVTSMYNEILILGAKLHPTLKLEELINKKGL

4n5qA2

0.55

0.41

11.90

1.28

FFAS-3D

--------------------YFGETPLALAACTNQPEIVQLLMENE--QTDITSQDSRGNNILHALVTVAEDFKTQNDFVKRMYDMILLRSGNWE----LETMRNNDG-

6bbjA

0.86

24.28

1.02

EigenThreader

DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPDIVHYLTENAHKKADIRRQDSRGNTVLHALVAIADNTRENTKFVTKVYDLLVIKCVKLYPDSSLEAIFNNDSM

6c8fA

0.86

24.28

1.45

CNFpred

DVHAQARGRFFQPKDEGGYFYFGELPLSLAACTNQPDIVHYLTENAHKKADIRRQDSRGNTVLHALVAIADNTRENTKFVTKVYDLLVIKCVKLYPDSSLEAIFNNDSM

2etbA

0.47

0.43

12.56

1.17

DEthreader

VL--------EFYQGHSAIRACGELPLSLAACTKQWDVVTYLLENPHQPASLEATDSLGNTVLHALVMIADNSPENSALVIHMYDGLLQMGARCPTVQLE-EISNHQLL

(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	0.7056

(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	6bbjA	0.96	0.83	0.862	1.000	model1_6bbjA.pdb.gz
2	7lqyA	0.95	1.02	0.560	1.000	model1_7lqyA.pdb.gz
3	3j5pB	0.94	0.95	0.574	0.991	model1_3j5pB.pdb.gz
4	2etbA	0.94	1.21	0.602	0.991	model1_2etbA.pdb.gz
5	6wknA	0.94	1.04	0.602	0.991	model1_6wknA.pdb.gz
6	2pnnA	0.94	0.95	0.570	0.982	model1_2pnnA.pdb.gz
7	3jxjA	0.91	1.83	0.880	0.982	model1_3jxjA.pdb.gz
8	2rfaA	0.83	1.36	0.455	0.908	model1_2rfaA.pdb.gz
9	5iwkA	0.82	1.19	0.474	0.890	model1_5iwkA.pdb.gz
10	6dvwA	0.82	1.91	0.520	0.936	model1_6dvwA.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:0005261	0.99	cation channel activity
GO:0005262	0.98	calcium channel 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:0050896	0.87	response to stimulus
GO:0050789	0.84	regulation of biological process
GO:0009987	0.84	cellular process
GO:0044699	0.83	single-organism process
GO:0009628	0.79	response to abiotic stimulus
GO:0050794	0.77	regulation of cellular process
GO:0006950	0.74	response to stress
GO:0065008	0.73	regulation of biological quality
GO:0044763	0.72	single-organism cellular process
GO:0042592	0.70	homeostatic process
GO:0055074	0.68	calcium ion homeostasis
GO:0051716	0.63	cellular response to stimulus
GO:0016043	0.60	cellular component organization
GO:0006970	0.60	response to osmotic stress
GO:0006971	0.59	hypotonic response
GO:0006874	0.59	cellular calcium ion homeostasis
GO:0007165	0.55	signal transduction
GO:0033554	0.53	cellular response to stress
GO:0071476	0.52	cellular hypotonic response
GO:0007015	0.52	actin filament organization
GO:0006810	0.52	transport

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:0044425	0.98	membrane part
GO:0031224	0.97	intrinsic component of membrane
GO:0044459	0.95	plasma membrane part
GO:0016021	0.95	integral component of membrane
GO:0031226	0.93	intrinsic component of plasma membrane
GO:0005887	0.92	integral component of plasma membrane

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	2x6fA	0.507	3.57	0.083	0.761	2.7.1.137 2.7.1.153 2.7.1.154	23,58
2	0.060	2jepA	0.515	3.97	0.019	0.771	3.2.1.151	64
3	0.060	1hzfA	0.536	4.51	0.068	0.872	3.4.21.43	NA
4	0.060	3ihyC	0.532	3.13	0.085	0.752	2.7.1.137	NA
5	0.060	1r76A	0.512	4.33	0.061	0.835	4.2.2.2	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	0.04	3twtB	0.623	1.72	0.289	0.697	0.55	III	complex1.pdb.gz	24,54,59
2	0.04	3twtB	0.623	1.72	0.289	0.697	0.50	III	complex2.pdb.gz	29,56,58,60,65,107
3	0.04	3b95B	0.618	1.95	0.260	0.706	0.63	III	complex3.pdb.gz	24,58,60,65,68,105
4	0.04	2bkk1	0.608	1.91	0.250	0.697	0.55	III	complex4.pdb.gz	7,24,28,32,33,56
5	0.04	1g3n3	0.614	1.81	0.208	0.706	0.64	III	complex5.pdb.gz	6,29,32,35,56,58,60,65,80,82
6	0.03	2rfmB	0.622	1.70	0.197	0.697	0.65	BU2	complex6.pdb.gz	53,54,55,61,62

	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.