D-I-TASSER Q8WXD9-D9

D-I-TASSER results for Q8WXD9-D9

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

Input Sequence in FASTA format

>Q8WXD9 (93 residues)
GLLATARRGPGESADPGPFVEDGTGRQRPRGPSKGEAGVEGPPLAKVEASATLKRRDAQG
PRDSAAEKSTGSILDDIGSMFDDLADQLDAMLE

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| GLLATARRGPGESADPGPFVEDGTGRQRPRGPSKGEAGVEGPPLAKVEASATLKRRDAQGPRDSAAEKSTGSILDDIGSMFDDLADQLDAMLE
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Confidence	965533458999888876422221011346787652222340477777776666665421220555555556899999999999999999739
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| GLLATARRGPGESADPGPFVEDGTGRQRPRGPSKGEAGVEGPPLAKVEASATLKRRDAQGPRDSAAEKSTGSILDDIGSMFDDLADQLDAMLE
Prediction	844442463444477444334544356455445644444643334425354335553565664554253133214312412441164254338
	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

                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
GLLATARRGPGESADPGPFVEDGTGRQRPRGPSKGEAGVEGPPLAKVEASATLKRRDAQGPRDSAAEKSTGSILDDIGSMFDDLADQLDAMLE

2dfsA

0.05

2.43

1.17

DEthreader

PDPEEEKRAQLRVLI--AGQVAYLKIRKAARIKTIRGWLRKKMRMRRAAITIQRYVRGHQARCYATFLRRTRAAIIIQKFQRMYVVRKRYQCM

1y56A3

0.06

2.74

0.51

CEthreader

EYFLVPVVRGDKLIEILAKRVVLATGAIRRPDINPITQAGGKLRFRRGYYSPVLDEYHRIKDGIYVAGSAVSIKPHYANYLEGKLVGAYILKE

6f1tX2

0.08

3.03

0.55

EigenThreader

LQDRVLILERQGHDKDLQLHQSQLELQEVRLSYRQLQGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

5oqlc

0.15

0.13

4.33

0.35

FFAS-3D

------------AKRAWTLAGEATAADRPVNSLHVGKPVPVVTEEVSESIEELIKRRILAGEFDEVLRRRPDMEEEIKRMWKEISAKLDAL--

2lw5A

0.08

0.06

2.58

0.91

SPARKS-K

-MKFIKYLSTAHLNYMNIAVYENGSKIKARVE--NVVNGKSVGARDFDSTEQLESWFYGLPGS---------GLGRIENAMNEISRRENP---

2nrjA

0.22

0.05

1.70

0.36

CNFpred

----------------------------------------------------------------------INALTYMSTQWHDLDSQYSGVLG

7c4jB

0.01

1.16

1.17

DEthreader

FSKS----------L-V-TVSMTRQSAEKSHIFERQMNFLTLLQMEKLDAKLNHLKKLEKFMELERKTLERQQENLLIQRLNFNQNSSKIVNV

2lg1A

0.04

2.14

0.92

MapAlign

--KEVQAVLLTDILVFLQEKDQKYIFASLDQKSTVISLKKLIVREVAHEEKGLFLISMGMTDPEMVEVHASSKEERNSWIQIIQDTINTLNRD

3zifN

0.13

4.45

0.66

MUSTER

GRIYVPARLPKSGSVQDKTGSNMLGGVLPPNSQAHRTETVGTEATRDNLHAEGAR---RPEDQTPYMILVEDSLGGLKRRMDLLEESNQQLLA

2rakA1

0.17

0.09

2.82

0.54

HHsearch

----------------------------------GPLPKEY---QKIGKAQSLATVFSSSGGENDAITEAGKTYEEIASLVAE----------

(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	0.5378

(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	6krzA	0.58	3.50	0.033	0.871	model1_6krzA.pdb.gz
2	6eyuA	0.58	3.52	0.022	0.892	model1_6eyuA.pdb.gz
3	5iauA	0.58	3.30	0.065	0.850	model1_5iauA.pdb.gz
4	4uosA	0.57	3.63	0.058	0.892	model1_4uosA.pdb.gz
5	5z88A2	0.57	3.90	0.044	0.935	model1_5z88A2.pdb.gz
6	4f4cA4	0.57	3.41	0.023	0.903	model1_4f4cA4.pdb.gz
7	5voxb2	0.57	3.97	0.086	0.979	model1_5voxb2.pdb.gz
8	6uh3A	0.57	3.29	0.048	0.828	model1_6uh3A.pdb.gz
9	2p7vA	0.57	3.63	0.061	0.882	model1_2p7vA.pdb.gz
10	3g9gA	0.51	3.49	0.034	0.796	model1_3g9gA.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:0019904	0.38	protein domain specific 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:0007165	1.00	signal transduction

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:0005737	1.00	cytoplasm

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	1k04A	0.513	3.56	0.045	0.785	2.7.10.2	NA
2	0.060	1qi9B	0.523	3.92	0.121	0.892	1.11.1.10	NA
3	0.060	1c17M	0.531	3.98	0.036	0.882	3.6.3.14	NA
4	0.060	2pnoL	0.516	3.30	0.035	0.774	4.4.1.20	NA
5	0.060	1olpA	0.532	4.26	0.032	0.925	3.1.4.3	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	0.02	3gm1B	0.545	3.94	0.092	0.882	0.40	III	complex1.pdb.gz	78,79,82,86
2	0.01	3gm1A	0.551	3.77	0.092	0.860	0.31	III	complex2.pdb.gz	75,78,82,86
3	0.01	2einA	0.556	3.93	0.011	0.914	0.13	HEA	complex3.pdb.gz	8,30,78,88
4	0.01	2eijN	0.555	3.86	0.022	0.903	0.15	HEA	complex4.pdb.gz	43,46,77,82,84,85,88,89
5	0.01	2y69N	0.473	3.68	0.045	0.796	0.12	HEA	complex5.pdb.gz	7,31,37,81,88,91
6	0.01	2einN	0.555	3.95	0.011	0.914	0.12	HEA	complex6.pdb.gz	53,56,79
7	0.01	2eikN	0.555	3.85	0.022	0.903	0.11	HEA	complex7.pdb.gz	35,75,78,81,82,84,85,89

	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.