D-I-TASSER P08559

D-I-TASSER results for P08559

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

Summary of the Protein

Uniprot ID: P08559
Protein Name: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial
Gene Name: PDHA1

Input Sequence in FASTA format

>P08559 (390 residues)
MRKMLAAVSRVLSGASQKPASRVLVASRNFANDATFEIKKCDLHRLEEGPPVTTVLTRED
GLKYYRMMQTVRRMELKADQLYKQKIIRGFCHLCDGQEACCVGLEAGINPTDHLITAYRA
HGFTFTRGLSVREILAELTGRKGGCAKGKGGSMHMYAKNFYGGNGIVGAQVPLGAGIALA
CKYNGKDEVCLTLYGDGAANQGQIFEAYNMAALWKLPCIFICENNRYGMGTSVERAAAST
DYYKRGDFIPGLRVDGMDILCVREATRFAAAYCRSGKGPILMELQTYRYHGHSMSDPGVS
YRTREEIQEVRSKSDPIMLLKDRMVNSNLASVEELKEIDVEVRKEIEDAAQFATADPEPP
LEELGYHIYSSDPPFEVRGANQWIKFKSVS

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	P08559-D1	1-390	390		MRKMLAAVSRVLSGASQKPASRVLVASRNFANDATFEIKKCDLHRLEEGPPVTTVLTREDGLKYYRMMQTVRRMELKADQLYKQKIIRGFCHLCDGQEACCVGLEAGINPTDHLITAYRAHGFTFTRGLSVREILAELTGRKGGCAKGKGGSMHMYAKNFYGGNGIVGAQVPLGAGIALACKYNGKDEVCLTLYGDGAANQGQIFEAYNMAALWKLPCIFICENNRYGMGTSVERAAASTDYYKRGDFIPGLRVDGMDILCVREATRFAAAYCRSGKGPILMELQTYRYHGHSMSDPGVSYRTREEIQEVRSKSDPIMLLKDRMVNSNLASVEELKEIDVEVRKEIEDAAQFATADPEPPLEELGYHIYSSDPPFEVRGANQWIKFKSVS

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.8043

(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	3exfC	0.92	0.71	0.989	0.931	model1_3exfC.pdb.gz
2	1umbC	0.82	2.50	0.269	0.887	model1_1umbC.pdb.gz
3	2bffA	0.82	2.48	0.251	0.879	model1_2bffA.pdb.gz
4	1qs0A	0.79	2.44	0.237	0.859	model1_1qs0A.pdb.gz
5	3dufA	0.78	2.94	0.261	0.864	model1_3dufA.pdb.gz
6	2xt6A4	0.70	2.84	0.156	0.787	model1_2xt6A4.pdb.gz
7	2jgdA4	0.61	2.68	0.179	0.677	model1_2jgdA4.pdb.gz
8	3mosA	0.55	4.10	0.137	0.659	model1_3mosA.pdb.gz
9	2r8oB	0.55	3.98	0.156	0.651	model1_2r8oB.pdb.gz
10	4q9dA	0.39	3.30	0.127	0.439	model1_4q9dA.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	0.98	oxidoreductase activity
GO:0016903	0.90	oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0004738	0.63	pyruvate dehydrogenase activity
GO:0016624	0.58	oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor

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:0044699	0.96	single-organism process
GO:0008152	0.96	metabolic process
GO:0044710	0.94	single-organism metabolic process
GO:0009987	0.94	cellular process
GO:0044281	0.93	small molecule metabolic process
GO:0071704	0.92	organic substance metabolic process
GO:0044763	0.92	single-organism cellular process
GO:0044237	0.92	cellular metabolic process
GO:0006082	0.88	organic acid metabolic process
GO:0044238	0.73	primary metabolic process
GO:0019752	0.66	carboxylic acid metabolic process
GO:0032787	0.64	monocarboxylic acid metabolic process
GO:0006090	0.61	pyruvate metabolic process
GO:0009058	0.59	biosynthetic process
GO:1901576	0.58	organic substance biosynthetic process
GO:0044249	0.57	cellular biosynthetic process
GO:0006732	0.57	coenzyme metabolic process
GO:0044711	0.56	single-organism biosynthetic process
GO:0006099	0.55	tricarboxylic acid cycle
GO:0009108	0.54	coenzyme biosynthetic process
GO:0006086	0.53	acetyl-CoA biosynthetic process from pyruvate

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:0044444	1.00	cytoplasmic part
GO:0043231	0.90	intracellular membrane-bounded organelle
GO:0005739	0.87	mitochondrion

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	0.552	1umbA	0.823	2.50	0.268	0.887	1.2.4.4	292
2	0.550	1um9C	0.753	2.46	0.267	0.810	1.2.4.4	292
3	0.544	2bffA	0.822	2.48	0.251	0.879	1.2.4.4	292
4	0.392	3dvaA	0.776	2.98	0.261	0.864	1.2.4.1	118,195,197,226,233,288,292
5	0.344	2bp7G	0.820	2.40	0.236	0.885	1.2.4.4	90,153,195,197,292,296

	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	0.90	1ni4A	0.922	0.59	0.997	0.928	1.80	TPP	complex1.pdb.gz	118,119,165,166,167,195,196,197,198,225,227,228,292
2	0.49	3exeA	0.923	0.75	0.994	0.931	1.50	MN	complex2.pdb.gz	196,225,227,228
3	0.39	1v1rA	0.740	2.40	0.240	0.792	1.17	NA	complex3.pdb.gz	117,167,194,195,198,223
4	0.13	3lplA	0.590	4.52	0.101	0.733	0.84	TDP	complex4.pdb.gz	195,196,197,198,225,227,228,229

	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.