D-I-TASSER Q5VUY2-D1

D-I-TASSER results for Q5VUY2-D1

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

Input Sequence in FASTA format

>Q5VUY2 (79 residues)
MAVPWLVLLLALPIFFLGVFVWAVFEHFLTTDIPATLQHPAKLRFLHCIFLYLVTLGNIF
EKLGICSMPKFIRFLHDSV

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| MAVPWLVLLLALPIFFLGVFVWAVFEHFLTTDIPATLQHPAKLRFLHCIFLYLVTLGNIFEKLGICSMPKFIRFLHDSV
Prediction	CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCSSHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHCC
Confidence	8179999999999999999999999999856799989997121678999999999999999976775479999998519
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| MAVPWLVLLLALPIFFLGVFVWAVFEHFLTTDIPATLQHPAKLRFLHCIFLYLVTLGNIFEKLGICSMPKFIRFLHDSV
Prediction	4333333333333333333321111421343512442624220101033313322213004324114333023123748
	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

                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCSSHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHCC
MAVPWLVLLLALPIFFLGVFVWAVFEHFLTTDIPATLQHPAKLRFLHCIFLYLVTLGNIFEKLGICSMPKFIRFLHDSV

1pq6B

0.08

3.03

1.17

DEthreader

SRDARQQRFAHFTELAIISVQEIVDFAKQVPGFQLGREDQIALLKASTIEIMLLETARRY--NHERAMMMKLVSLRTLS

6iu3A2

0.09

3.37

0.54

CEthreader

YLDPKRALQSAFTIAIAYVLGGLVPLIPY--MFIPVARKAVVASVILTLMALLIFGYAKGYFTDNKPFKSALQTALIGA

6iiiA2

0.05

2.37

0.62

EigenThreader

AVDALNEALDSVLLTHYGQRMRQKLGFTEQHSAADEFIDDDWFARYRMQSVNLAQRAIEAAEKGDMTELHRLHEALRNP

1pw4A2

0.15

0.14

4.70

0.53

FFAS-3D

--LLWYIAIANVFVYLLRYGILDWSPTYLKEVKHFALDKSSWAYFLYEYAGIPGTLGWMSDKVFRGNRGATGVFFM---

3dl8C

0.12

0.05

1.77

0.79

SPARKS-K

ISVIIFSLAIGVYLWILDLTFTKIISFILSLR-----------------------------------------------

3rkoB

0.14

0.13

4.29

0.68

CNFpred

--TPVSALIHAATMVTAGVYLIARTHGLFLM-------TPEVLHLVGIVGAVTLLLAGFAALV-QTDIKRVLAYSTMSQ

4nqaB

0.08

3.04

1.17

DEthreader

SRDARQQRFAHFTELAIISVQEIVDFAKQVPGFQLGREDQIALLKASTIEIMLLETARRY-NHESRAMMMKLVSLRTLS

5a63C

0.04

2.03

0.66

MapAlign

VLLQEVFRFAYYKLLRQMAYVSGLSFGIISGFSVINILTSAFLTAAIILLHTFWGVVFFDACYWALGVVSMGLWAFITA

3v5sA1

0.17

0.15

5.00

0.78

MUSTER

VILGVGYFLLGLILLYYGSDWFVLGSERIARH--FNVPSVVFSLVLLIIGLIGVLVGAELFVDG---AKKIALAL---I

1vt4I3

0.15

0.14

4.71

0.61

HHsearch

PERMTLFRMVFLDFRFLESILNTLQQLKFYK--PYI--CDNDPKYERLVNAILDFLPKIEENLICSKYTDLLRIALMAE

(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	0.6098

(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	1xnxA	0.67	2.59	0.080	0.924	model1_1xnxA.pdb.gz
2	1pq6B	0.67	2.82	0.077	0.962	model1_1pq6B.pdb.gz
3	4nqaB	0.67	3.10	0.077	0.975	model1_4nqaB.pdb.gz
4	1xvpD	0.66	2.76	0.105	0.924	model1_1xvpD.pdb.gz
5	2nxxE	0.66	2.83	0.065	0.924	model1_2nxxE.pdb.gz
6	1hg4A	0.66	2.92	0.103	0.949	model1_1hg4A.pdb.gz
7	1g2nA	0.66	2.93	0.090	0.949	model1_1g2nA.pdb.gz
8	1r1kD	0.66	2.71	0.066	0.899	model1_1r1kD.pdb.gz
9	1vw4R	0.65	1.97	0.075	0.848	model1_1vw4R.pdb.gz
10	1osvA	0.65	3.26	0.127	0.975	model1_1osvA.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:0016787	1.00	hydrolase 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:0009056	1.00	catabolic process
GO:0044699	0.63	single-organism 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:0005634	1.00	nucleus
GO:0044446	0.82	intracellular organelle part
GO:0044428	0.78	nuclear part
GO:0044444	0.71	cytoplasmic part
GO:0005654	0.67	nucleoplasm
GO:0005737	0.57	cytoplasm
GO:0032991	0.55	macromolecular 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	0.060	2zufA	0.549	3.55	0.077	0.975	6.1.1.19	NA
2	0.060	1yfmA	0.555	3.08	0.053	0.797	4.2.1.2	NA
3	0.060	2yvkD	0.548	3.71	0.014	0.848	5.3.1.23	NA
4	0.060	1n1zA	0.591	2.81	0.079	0.873	5.5.1.8	74
5	0.060	3dbmA	0.553	3.47	0.026	0.873	4.2.1.92	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	0.22	3ruuA	0.618	3.23	0.114	0.962	0.22	37G	complex1.pdb.gz	12,13,15,16,19,56
2	0.21	1ot7A	0.650	3.27	0.127	0.975	0.26	CHC	complex2.pdb.gz	15,16,19,52,53,55,56,59,60
3	0.19	3omkC	0.602	3.40	0.114	0.975	0.29	OMK	complex3.pdb.gz	52,53,56,59,60,69
4	0.18	3p89A	0.622	3.27	0.114	0.962	0.15	89P	complex4.pdb.gz	52,53,55,59,63
5	0.18	1hg4F	0.662	2.93	0.103	0.949	0.16	LPP	complex5.pdb.gz	52,56,63
6	0.17	3hc6A	0.619	3.39	0.101	0.975	0.18	088	complex6.pdb.gz	53,54,56,57,60
7	0.06	1osvB	0.634	3.32	0.127	0.962	0.26	III	complex7.pdb.gz	58,59,72
8	0.05	3okiC	0.602	3.40	0.114	0.975	0.19	OKI	complex8.pdb.gz	50,54,57,61
9	0.05	3olfC	0.606	3.44	0.114	0.975	0.21	III	complex9.pdb.gz	56,60,65,66
10	0.04	3kfcB	0.648	2.69	0.077	0.911	0.23	61X	complex10.pdb.gz	16,49,52,55,56,59

	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.