D-I-TASSER Q15904

D-I-TASSER results for Q15904

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

Summary of the Protein

Uniprot ID: Q15904
Protein Name: V-type proton ATPase subunit S1
Gene Name: ATP6AP1

Input Sequence in FASTA format

>Q15904 (470 residues)
MMAAMATARVRMGPRCAQALWRMPWLPVFLSLAAAAAAAAAEQQVPLVLWSSDRDLWAPA
ADTHEGHITSDLQLSTYLDPALELGPRNVLLFLQDKLSIEDFTAYGGVFGNKQDSAFSNL
ENALDLAPSSLVLPAVDWYAVSTLTTYLQEKLGASPLHVDLATLRELKLNASLPALLLIR
LPYTASSGLMAPREVLTGNDEVIGQVLSTLKSEDVPYTAALTAVRPSRVARDVAVVAGGL
GRQLLQKQPVSPVIHPPVSYNDTAPRILFWAQNFSVAYKDQWEDLTPLTFGVQELNLTGS
FWNDSFARLSLTYERLFGTTVTFKFILANRLYPVSARHWFTMERLEVHSNGSVAYFNASQ
VTGPSIYSFHCEYVSSLSKKGSLLVARTQPSPWQMMLQDFQIQAFNVMGEQFSYASDCAS
FFSPGIWMGLLTSLFMLFIFTYGLHMILSLKTMDRFDDHKGPTISLTQIV

Predicted Contact and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

D-I-TASSER simulation is guided by the consensus contact map (left figure) and distance map (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.

Information of Domain

No. of Domain	Domain	Domain Boundary	Length of Domain	Models of Domain	Sequence
1	Q15904-D1	1-254	254		MMAAMATARVRMGPRCAQALWRMPWLPVFLSLAAAAAAAAAEQQVPLVLWSSDRDLWAPAADTHEGHITSDLQLSTYLDPALELGPRNVLLFLQDKLSIEDFTAYGGVFGNKQDSAFSNLENALDLAPSSLVLPAVDWYAVSTLTTYLQEKLGASPLHVDLATLRELKLNASLPALLLIRLPYTASSGLMAPREVLTGNDEVIGQVLSTLKSEDVPYTAALTAVRPSRVARDVAVVAGGLGRQLLQKQPVSPVI
2	Q15904-D2	255-470	216		HPPVSYNDTAPRILFWAQNFSVAYKDQWEDLTPLTFGVQELNLTGSFWNDSFARLSLTYERLFGTTVTFKFILANRLYPVSARHWFTMERLEVHSNGSVAYFNASQVTGPSIYSFHCEYVSSLSKKGSLLVARTQPSPWQMMLQDFQIQAFNVMGEQFSYASDCASFFSPGIWMGLLTSLFMLFIFTYGLHMILSLKTMDRFDDHKGPTISLTQIV

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.53

(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	6xbws	0.40	1.76	0.737	0.421	model1_6xbws.pdb.gz
2	7by5A	0.38	7.18	0.060	0.615	model1_7by5A.pdb.gz
3	1f31A	0.38	6.94	0.050	0.598	model1_1f31A.pdb.gz
4	3ffzA	0.37	7.08	0.050	0.598	model1_3ffzA.pdb.gz
5	6vr4A	0.37	7.74	0.037	0.634	model1_6vr4A.pdb.gz
6	2xr9A	0.37	6.80	0.040	0.568	model1_2xr9A.pdb.gz
7	4b3hA	0.36	7.02	0.031	0.579	model1_4b3hA.pdb.gz
8	2pn5A	0.36	7.65	0.050	0.619	model1_2pn5A.pdb.gz
9	5bqnA	0.36	7.17	0.050	0.585	model1_5bqnA.pdb.gz
10	3cfrA	0.35	7.56	0.053	0.604	model1_3cfrA.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:0017137	0.99	Rab GTPase 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:0051179	1.00	localization
GO:2000026	0.99	regulation of multicellular organismal development
GO:0051641	0.99	cellular localization
GO:0050794	0.99	regulation of cellular process
GO:0006885	0.99	regulation of pH
GO:0051234	0.90	establishment of localization
GO:0048518	0.86	positive regulation of biological process
GO:0043408	0.86	regulation of MAPK cascade
GO:2001206	0.85	positive regulation of osteoclast development
GO:0070374	0.85	positive regulation of ERK1 and ERK2 cascade
GO:0051656	0.85	establishment of organelle localization
GO:0045921	0.85	positive regulation of exocytosis
GO:0045851	0.85	pH reduction
GO:0045780	0.85	positive regulation of bone resorption
GO:0045669	0.85	positive regulation of osteoblast differentiation
GO:0044699	0.66	single-organism process
GO:0009987	0.55	cellular 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:0044464	0.95	cell part
GO:0016020	0.82	membrane
GO:0044424	0.78	intracellular part
GO:0044444	0.72	cytoplasmic part
GO:0043227	0.66	membrane-bounded organelle
GO:0031982	0.60	vesicle
GO:0044446	0.59	intracellular organelle part
GO:0031988	0.59	membrane-bounded vesicle
GO:0070062	0.58	extracellular exosome

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	1ofdA	0.321	7.55	0.048	0.549	1.4.7.1	NA
2	0.060	3b9jC	0.304	7.17	0.044	0.494	1.17.3.2 1.17.1.4	NA
3	0.060	2vuaA	0.262	7.29	0.040	0.438	3.4.24.69	302
4	0.060	2x58A	0.354	7.05	0.040	0.557	5.3.3.8 4.2.1.17 1.1.1.35	NA
5	0.060	1zcjA	0.228	7.17	0.013	0.364	1.1.1.35	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	1g9aA	0.342	7.46	0.029	0.577	0.11	BAB	complex1.pdb.gz	408,412,413
2	0.01	3cq8A	0.360	7.22	0.065	0.592	0.12	TTP	complex2.pdb.gz	425,428,429,430,431,432
3	0.01	2p5oA	0.309	7.63	0.037	0.536	0.20	QNA	complex3.pdb.gz	363,364,407,408
4	0.01	2oyqD	0.349	7.41	0.053	0.583	0.29	QNA	complex4.pdb.gz	427,431,432,433
5	0.01	3taeD	0.344	7.62	0.056	0.594	0.20	QNA	complex5.pdb.gz	361,363,366,367
6	0.01	3tafD	0.344	7.52	0.053	0.583	0.17	QNA	complex6.pdb.gz	426,428,429,434,435
7	0.01	3rmaD	0.349	7.59	0.053	0.600	0.14	QNA	complex7.pdb.gz	363,364,427,430
8	0.01	2oyqA	0.302	7.72	0.016	0.521	0.19	N5P	complex8.pdb.gz	380,384,427
9	0.01	1q9xA	0.345	7.59	0.046	0.587	0.16	QNA	complex9.pdb.gz	362,363,406,407

	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.