D-I-TASSER O95822

D-I-TASSER results for O95822

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

Summary of the Protein

Uniprot ID: O95822
Protein Name: Malonyl-CoA decarboxylase, mitochondrial
Gene Name: MLYCD

Input Sequence in FASTA format

>O95822 (493 residues)
MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERAMDELLRRAVPPTPAYELREKT
PAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAA
VLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNG
VLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFF
SHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQG
VELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSEC
KEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVA
NFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQV
LSLVAQFQKNSKL

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	O95822-D1	1-97,135-191	154		MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERAMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFS
2	O95822-D2	98-134	37		DHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALV
3	O95822-D3	192-332,429-456	169		SGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPVLWRINWMADVSLRGITGSCGLMANYRY
4	O95822-D4	333-428,457-493	133		GFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.81

(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	2ygwA	0.73	3.33	0.847	0.836	model1_2ygwA.pdb.gz
2	4ksfA	0.70	3.32	0.311	0.803	model1_4ksfA.pdb.gz
3	4ksaA	0.68	4.04	0.291	0.815	model1_4ksaA.pdb.gz
4	4ks9A	0.66	3.91	0.314	0.777	model1_4ks9A.pdb.gz
5	2refA	0.36	2.95	0.112	0.398	model1_2refA.pdb.gz
6	3bwtA	0.30	5.83	0.053	0.416	model1_3bwtA.pdb.gz
7	4a1sA	0.26	5.78	0.088	0.369	model1_4a1sA.pdb.gz
8	2btpA	0.23	6.05	0.066	0.341	model1_2btpA.pdb.gz
9	2bi7A	0.21	7.20	0.040	0.339	model1_2bi7A.pdb.gz
10	2qdpA	0.20	6.30	0.053	0.306	model1_2qdpA.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:0050080	1.00	malonyl-CoA decarboxylase activity
GO:0005102	0.57	receptor 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:2001294	1.00	malonyl-CoA catabolic process
GO:0046321	1.00	positive regulation of fatty acid oxidation
GO:0006085	1.00	acetyl-CoA biosynthetic process
GO:0044699	0.90	single-organism process
GO:0044710	0.87	single-organism metabolic process
GO:0044763	0.85	single-organism cellular process
GO:0044281	0.85	small molecule metabolic process
GO:0044238	0.85	primary metabolic process
GO:0044255	0.82	cellular lipid metabolic process
GO:0050896	0.81	response to stimulus
GO:0019752	0.81	carboxylic acid metabolic process
GO:0006950	0.80	response to stress
GO:0006633	0.80	fatty acid biosynthetic process
GO:0010906	0.79	regulation of glucose metabolic process
GO:0002931	0.79	response to ischemia

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:0044446	0.91	intracellular organelle part
GO:0044429	0.89	mitochondrial part
GO:0005759	0.88	mitochondrial matrix
GO:0043229	0.86	intracellular organelle
GO:0043231	0.85	intracellular membrane-bounded organelle
GO:0005777	0.79	peroxisome
GO:0005739	0.74	mitochondrion
GO:0005737	0.70	cytoplasm
GO:0005782	0.69	peroxisomal matrix

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	3c46B	0.350	7.41	0.041	0.558	2.7.7.6	NA
2	0.060	1ffuB	0.341	7.26	0.042	0.554	1.2.99.2	NA
3	0.060	1n63B	0.343	7.13	0.045	0.546	1.2.99.2	NA
4	0.060	3ecqB	0.345	7.95	0.044	0.602	3.2.1.97	NA
5	0.060	1yq2A	0.345	8.06	0.046	0.609	3.2.1.23	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	2nm1A	0.226	6.94	0.023	0.357	0.16	III	complex1.pdb.gz	153,187,189,190
2	0.01	3cmvA	0.308	7.76	0.040	0.525	0.16	ANP	complex2.pdb.gz	149,150,151,152
3	0.01	3cmvH	0.305	7.33	0.038	0.497	0.28	ANP	complex3.pdb.gz	150,151,152,153,154,182,300
4	0.01	1g9cA	0.344	7.44	0.032	0.572	0.12	BAB	complex4.pdb.gz	293,300,303
5	0.01	3cmvF	0.314	7.64	0.037	0.527	0.24	ANP	complex5.pdb.gz	149,150,151,152
6	0.01	3cmvE	0.307	7.39	0.037	0.497	0.37	ANP	complex6.pdb.gz	151,153,156,157,158
7	0.01	3cmvG	0.305	7.33	0.040	0.497	0.22	ANP	complex7.pdb.gz	149,150,151,152,153
8	0.01	2x2jA	0.335	7.36	0.057	0.548	0.12	NOJ	complex8.pdb.gz	242,249,298
9	0.01	3pe3A	0.375	7.25	0.050	0.607	0.20	UDP	complex9.pdb.gz	144,145,150,154,193,194,195
10	0.01	3cmvC	0.309	7.60	0.029	0.519	0.23	ANP	complex10.pdb.gz	145,150,151,183,190,193

	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.