D-I-TASSER P00973-D2

D-I-TASSER results for P00973-D2

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

Input Sequence in FASTA format

>P00973 (245 residues)
LGQLTGGYKPNPQIYVKLIEECTDLQKEGEFSTCFTELQRDFLKQRPTKLKSLIRLVKHW
YQNCKKKLGKLPPQYALELLTVYAWERGSMKTHFNTAQGFRTVLELVINYQQLCIYWTKY
YDFKNPIIEKYLRRQLTKPRPVILDPADPTGNLGGGDPKGWRQLAQEAEAWLNYPCFKNW
DGSPVSSWILLAESNSADDETDDPRRYQKYGYIGTHEYPHFSHRPSTLQAASTPQAEEDW
TCTIL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| LGQLTGGYKPNPQIYVKLIEECTDLQKEGEFSTCFTELQRDFLKQRPTKLKSLIRLVKHWYQNCKKKLGKLPPQYALELLTVYAWERGSMKTHFNTAQGFRTVLELVINYQQLCIYWTKYYDFKNPIIEKYLRRQLTKPRPVILDPADPTGNLGGGDPKGWRQLAQEAEAWLNYPCFKNWDGSPVSSWILLAESNSADDETDDPRRYQKYGYIGTHEYPHFSHRPSTLQAASTPQAEEDWTCTIL
Prediction	CCCCCCCCCCCHHHHHHHHHHHCCCCCCCCSSHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHSSSSSSSCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHCHCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSC
Confidence	99999999999899999999726768888221457999999998587889999999999999951466789956999999999998458987872799999999999853227787623558876789999999863688864599998422245542229999999999983620148999917887688888877555576201255555656666544689842346889999988515529
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| LGQLTGGYKPNPQIYVKLIEECTDLQKEGEFSTCFTELQRDFLKQRPTKLKSLIRLVKHWYQNCKKKLGKLPPQYALELLTVYAWERGSMKTHFNTAQGFRTVLELVINYQQLCIYWTKYYDFKNPIIEKYLRRQLTKPRPVILDPADPTGNLGGGDPKGWRQLAQEAEAWLNYPCFKNWDGSPVSSWILLAESNSADDETDDPRRYQKYGYIGTHEYPHFSHRPSTLQAASTPQAEEDWTCTIL
Prediction	72534574514240034005423547453200100041035005622540340020012005415563672233100000000002305756504125003200410351640101024214273530462035104465321143231433004244530310052034004300044375330530715455636474443344233343045444514435363565444643665030216
	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                 200                 220                 240

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCHHHHHHHHHHHCCCCCCCCSSHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHCCCCCCCCCHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHSSSSSSSCCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHCHCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSC
LGQLTGGYKPNPQIYVKLIEECTDLQKEGEFSTCFTELQRDFLKQRPTKLKSLIRLVKHWYQNCKKKLGKLPPQYALELLTVYAWERGSMKTHFNTAQGFRTVLELVINYQQLCIYWTKYYDFKNPIIEKYLRRQLTKPRPVILDPADPTGNLGGGDPKGWRQLAQEAEAWLNYPCFKNWDGSPVSSWILLAESNSADDETDDPRRYQKYGYIGTHEYPHFSHRPSTLQAASTPQAEEDWTCTIL

1px5B

0.71

0.53

15.19

1.00

DEthreader

LGQWT-PGYKPNPIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLV------------------------------------------------------------

1px5B2

0.70

0.56

15.78

2.41

SPARKS-K

EDHWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI---------------------------------------------------

1px5B

0.73

0.56

15.87

1.26

MapAlign

LGQWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHNKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAW---------------------------------------------------------

1px5B

0.71

0.56

16.00

1.02

CEthreader

LGQWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHNKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI---------------------------------------------------

1px5B2

0.70

0.55

15.67

2.08

MUSTER

EDHWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTGNKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI---------------------------------------------------

1px5B2

0.70

0.55

15.67

4.23

HHsearch

EDHWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGNLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI---------------------------------------------------

1px5B2

0.70

0.55

15.66

2.61

FFAS-3D

-DHWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGNLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQK----------------------------------------------------

1px5B

0.72

0.57

16.11

1.43

EigenThreader

LGQWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI---------------------------------------------------

4ig8A

1.00

0.78

21.83

1.73

CNFpred

LGQLTGGYKPNPQIYVKLIEECTDLQKEGEFSTCFTELQRDFLKQRPTKLKSLIRLVKHWYQNCKKKLGKLPPQYALELLTVYAWERGSMKTHFNTAQGFRTVLELVINYQQLCIYWTKYYDFKNPIIEKYLRRQLTKPRPVILDPADPTGNLGGGDPKGWRQLAQEAEAWLNYPCFKNWDGSPVSSWILL------------------------------------------------------

1px5B2

0.70

0.52

14.73

1.00

DEthreader

--WT--PGYKPNPIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLV------------------------------------------------------------

(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	0.701

(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	1px5B	0.79	0.43	0.716	0.792	model1_1px5B.pdb.gz
2	4s3nA	0.76	1.84	0.463	0.820	model1_4s3nA.pdb.gz
3	4xq7A	0.71	1.07	0.520	0.731	model1_4xq7A.pdb.gz
4	1uddA	0.33	5.43	0.046	0.502	model1_1uddA.pdb.gz
5	2bg5A	0.29	5.95	0.049	0.486	model1_2bg5A.pdb.gz
6	5cwhA	0.28	5.08	0.057	0.429	model1_5cwhA.pdb.gz
7	2ahnA	0.26	5.92	0.064	0.437	model1_2ahnA.pdb.gz
8	3tkuA1	0.25	5.48	0.048	0.412	model1_3tkuA1.pdb.gz
9	2xhgA2	0.24	6.27	0.031	0.416	model1_2xhgA2.pdb.gz
10	1ljyA1	0.22	5.30	0.028	0.347	model1_1ljyA1.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	0.85	heterocyclic compound binding
GO:0097159	0.85	organic cyclic compound binding
GO:0003824	0.83	catalytic activity
GO:0003676	0.83	nucleic acid binding
GO:0016772	0.81	transferase activity, transferring phosphorus-containing groups
GO:0001730	0.80	2'-5'-oligoadenylate synthetase activity
GO:0003723	0.78	RNA binding
GO:0003725	0.77	double-stranded 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	0.97	cellular process
GO:0050896	0.85	response to stimulus
GO:0009615	0.84	response to virus
GO:0008152	0.78	metabolic process
GO:0065007	0.77	biological regulation
GO:0071704	0.75	organic substance metabolic process
GO:0050789	0.75	regulation of biological process
GO:0044699	0.75	single-organism process
GO:0044238	0.75	primary metabolic process
GO:0044237	0.75	cellular metabolic process
GO:0050794	0.74	regulation of cellular process
GO:0006807	0.71	nitrogen compound metabolic process
GO:0048523	0.70	negative regulation of cellular process
GO:0034641	0.70	cellular nitrogen compound metabolic process
GO:1901576	0.68	organic substance biosynthetic process
GO:0050792	0.68	regulation of viral process
GO:0006139	0.68	nucleobase-containing compound metabolic process
GO:0048525	0.67	negative regulation of viral process
GO:0045069	0.66	regulation of viral genome replication
GO:0044763	0.66	single-organism cellular process
GO:0044271	0.66	cellular nitrogen compound biosynthetic process
GO:0045071	0.65	negative regulation of viral genome replication
GO:0044710	0.65	single-organism metabolic process
GO:0034654	0.64	nucleobase-containing compound biosynthetic process
GO:0002376	0.60	immune system process
GO:0006950	0.59	response to stress
GO:1901564	0.57	organonitrogen compound metabolic process
GO:0051607	0.57	defense response to virus
GO:0044281	0.57	small molecule metabolic process
GO:1901566	0.56	organonitrogen compound biosynthetic process
GO:0044711	0.55	single-organism biosynthetic process
GO:0006164	0.53	purine nucleotide biosynthetic 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:0044424	1.00	intracellular part
GO:0005737	0.87	cytoplasm
GO:0043229	0.65	intracellular organelle
GO:0043231	0.58	intracellular membrane-bounded organelle
GO:0005634	0.52	nucleus

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	0.135	1px5B	0.788	0.43	0.716	0.792	2.7.7.-	58
2	0.060	1gq2A	0.408	5.51	0.044	0.653	1.1.1.40	NA
3	0.060	1ahpA	0.423	5.68	0.038	0.702	2.4.1.1	NA
4	0.060	1qz3A	0.428	5.30	0.064	0.682	3.1.1.1	145
5	0.060	1ygpA	0.429	5.73	0.095	0.714	2.4.1.1	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	0.01	2h8o0	0.451	5.24	0.049	0.694	0.13	III	complex1.pdb.gz	40,41,42,43,45,53,57,98,99,102,103
2	0.01	2buaA	0.432	5.56	0.059	0.698	0.30	NDG	complex2.pdb.gz	73,75,76,152,153
3	0.01	3c66A	0.529	3.83	0.074	0.682	0.18	III	complex3.pdb.gz	102,103,152,153
4	0.01	2bgn0	0.430	5.89	0.063	0.722	0.14	III	complex4.pdb.gz	105,152,155,166
5	0.01	1rqjA	0.449	5.49	0.109	0.694	0.17	RIS	complex5.pdb.gz	99,102,107
6	0.01	1q79A	0.529	3.91	0.061	0.686	0.34	3AT	complex6.pdb.gz	85,88,102
7	0.01	1rtr0	0.440	5.25	0.080	0.665	0.11	III	complex7.pdb.gz	77,78,97,99,100,103,107

	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.