D-I-TASSER Q03426

D-I-TASSER results for Q03426

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

Summary of the Protein

Uniprot ID: Q03426
Protein Name: Mevalonate kinase
Gene Name: MVK

Input Sequence in FASTA format

>Q03426 (396 residues)
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVSLNLRTFLRLQPHSNGKVDLSLPNIGIKR
AWDVARLQSLDTSFLEQGDVTTPTSEQVEKLKEVAGLPDDCAVTERLAVLAFLYLYLSIC
RKQRALPSLDIVVWSELPPGAGLGSSAAYSVCLAAALLTVCEEIPNPLKDGDCVNRWTKE
DLELINKWAFQGERMIHGNPSGVDNAVSTWGGALRYHQGKISSLKRSPALQILLTNTKVP
RNTRALVAGVRNRLLKFPEIVAPLLTSIDAISLECERVLGEMGEAPAPEQYLVLEELIDM
NQHHLNALGVGHASLDQLCQVTRARGLHSKLTGAGGGGCGITLLKPGLEQPEVEATKQAL
TSCGFDCLETSIGAPGVSIHSATSLDSRVQQALDGL

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	Q03426-D1	1-224,374-396	247		MLSEVLLVSAPGKVILHGEHAVVHGKVALAVSLNLRTFLRLQPHSNGKVDLSLPNIGIKRAWDVARLQSLDTSFLEQGDVTTPTSEQVEKLKEVAGLPDDCAVTERLAVLAFLYLYLSICRKQRALPSLDIVVWSELPPGAGLGSSAAYSVCLAAALLTVCEEIPNPLKDGDCVNRWTKEDLELINKWAFQGERMIHGNPSGVDNAVSTWGGALRYHQGKISSLAPGVSIHSATSLDSRVQQALDGL
2	Q03426-D2	225-373	149		KRSPALQILLTNTKVPRNTRALVAGVRNRLLKFPEIVAPLLTSIDAISLECERVLGEMGEAPAPEQYLVLEELIDMNQHHLNALGVGHASLDQLCQVTRARGLHSKLTGAGGGGCGITLLKPGLEQPEVEATKQALTSCGFDCLETSIG

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.87

(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	2r3vA	0.92	1.08	0.949	0.934	model1_2r3vA.pdb.gz
2	1kkhA	0.71	2.63	0.222	0.783	model1_1kkhA.pdb.gz
3	2hfuA	0.69	2.96	0.222	0.780	model1_2hfuA.pdb.gz
4	4hacA	0.69	2.29	0.310	0.745	model1_4hacA.pdb.gz
5	2aj4A	0.67	4.27	0.181	0.849	model1_2aj4A.pdb.gz
6	2deiA	0.66	3.65	0.199	0.788	model1_2deiA.pdb.gz
7	3k17A	0.65	3.31	0.206	0.768	model1_3k17A.pdb.gz
8	1pieA	0.65	4.00	0.135	0.806	model1_1pieA.pdb.gz
9	2a2dA	0.64	4.41	0.187	0.813	model1_2a2dA.pdb.gz
10	1wuuA	0.63	4.04	0.227	0.788	model1_1wuuA.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:0003824	0.97	catalytic activity
GO:0016740	0.83	transferase activity
GO:0016301	0.81	kinase activity
GO:0004496	0.77	mevalonate kinase 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:0044237	1.00	cellular metabolic process
GO:0044699	0.97	single-organism process
GO:0071704	0.96	organic substance metabolic process
GO:0044710	0.96	single-organism metabolic process
GO:0044763	0.95	single-organism cellular process
GO:0044238	0.95	primary metabolic process
GO:1901576	0.94	organic substance biosynthetic process
GO:0044711	0.94	single-organism biosynthetic process
GO:0044249	0.94	cellular biosynthetic process
GO:0044281	0.86	small molecule metabolic process
GO:0006629	0.82	lipid metabolic process
GO:0044255	0.81	cellular lipid metabolic process
GO:0044283	0.80	small molecule biosynthetic process
GO:0008610	0.79	lipid biosynthetic process
GO:0006720	0.72	isoprenoid metabolic process
GO:0008299	0.71	isoprenoid biosynthetic process
GO:1901360	0.68	organic cyclic compound metabolic process
GO:1901362	0.66	organic cyclic compound biosynthetic process
GO:0008202	0.66	steroid metabolic process
GO:1902653	0.64	secondary alcohol biosynthetic process
GO:0016126	0.64	sterol biosynthetic process
GO:0065007	0.61	biological regulation
GO:0050789	0.60	regulation of biological process
GO:0048519	0.53	negative regulation of biological process
GO:0008203	0.51	cholesterol metabolic process
GO:0006695	0.50	cholesterol 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:0044444	0.92	cytoplasmic part
GO:0005829	0.80	cytosol
GO:0043226	0.67	organelle
GO:0043227	0.66	membrane-bounded organelle
GO:0043229	0.55	intracellular organelle
GO:0043231	0.54	intracellular membrane-bounded organelle

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	0.204	2r42A	0.887	1.64	0.749	0.917	2.7.1.36	243
2	0.179	3hulA	0.563	3.50	0.158	0.667	2.7.1.39	16,138,142,144,146
3	0.171	1s4eF	0.670	3.44	0.186	0.790	2.7.1.6	NA
4	0.134	1pieA	0.649	4.00	0.135	0.806	2.7.1.6	NA
5	0.133	2hfuA	0.694	2.96	0.222	0.780	2.7.1.36	15,23,144,146,190,201,204,216,247

	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	0.72	1kvkA	0.879	1.56	0.762	0.907	1.91	MG	complex1.pdb.gz	144,146,147,193,197,204
2	0.72	1kvkA	0.879	1.56	0.762	0.907	1.75	ATP	complex2.pdb.gz	13,53,55,104,105,108,135,140,142,144,145,146,196,197
3	0.40	1kvk0	0.879	1.56	0.762	0.907	1.59	III	complex3.pdb.gz	263,264,267,270,271,293,296,297,303,304,306,307
4	0.14	2vf3A	0.540	3.72	0.135	0.657	0.99	POP	complex4.pdb.gz	139,140,141,142,143,144,146
5	0.10	1pieA	0.649	4.00	0.135	0.806	1.36	PO4	complex5.pdb.gz	13,142,143,144

	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.