D-I-TASSER Q2VPA4-D5

D-I-TASSER results for Q2VPA4-D5

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

Input Sequence in FASTA format

>Q2VPA4 (61 residues)
SCETPPVPVNGMVHVITDIHVGSRINYSCTTGHRLIGHSSAECILSGNTAHWSMKPPICQ
Q

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| SCETPPVPVNGMVHVITDIHVGSRINYSCTTGHRLIGHSSAECILSGNTAHWSMKPPICQQ
Prediction	CCCCCCCCCCCSSSCCCCCSCCCSSSSSSCCCCSSSCCCSSSSSCCCCCCSSCCCCCSCCC
Confidence	9789999998189828985328299999189918915995799706996735789981079
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| SCETPPVPVNGMVHVITDIHVGSRINYSCTTGHRLIGHSSAECILSGNTAHWSMKPPICQQ
Prediction	8466275143041435751423230403445314033474242345476451456424358
	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

CCCCCCCCCCCSSSCCCCCSCCCSSSSSSCCCCSSSCCCSSSSSCCCCCCSSCCCCCSCCC
SCETPPVPVNGMVHVITDIHVGSRINYSCTTGHRLIGHSSAECILSGNTAHWSMKPPICQQ

1ghqC1

0.38

11.18

1.33

DEthreader

SCGSPPPILNGRISYYSTIAVGTVIRYSCSGTFRLIGEKSLLCITKKVDGTWDKPAPKCEY

3o8eB3

0.34

10.30

2.53

SPARKS-K

TCPYIRDPLNGQAVPANGYEFGYQMHFICNEGYYLIGEEILYCELKGSVAIWSGKPPICEK

2q7zA

0.54

15.61

0.66

MapAlign

SCGPPPEPFNGMVHINTDTQFGSTVNYSCNEGFRLIGSPSTTCLVSGNNVTWDKKAPICEI

2q7zA

0.54

15.61

0.46

CEthreader

SCGPPPEPFNGMVHINTDTQFGSTVNYSCNEGFRLIGSPSTTCLVSGNNVTWDKKAPICEI

1ojyC

0.38

11.18

1.47

MUSTER

SCPNPGEIRNGQIDVPGGILFGATISFSCNTGYKLFGSTSSFCLISGSSVQWSDPLPECRE

2q7zA

0.29

0.28

8.48

1.08

HHsearch

VCQPPPEILHGEHTPQDNFSPGQEVFYSCEPGYDLRGAASLHCT---PQGDWSPEAPRCAV

1ojyC3

0.38

11.16

1.01

FFAS-3D

SCPNPGEIRNGQIDVPGGILFGATISFSCNTGYKLFGSTSSFCLISGSSVQWSDPLPECR-

3o8eB

0.34

10.30

0.60

EigenThreader

TCPYIRDPLNGQAVPNGTYEFGYQMHFICNEGYYLIGEEILYCELKGSVAIWSGKPPICEK

2xrbA

0.54

15.61

1.90

CNFpred

QCETPLDPQNGIVHVNTDIRFGSSITYTCNEGYRLIGSSSAMCIISDQSVAWDAEAPICES

1ghqC

0.38

11.18

1.33

DEthreader

SCGSPPPILNGRISYYSTIAVGTVIRYSCSGTFRLIGEKSLLCITKKVDGTWDKPAPKCEY

(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	0.7563

(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	1ojyC	0.94	0.72	0.377	1.000	model1_1ojyC.pdb.gz
2	3o8eB3	0.94	0.71	0.344	1.000	model1_3o8eB3.pdb.gz
3	2q7zA	0.92	0.85	0.541	1.000	model1_2q7zA.pdb.gz
4	2o39C	0.89	1.00	0.344	1.000	model1_2o39C.pdb.gz
5	1ghqC1	0.87	1.26	0.377	1.000	model1_1ghqC1.pdb.gz
6	2gsxA	0.86	1.58	0.295	1.000	model1_2gsxA.pdb.gz
7	2atyA1	0.85	1.50	0.377	1.000	model1_2atyA1.pdb.gz
8	2a55A2	0.83	1.35	0.344	1.000	model1_2a55A2.pdb.gz
9	4c16A	0.83	1.20	0.259	0.951	model1_4c16A.pdb.gz
10	3gawA8	0.82	1.25	0.241	0.951	model1_3gawA8.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:0004872	0.75	receptor activity
GO:0001618	0.63	virus receptor activity
GO:0001848	0.60	complement binding
GO:0004888	0.59	transmembrane signaling receptor activity
GO:0004875	0.54	complement receptor activity
GO:0001855	0.53	complement component C4b binding
GO:0004877	0.52	complement component C3b receptor activity
GO:0001861	0.52	complement component C4b receptor activity
GO:0001851	0.52	complement component C3b 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:0065007	0.91	biological regulation
GO:0050789	0.90	regulation of biological process
GO:0048583	0.82	regulation of response to stimulus
GO:0002682	0.81	regulation of immune system process
GO:0050794	0.80	regulation of cellular process
GO:0050776	0.80	regulation of immune response
GO:0048518	0.77	positive regulation of biological process
GO:0019222	0.75	regulation of metabolic process
GO:0002376	0.75	immune system process
GO:0080090	0.74	regulation of primary metabolic process
GO:0060255	0.74	regulation of macromolecule metabolic process
GO:0050896	0.74	response to stimulus
GO:0048523	0.74	negative regulation of cellular process
GO:0051246	0.73	regulation of protein metabolic process
GO:0031323	0.72	regulation of cellular metabolic process
GO:0080134	0.71	regulation of response to stress
GO:0032268	0.71	regulation of cellular protein metabolic process
GO:0032101	0.71	regulation of response to external stimulus
GO:0010468	0.71	regulation of gene expression
GO:0002697	0.70	regulation of immune effector process
GO:0044699	0.69	single-organism process
GO:0030449	0.69	regulation of complement activation
GO:0010629	0.69	negative regulation of gene expression
GO:0048585	0.68	negative regulation of response to stimulus
GO:0031324	0.68	negative regulation of cellular metabolic process
GO:0045916	0.67	negative regulation of complement activation
GO:0008152	0.66	metabolic process
GO:0006955	0.66	immune response
GO:0002684	0.66	positive regulation of immune system process
GO:0048584	0.65	positive regulation of response to stimulus
GO:0050778	0.64	positive regulation of immune response
GO:0051704	0.63	multi-organism process
GO:0030450	0.63	regulation of complement activation, classical pathway
GO:0002253	0.63	activation of immune response
GO:0048522	0.62	positive regulation of cellular process
GO:0045959	0.62	negative regulation of complement activation, classical pathway
GO:0046718	0.61	viral entry into host cell
GO:0009987	0.59	cellular process
GO:0010604	0.58	positive regulation of macromolecule metabolic process
GO:0051247	0.57	positive regulation of protein metabolic process
GO:0031325	0.57	positive regulation of cellular metabolic process
GO:0032270	0.56	positive regulation of cellular protein metabolic process
GO:0002252	0.55	immune effector process
GO:0044763	0.53	single-organism cellular process
GO:0071704	0.52	organic substance metabolic process
GO:0050790	0.52	regulation of catalytic activity
GO:0045957	0.52	negative regulation of complement activation, alternative pathway
GO:1900005	0.51	positive regulation of serine-type endopeptidase activity
GO:1900004	0.51	negative regulation of serine-type endopeptidase 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 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	0.90	cell part
GO:0044425	0.67	membrane part
GO:0044459	0.57	plasma membrane part
GO:0043234	0.43	protein complex
GO:0016020	0.40	membrane
GO:0044424	0.39	intracellular part
GO:0043227	0.38	membrane-bounded organelle
GO:0044421	0.35	extracellular region part
GO:0016021	0.31	integral component of membrane
GO:0009986	0.31	cell surface
GO:0044422	0.30	organelle part
GO:0005579	0.30	membrane attack 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	1i1iP	0.495	3.94	0.103	0.902	3.4.24.16	NA
2	0.060	3ecrA	0.499	3.34	0.052	0.918	2.5.1.61	NA
3	0.060	1zdnB	0.452	3.80	0.073	0.885	6.3.2.19	11,41
4	0.060	3ecdB	0.497	3.35	0.036	0.902	2.1.2.1	NA
5	0.060	1ogoX	0.476	3.78	0.102	0.902	3.2.1.11	10,14

	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	0.18	1cklE	0.876	1.06	0.344	1.000	0.50	UUU	complex1.pdb.gz	27,28,36,39
2	0.08	1elvA	0.795	1.53	0.259	0.951	0.59	UUU	complex2.pdb.gz	12,14,26,37,57
3	0.07	1h030	0.905	0.86	0.367	0.984	0.91	III	complex3.pdb.gz	34,36,37,46,47,51,52,53,55
4	0.06	1ridA	0.611	2.71	0.333	0.984	1.48	UUU	complex4.pdb.gz	28,29,30,31,32,33,34,61
5	0.06	1y8eA	0.613	2.58	0.356	0.967	0.86	SVR	complex5.pdb.gz	34,35,36,58,60

	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.