D-I-TASSER Q96C86-D2

D-I-TASSER results for Q96C86-D2

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

Input Sequence in FASTA format

>Q96C86 (191 residues)
DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDL
KWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVY
LHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDP
LLKLLQEAQQS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
Prediction	CSSSSSCCHHHHHHHHHHHHHCCCCCCHHHHHHHHCCCCCCSSSSSCCCCCCCSSSSCCCCCCCCCHHHSSSSSSSCCCCCCCHHHCCHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSSSSCCCCCCCCSSSSSSSCCCCCCCCCCCSSSSHHHHHHHHHCCCHHHHSSSSSSSSCCCCHHHHHHHHHCCC
Confidence	95999729999999855677526776158999974777644169856999875899516888988844537999862468987566888899999999999999999982999020899981799701179999951478885411212207999999711924550136899825897799999984159
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS
Prediction	83310411262046203311554735151021005465443300141764630000000331565425201000004445051044036611510430162035003731717633010100130033100000012417342331220100430051053446204523030304564500530464678
	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                 100                 120                 140                 160                 180

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CSSSSSCCHHHHHHHHHHHHHCCCCCCHHHHHHHHCCCCCCSSSSSCCCCCCCSSSSCCCCCCCCCHHHSSSSSSSCCCCCCCHHHCCHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSSSSCCCCCCCCSSSSSSSCCCCCCCCCCCSSSSHHHHHHHHHCCCHHHHSSSSSSSSCCCCHHHHHHHHHCCC
DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLHVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

6gbsA

0.32

9.62

1.50

DEthreader

GVRFVTETPEIYRDYVRPYMQAQAGRLNWVYNIIEGRKEVEDVIYRTQDPEEGFLLLPDLNWDRKTVEALHLLGIVERRDLWSLRDLKKKHLPWLRHMREKLIEATTKVYTVEADQLKLYLHYQPTYYHLNIHIVHVQEAGATQATGKAVGLESVMEQLEHMGVGMDRVTMCYTLGEASDLWVDFEPLKRK

1st0A2

0.99

27.86

3.72

SPARKS-K

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A

0.99

0.98

27.57

1.71

MapAlign

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQ--

1st0A2

0.99

27.86

1.41

CEthreader

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A2

0.99

27.86

3.05

MUSTER

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A

0.99

27.86

4.34

HHsearch

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A2

0.99

27.86

3.07

FFAS-3D

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A

0.99

27.86

1.70

EigenThreader

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

1st0A

0.99

27.86

2.76

CNFpred

DLRLIRETGDDYRNITLPHLESQSLSIQWVYNILDKKAEADRIVFENPDPSDGFVLIPDLKWNQQQLDDLYLIAICHRRGIRSLRDLTPEHLPLLRNILHQGQEAILQRYRMKGDHLRVYLHYLPSYYHLNVHFTALGFEAPGSGVERAHLLAEVIENLECDPRHYQQRTLTFALRADDPLLKLLQEAQQS

6gbsA2

0.32

9.62

1.50

DEthreader

GVRFVTETPEIYRDYVRPYMQAQAGRLNWVYNIIEGRKEVEDVIYRTQDPEEGFLLLPDLNWDRKTVEALHLLGIVERRDLWSLRDLKKKHLPWLRHMREKLIEATTKVYTVEADQLKLYLHYQPTYYHLNIHIVHVQEAGATQATGKAVGLESVMEQLEHMGVGMDRVTMCYTLGEASDLWVDFEPLKRK

(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	0.8841

(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	1st0A2	0.98	0.74	0.995	1.000	model1_1st0A2.pdb.gz
2	5bv3A	0.92	1.86	0.340	1.000	model1_5bv3A.pdb.gz
3	6gbsA	0.90	2.01	0.335	1.000	model1_6gbsA.pdb.gz
4	4ndfA	0.62	3.04	0.177	0.733	model1_4ndfA.pdb.gz
5	3sp4A	0.57	3.30	0.125	0.717	model1_3sp4A.pdb.gz
6	3n1sA	0.49	2.81	0.161	0.571	model1_3n1sA.pdb.gz
7	4eguA	0.49	2.41	0.142	0.560	model1_4eguA.pdb.gz
8	1av5A	0.49	2.25	0.174	0.550	model1_1av5A.pdb.gz
9	1xquB	0.49	2.51	0.130	0.555	model1_1xquB.pdb.gz
10	3imiA	0.48	3.57	0.091	0.607	model1_3imiA.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
GO:0050072	0.98	m7G(5')pppN diphosphatase activity
GO:1901363	0.93	heterocyclic compound binding
GO:0097159	0.93	organic cyclic compound binding
GO:0003676	0.92	nucleic acid binding
GO:0003723	0.91	RNA binding
GO:0000340	0.89	RNA 7-methylguanosine cap 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	1.00	cellular process
GO:0008152	0.97	metabolic process
GO:1901360	0.96	organic cyclic compound metabolic process
GO:0044260	0.96	cellular macromolecule metabolic process
GO:0044238	0.96	primary metabolic process
GO:0034641	0.96	cellular nitrogen compound metabolic process
GO:0016071	0.95	mRNA metabolic process
GO:0050896	0.86	response to stimulus
GO:0065007	0.79	biological regulation
GO:0050794	0.78	regulation of cellular process
GO:0042221	0.73	response to chemical
GO:0051716	0.72	cellular response to stimulus
GO:0070887	0.67	cellular response to chemical stimulus
GO:0048523	0.63	negative regulation of cellular process
GO:0006397	0.63	mRNA processing
GO:0045292	0.62	mRNA cis splicing, via spliceosome
GO:0043069	0.62	negative regulation of programmed cell death
GO:0036245	0.62	cellular response to menadione
GO:1901575	0.56	organic substance catabolic process
GO:0044248	0.55	cellular catabolic process
GO:0009057	0.55	macromolecule catabolic process
GO:0006401	0.54	RNA catabolic process
GO:0006402	0.53	mRNA catabolic process
GO:0000956	0.51	nuclear-transcribed mRNA catabolic process
GO:0044699	0.50	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:0043229	1.00	intracellular organelle
GO:0005737	0.93	cytoplasm
GO:0043227	0.92	membrane-bounded organelle
GO:0005634	0.91	nucleus
GO:0044444	0.67	cytoplasmic part

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	0.067	3rhnA	0.495	2.27	0.191	0.550	3.-.-.-	NA
2	0.060	2qubA	0.442	5.50	0.051	0.775	3.1.1.3	NA
3	0.060	2vdcF	0.449	5.45	0.056	0.801	1.4.1.13	53
4	0.060	3g7nB	0.437	5.03	0.041	0.707	3.1.1.3	NA
5	0.060	1yiqA	0.436	5.54	0.064	0.764	1.1.99.-	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.79	1st0B	0.983	0.57	0.995	0.995	1.72	GTG	complex1.pdb.gz	29,39,42,57,58,59,60,61,73,122,125,126,127,131,133,148,176
	2	0.03	3llj0	0.495	2.23	0.182	0.550	0.94	III	complex2.pdb.gz	84,85,87,88,89,92,93,96,97,100,103,113,117,118,119,120,121,122,123,133,139,140,145

	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.