D-I-TASSER Q2Q1W2-D4

D-I-TASSER results for Q2Q1W2-D4

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

Input Sequence in FASTA format

>Q2Q1W2 (99 residues)
APLTKATGDGLKRALQGKVASFTVIGYDHDGEPRLSGGDLMSAVVLGPDGNLFGAEVSDQ
QNGTYVVSYRPQLEGEHLVSVTLCNQHIENSPFKVVVKS

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| APLTKATGDGLKRALQGKVASFTVIGYDHDGEPRLSGGDLMSAVVLGPDGNLFGAEVSDQQNGTYVVSYRPQLEGEHLVSVTLCNQHIENSPFKVVVKS
Prediction	CCSCSSSCCCCCCSSCCCCSSSSSSSSCCCCCSSSCCCCSSSSSSSCCCCCSSSSSSSSCCCCSSSSSSSSCCCSSSSSSSSSCCSSCCCCCSSSSSSC
Confidence	981199928944176693099999998599976631896299999979998677799988998899999966426599999999998899886999829
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| APLTKATGDGLKRALQGKVASFTVIGYDHDGEPRLSGGDLMSAVVLGPDGNLFGAEVSDQQNGTYVVSYRPQLEGEHLVSVTLCNQHIENSPFKVVVKS
Prediction	764040415304503454504020202145454244454403030414755414040324741202030305442403020214753146141505178
	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

CCSCSSSCCCCCCSSCCCCSSSSSSSSCCCCCSSSCCCCSSSSSSSCCCCCSSSSSSSSCCCCSSSSSSSSCCCSSSSSSSSSCCSSCCCCCSSSSSSC
APLTKATGDGLKRALQGKVASFTVIGYDHDGEPRLSGGDLMSAVVLGPDGNLFGAEVSDQQNGTYVVSYRPQLEGEHLVSVTLCNQHIENSPFKVVVKS

1wlhA

0.35

10.55

1.50

DEthreader

PSHSYAEGEGLVKVFDNAPAEFTIFAVDTKGVARTDGGDPFEVAINGPDGLVVDAKVTDNNDGTYGVVYDAPVEGNYNVNVTLRGNPIKNMPIDVKCIE

6fptA1

0.73

20.64

1.79

SPARKS-K

ATASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

6fptA

0.73

0.72

20.34

0.58

MapAlign

--ASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

6fptA1

0.73

20.64

0.48

CEthreader

ATASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

6fptA1

0.73

20.64

1.88

MUSTER

ATASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

6fptA1

0.73

20.64

1.75

HHsearch

ATASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

6fptA1

0.73

20.64

1.69

FFAS-3D

ATASKAHGEGIKRALQGKPASFTVVGYDHDGEPRLSGGDSVSVVLMSPDGNLSSAEVSDHQDGTYTVSYLPKGEGEHLLSVLICNQHIEGSPFKVMVKS

2ds4A

0.33

10.00

0.50

EigenThreader

PAKCVLQGEDLHRAREKQTASFTLLCKDAAGEIMGRGGDNVQVAVVPKKDSPVRTMVQDNKDGTYYISYTPKEPGVYTVWVCIKEQHVQGSPFTVTVRR

1qfhA

0.36

10.82

1.55

CNFpred

AEHSYAEGEGLVKVFDNAPAEFTIFAVDTKGVARTDGGDPFEVAINGPDGLVVDAKVTDNNDGTYGVVYDAPVEGNYNVNVTLRGNPIKNMPIDVKCIE

1wlhA3

0.35

10.55

1.50

DEthreader

PSHSYAEGEGLVKVFDNAPAEFTIFAVDTKGVARTDGGDPFEVAINGPDGLVVDAKVTDNNDGTYGVVYDAPVEGNYNVNVTLRGNPIKNMPIDVKCIE

(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	0.8945

(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	1wlhA	0.96	0.75	0.364	1.000	model1_1wlhA.pdb.gz
2	6fptA1	0.94	0.95	0.727	1.000	model1_6fptA1.pdb.gz
3	2ds4A	0.92	1.29	0.333	1.000	model1_2ds4A.pdb.gz
4	4umgA	0.89	1.25	0.219	0.970	model1_4umgA.pdb.gz
5	2dibA	0.86	1.47	0.347	0.960	model1_2dibA.pdb.gz
6	4m9pA	0.85	1.58	0.337	0.929	model1_4m9pA.pdb.gz
7	3rghA	0.84	1.26	0.267	0.909	model1_3rghA.pdb.gz
8	3v8oA	0.84	1.47	0.253	0.919	model1_3v8oA.pdb.gz
9	2dj4A	0.84	1.54	0.348	0.929	model1_2dj4A.pdb.gz
10	2diaA	0.83	1.61	0.185	0.929	model1_2diaA.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:1901363	0.69	heterocyclic compound binding
GO:0097159	0.69	organic cyclic compound binding
GO:0003824	0.65	catalytic activity
GO:0016740	0.63	transferase activity
GO:0003676	0.62	nucleic acid binding
GO:0004842	0.61	ubiquitin-protein transferase activity
GO:0003723	0.60	RNA 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:0009987	0.86	cellular process
GO:0044699	0.83	single-organism process
GO:0065007	0.76	biological regulation
GO:0050789	0.72	regulation of biological process
GO:0032502	0.70	developmental process
GO:0050794	0.69	regulation of cellular process
GO:0044767	0.68	single-organism developmental process
GO:0008152	0.59	metabolic process
GO:0071704	0.57	organic substance metabolic process
GO:0044238	0.56	primary metabolic process
GO:0044237	0.56	cellular metabolic process
GO:0044260	0.55	cellular macromolecule metabolic process
GO:0048856	0.50	anatomical structure development

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:0044424	1.00	intracellular part
GO:0043226	0.78	organelle
GO:0043229	0.76	intracellular organelle
GO:0044444	0.69	cytoplasmic part
GO:0043232	0.61	intracellular non-membrane-bounded organelle
GO:0032991	0.59	macromolecular complex
GO:0005737	0.52	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	0.150	2rq8A	0.612	2.58	0.148	0.818	2.7.11.1	73,80
2	0.115	2dleA	0.605	2.62	0.120	0.838	3.1.3.48	57,67
3	0.067	1u2hA	0.596	3.25	0.058	0.849	2.7.11.1	21,46
4	0.067	2bk8A	0.596	3.26	0.071	0.859	2.7.11.1	91
5	0.067	1zvyA	0.631	3.22	0.090	0.899	3.2.1.17	10

	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	0.36	2brqB	0.770	2.28	0.333	0.909	1.22	III	complex1.pdb.gz	26,41,42,43,44,45,46,47,48,53,55,57,83
2	0.33	2w0pA	0.804	1.81	0.333	0.909	1.17	III	complex2.pdb.gz	40,41,42,43,45,46,47,78
3	0.07	3iswB	0.811	1.74	0.333	0.909	1.19	III	complex3.pdb.gz	41,42,43,44,45,46,47,48
4	0.06	2bp3B	0.780	2.15	0.322	0.909	1.05	III	complex4.pdb.gz	7,8,11,12,86,87,89,90,92,93
5	0.02	2d0gA	0.673	2.65	0.033	0.909	0.85	UUU	complex5.pdb.gz	36,37,58,59,60,61,63

	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.