D-I-TASSER Q9BQG2-D4

D-I-TASSER results for Q9BQG2-D4

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

Input Sequence in FASTA format

>Q9BQG2 (142 residues)
VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVG
HVQYVACQPWPMPSSLMIGCLALAVSTEIKVDKNEIEDARWFTREQVLDVLTKGKQQAFF
VPPSRAIAHQLIKHWIRINPNL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVACQPWPMPSSLMIGCLALAVSTEIKVDKNEIEDARWFTREQVLDVLTKGKQQAFFVPPSRAIAHQLIKHWIRINPNL
Prediction	CCCSSSSSSSSCCCCSSSSSSCCCCCCCCSSCCCCCCCCCCCHHHHHHHHHCCCCCSSSSSSSSSSSSCCCCCCSSSSSSSSSSSCCCCCCCCHHHHHSSSSCHHHHHHHHHCCCCCCSCCCCCCHHHHHHHHHHHHHCCCC
Confidence	9956999999789999999834579998571233226699999999855430223629986799997637899838999999991894358942654113208999999885187665016985419999999999864899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVACQPWPMPSSLMIGCLALAVSTEIKVDKNEIEDARWFTREQVLDVLTKGKQQAFFVPPSRAIAHQLIKHWIRINPNL
Prediction	7300000000166643000022453462200000230444131130030113651514144141112242424310000010114656052475214214504273036205636543121235210013004300753675
	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 AttentionPotential. 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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCSSSSSSSSCCCCSSSSSSCCCCCCCCSSCCCCCCCCCCCHHHHHHHHHCCCCCSSSSSSSSSSSSCCCCCCSSSSSSSSSSSCCCCCCCCHHHHHSSSSCHHHHHHHHHCCCCCCSCCCCCCHHHHHHHHHHHHHCCCC
VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVACQPWPMPSSLMIGCLALAVSTEIKVDKNEIEDARWFTREQVLDVLTKGKQQAFFVPPSRAIAHQLIKHWIRINPNL

1su2A

0.20

0.19

6.08

1.33

DEthreader

ELRAAGVVLLN-ERGDILLVQEKGIPKGLWHIPSGAVEDGENPQDAAVREACEETGLRVRPVKFLGAYLGRFVLILRHVWLAEPEPQTLAPAFTEIAEASFVSREDFAQLY-A-AG--QIR--MY-QTKLFYADALREKGFP

6o3pA2

0.95

0.90

25.29

2.53

SPARKS-K

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLTKGQA--FFVPPSRAIAHQLIKHWVG-----

6o3pA

0.96

0.91

25.47

0.79

MapAlign

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLTKGQ--AFFVPPSRAIAHQLIKHWV------

6o3pA2

0.96

0.91

25.48

0.61

CEthreader

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLTKGQ--AFFVPPSRAIAHQLIKHWVG-----

6o3pA2

0.96

0.91

25.48

2.21

MUSTER

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLT--KGQAFFVPPSRAIAHQLIKHWVG-----

6o3pA

0.96

0.92

25.67

1.62

HHsearch

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLTKG--QAFFVPPSRAIAHQLIKHWVG-----

6o3pA2

0.96

0.91

25.47

2.46

FFAS-3D

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLTKGQ--AFFVPPSRAIAHQLIKHWV------

6o3pA2

0.96

0.91

25.48

0.98

EigenThreader

VDPVVIMQVIHPDGTKCLLGRQKRFPPGMFTCLAGFIEPGETIEDAVRREVEEESGVKVGHVQYVSCQPWPMPSSLMIGCLAVAVSTEIKVDKNEIEDARWFTREQVVDVLT--KGQAFFVPPSRAIAHQLIKHWVG-----

3h95A

0.21

0.19

6.04

1.71

CNFpred

--VGVAGAVFDESTRKILVVQDRNKLKNMWKFPGGLSEPEEDIGDTAVREVFEETGIKSEFRSVLSIRQQ----DMYIICRLKPYSFTINFCQEECLRCEWMDLNDLAKTE-------NTTPITSRVARLLLYGYREGFDKI

1viqA

0.23

7.06

1.33

DEthreader

EGHAAVLLPFDPVRDEVVLIEQIRIAPWLLEMVAGMIEEGESVEDVARREAIEEAGLIVKRTKPVLSFLASGTSERSSIMVGEVDATTASIHGNEDIRVHVVSREQAYQWVEE--G-KI-DNAASVIALQWLQLHHQALKNW

(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	0.9078

(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 AttentionPotential, 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	6o3pA	0.88	1.65	0.919	0.951	model1_6o3pA.pdb.gz
2	1su2A	0.83	1.86	0.194	0.944	model1_1su2A.pdb.gz
3	2yvpA	0.81	2.24	0.212	0.965	model1_2yvpA.pdb.gz
4	1nfsB	0.80	2.34	0.206	0.958	model1_1nfsB.pdb.gz
5	1viqA	0.80	2.39	0.232	0.965	model1_1viqA.pdb.gz
6	2fmlA	0.80	2.55	0.188	0.972	model1_2fmlA.pdb.gz
7	3h95A	0.80	1.75	0.197	0.887	model1_3h95A.pdb.gz
8	2gb5A	0.79	1.97	0.381	0.887	model1_2gb5A.pdb.gz
9	2w4eA	0.79	2.02	0.185	0.915	model1_2w4eA.pdb.gz
10	2pnyA	0.79	2.37	0.153	0.951	model1_2pnyA.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	1.00	catalytic activity
GO:0016787	0.94	hydrolase activity
GO:0016462	0.91	pyrophosphatase activity
GO:0004551	0.55	nucleotide diphosphatase 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:0009987	0.95	cellular process
GO:0008152	0.94	metabolic process
GO:0071704	0.93	organic substance metabolic process
GO:0044237	0.93	cellular metabolic process
GO:1901360	0.92	organic cyclic compound metabolic process
GO:0046483	0.92	heterocycle metabolic process
GO:0044699	0.92	single-organism process
GO:0034641	0.92	cellular nitrogen compound metabolic process
GO:0006725	0.92	cellular aromatic compound metabolic process
GO:0044238	0.90	primary metabolic process
GO:0044763	0.89	single-organism cellular process
GO:0044281	0.88	small molecule metabolic process
GO:0006139	0.88	nucleobase-containing compound metabolic process
GO:0055086	0.81	nucleobase-containing small molecule metabolic process
GO:1901564	0.73	organonitrogen compound metabolic process
GO:0006753	0.70	nucleoside phosphate metabolic process
GO:0009117	0.69	nucleotide metabolic process
GO:1901575	0.61	organic substance catabolic process
GO:0044248	0.61	cellular catabolic process
GO:0044712	0.60	single-organism catabolic process
GO:0006732	0.60	coenzyme metabolic process
GO:1901565	0.59	organonitrogen compound catabolic process
GO:0009166	0.59	nucleotide catabolic process
GO:0019674	0.56	NAD 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	1.00	cell part
GO:0044424	0.98	intracellular part
GO:0044444	0.94	cytoplasmic part
GO:0043231	0.82	intracellular membrane-bounded organelle
GO:0005634	0.51	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	0.296	2gb5A	0.794	1.97	0.381	0.887	3.6.1.22	6,35,41,50,64,75
2	0.202	1xsbA	0.725	2.55	0.162	0.915	3.6.1.17	54,78
3	0.185	1f3yA	0.740	2.40	0.156	0.901	3.6.1.17	50,54,97
4	0.178	2w4eA	0.791	2.02	0.185	0.915	3.6.1.13	NA
5	0.116	1v8mA	0.744	2.60	0.214	0.922	3.6.1.13	24,92

	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	0.39	3o61D	0.782	2.37	0.149	0.944	0.69	GDD	complex1.pdb.gz	2,34,35,36,54,79,128
2	0.24	1nfzA	0.790	2.28	0.201	0.944	0.61	EIP	complex2.pdb.gz	4,34,35,36,50,54,70,73,75,77
3	0.20	1sz3B	0.825	1.90	0.194	0.944	0.71	GNP	complex3.pdb.gz	3,5,33,34,35,70,71,75,77,79
4	0.14	1khzB	0.798	2.58	0.232	0.972	0.67	ADV	complex4.pdb.gz	34,35,36,50,54
5	0.04	2dhoA	0.764	2.56	0.181	0.958	0.66	MN	complex5.pdb.gz	20,32,54

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.