D-I-TASSER Q9HBY0

D-I-TASSER results for Q9HBY0

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

Summary of the Protein

Uniprot ID: Q9HBY0
Protein Name: NADPH oxidase 3
Gene Name: NOX3

Input Sequence in FASTA format

>Q9HBY0 (568 residues)
MMGCWILNEGLSTILVLSWLGINFYLFIDTFYWYEEEESFHYTRVILGSTLAWARASALC
LNFNCMLILIPVSRNLISFIRGTSICCRGPWRRQLDKNLRFHKLVAYGIAVNATIHIVAH
FFNLERYHWSQSEEAQGLLAALSKLGNTPNESYLNPVRTFPTNTTTELLRTIAGVTGLVI
SLALVLIMTSSTEFIRQASYELFWYTHHVFIVFFLSLAIHGTGRIVRGQTQDSLSLHNIT
FCRDRYAEWQTVAQCPVPQFSGKEPSAWKWILGPVVLYACERIIRFWRFQQEVVITKVVS
HPSGVLELHMKKRGFKMAPGQYILVQCPAISSLEWHPFTLTSAPQEDFFSVHIRAAGDWT
AALLEAFGAEGQALQEPWSLPRLAVDGPFGTALTDVFHYPVCVCVAAGIGVTPFAALLKS
IWYKCSEAQTPLKLSKVYFYWICRDARAFEWFADLLLSLETRMSEQGKTHFLSYHIFLTG
WDENQALHIALHWDENTDVITGLKQKTFYGRPNWNNEFKQIAYNHPSSSIGVFFCGPKAL
SRTLQKMCHLYSSADPRGVHFYYNKESF

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 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.

Information of Domain

No. of Domain	Domain	Domain Boundary	Length of Domain	Models of Domain	Sequence
1	Q9HBY0-D1	1-290	290		MMGCWILNEGLSTILVLSWLGINFYLFIDTFYWYEEEESFHYTRVILGSTLAWARASALCLNFNCMLILIPVSRNLISFIRGTSICCRGPWRRQLDKNLRFHKLVAYGIAVNATIHIVAHFFNLERYHWSQSEEAQGLLAALSKLGNTPNESYLNPVRTFPTNTTTELLRTIAGVTGLVISLALVLIMTSSTEFIRQASYELFWYTHHVFIVFFLSLAIHGTGRIVRGQTQDSLSLHNITFCRDRYAEWQTVAQCPVPQFSGKEPSAWKWILGPVVLYACERIIRFWRFQ
2	Q9HBY0-D2	291-568	278		QEVVITKVVSHPSGVLELHMKKRGFKMAPGQYILVQCPAISSLEWHPFTLTSAPQEDFFSVHIRAAGDWTAALLEAFGAEGQALQEPWSLPRLAVDGPFGTALTDVFHYPVCVCVAAGIGVTPFAALLKSIWYKCSEAQTPLKLSKVYFYWICRDARAFEWFADLLLSLETRMSEQGKTHFLSYHIFLTGWDENQALHIALHWDENTDVITGLKQKTFYGRPNWNNEFKQIAYNHPSSSIGVFFCGPKALSRTLQKMCHLYSSADPRGVHFYYNKESF

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8

(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	7d3eA	0.66	5.23	0.222	0.854	model1_7d3eA.pdb.gz
2	6wxrA	0.62	5.28	0.243	0.810	model1_6wxrA.pdb.gz
3	6t1tA	0.47	5.08	0.071	0.579	model1_6t1tA.pdb.gz
4	2bf4A	0.47	5.15	0.084	0.579	model1_2bf4A.pdb.gz
5	1gvhA	0.47	4.41	0.128	0.560	model1_1gvhA.pdb.gz
6	1tllA	0.46	5.60	0.063	0.595	model1_1tllA.pdb.gz
7	5gxuA	0.45	5.41	0.103	0.563	model1_5gxuA.pdb.gz
8	1ja0A	0.44	5.53	0.059	0.563	model1_1ja0A.pdb.gz
9	6o0aA	0.43	4.74	0.153	0.526	model1_6o0aA.pdb.gz
10	4g1bA	0.43	5.11	0.155	0.537	model1_4g1bA.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:0016491	0.95	oxidoreductase activity
GO:0016651	0.73	oxidoreductase activity, acting on NAD(P)H
GO:0050664	0.72	oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
GO:0016175	0.51	superoxide-generating NADPH oxidase 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 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	0.90	cellular process
GO:0044699	0.87	single-organism process
GO:0050896	0.82	response to stimulus
GO:0065007	0.80	biological regulation
GO:0008152	0.76	metabolic process
GO:0050789	0.70	regulation of biological process
GO:0044237	0.70	cellular metabolic process
GO:0050794	0.65	regulation of cellular process
GO:0072593	0.58	reactive oxygen species metabolic process
GO:0032502	0.54	developmental process
GO:0044767	0.52	single-organism developmental process
GO:0044763	0.52	single-organism cellular process
GO:0006950	0.51	response to stress
GO:0042221	0.50	response to chemical

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	0.96	cell part
GO:0016020	0.72	membrane
GO:0044424	0.71	intracellular part
GO:0044425	0.60	membrane part
GO:0044444	0.59	cytoplasmic part
GO:0043226	0.57	organelle
GO:0043227	0.55	membrane-bounded organelle
GO:0044459	0.52	plasma membrane part
GO:0032991	0.51	macromolecular complex
GO:0005886	0.51	plasma membrane

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	2cndA	0.367	3.07	0.139	0.407	1.7.1.1	NA
2	0.060	1f20A	0.389	3.54	0.090	0.440	1.14.13.39	NA
3	0.060	1cqxB	0.380	5.85	0.123	0.509	1.14.12.17	NA
4	0.060	1bxrA	0.370	7.26	0.049	0.576	6.3.5.5	NA
5	0.060	3es9B	0.405	4.49	0.073	0.481	1.6.2.4	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	1qfyA	0.384	3.50	0.081	0.433	0.11	NAP	complex1.pdb.gz	178,179,217,219,220,271
2	0.01	1gjrA	0.379	3.44	0.091	0.426	0.15	NAP	complex2.pdb.gz	68,113,221,227
3	0.01	2bpoA	0.469	4.97	0.079	0.572	0.10	NAP	complex3.pdb.gz	178,180,220,221,224
4	0.01	2bf4A	0.470	5.15	0.084	0.579	0.15	FMN	complex4.pdb.gz	59,60,61,62
5	0.01	1tllB	0.458	5.31	0.065	0.579	0.18	NAP	complex5.pdb.gz	176,177,221,222
6	0.01	1ja0B	0.385	3.70	0.074	0.438	0.11	NAP	complex6.pdb.gz	68,105,185
7	0.01	1tllA	0.462	5.60	0.063	0.595	0.12	NAP	complex7.pdb.gz	220,222,271,272
8	0.01	2bsaA	0.379	3.41	0.091	0.426	0.12	UUU	complex8.pdb.gz	106,108,174,175,221,265,266,267
9	0.01	1j9zA	0.459	4.90	0.064	0.562	0.18	FMN	complex9.pdb.gz	66,67,68,111,185
10	0.01	1tllA	0.462	5.60	0.063	0.595	0.14	FMN	complex10.pdb.gz	54,55,56,119,178,220

	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.