D-I-TASSER Q99727

D-I-TASSER results for Q99727

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

Summary of the Protein

Uniprot ID: Q99727
Protein Name: Metalloproteinase inhibitor 4
Gene Name: TIMP4

Input Sequence in FASTA format

>Q99727 (224 residues)
MPGSPRPAPSWVLLLRLLALLRPPGLGEACSCAPAHPQQHICHSALVIRAKISSEKVVPA
SADPADTEKMLRYEIKQIKMFKGFEKVKDVQYIYTPFDSSLCGVKLEANSQKQYLLTGQV
LSDGKVFIHLCNYIEPWEDLSLVQRESLNHHYHLNCGCQITTCYTVPCTISAPNECLWTD
WLLERKLYGYQAQHYVCMKHVDGTCSWYRGHLPLRKEFVDIVQP

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	Q99727-D1	1-224	224		MPGSPRPAPSWVLLLRLLALLRPPGLGEACSCAPAHPQQHICHSALVIRAKISSEKVVPASADPADTEKMLRYEIKQIKMFKGFEKVKDVQYIYTPFDSSLCGVKLEANSQKQYLLTGQVLSDGKVFIHLCNYIEPWEDLSLVQRESLNHHYHLNCGCQITTCYTVPCTISAPNECLWTDWLLERKLYGYQAQHYVCMKHVDGTCSWYRGHLPLRKEFVDIVQP

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.6893

(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	1gxdC	0.82	1.16	0.503	0.853	model1_1gxdC.pdb.gz
2	1ueaB	0.71	2.13	0.352	0.786	model1_1ueaB.pdb.gz
3	3ckiB	0.49	1.90	0.487	0.531	model1_3ckiB.pdb.gz
4	3prxB	0.47	3.87	0.146	0.603	model1_3prxB.pdb.gz
5	6ysqA	0.47	4.00	0.132	0.594	model1_6ysqA.pdb.gz
6	3cu7A	0.46	4.27	0.140	0.621	model1_3cu7A.pdb.gz
7	2ba0B2	0.37	4.35	0.029	0.531	model1_2ba0B2.pdb.gz
8	1ewtA	0.31	6.41	0.006	0.585	model1_1ewtA.pdb.gz
9	1zmcD	0.29	6.51	0.067	0.567	model1_1zmcD.pdb.gz
10	1zeqX	0.28	2.44	0.025	0.326	model1_1zeqX.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:0008191	0.95	metalloendopeptidase inhibitor activity
GO:0002020	0.92	protease 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:0045861	1.00	negative regulation of proteolysis
GO:0050790	0.97	regulation of catalytic activity
GO:0010033	0.97	response to organic substance
GO:0051045	0.96	negative regulation of membrane protein ectodomain proteolysis
GO:0043086	0.96	negative regulation of catalytic activity
GO:0044699	0.51	single-organism 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:0005615	1.00	extracellular space
GO:0031012	0.95	extracellular matrix
GO:0005578	0.94	proteinaceous extracellular 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	1g8tA	0.380	5.39	0.029	0.612	3.1.30.2	NA
2	0.060	1agxA	0.396	5.65	0.029	0.674	3.5.1.38	NA
3	0.060	2c82B	0.329	5.58	0.051	0.545	1.1.1.267	83
4	0.060	3hhsB	0.389	6.11	0.043	0.696	1.14.18.1	133
5	0.060	2zxqA	0.387	6.14	0.035	0.696	3.2.1.97	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	0.09	2j0t1	0.492	1.73	0.398	0.527	0.96	III	complex1.pdb.gz	30,31,32,33,34,98,99,100,101,102,131
2	0.08	1gxd4	0.822	1.16	0.503	0.853	0.73	III	complex2.pdb.gz	177,200,202,204,205,207,208,209,215,216,217
3	0.01	2hlnA	0.395	5.47	0.060	0.656	0.41	GLU	complex3.pdb.gz	83,84,118,119,126
4	0.01	1hg0C	0.400	5.58	0.041	0.674	0.41	SIN	complex4.pdb.gz	46,47,78,84,118
5	0.01	1hg0B	0.401	5.57	0.059	0.670	0.41	SIN	complex5.pdb.gz	80,82,83
6	0.01	3ecaC	0.403	5.57	0.029	0.683	0.44	ASP	complex6.pdb.gz	81,83,84,85
7	0.01	2wt4A	0.393	5.50	0.048	0.652	0.42	ASP	complex7.pdb.gz	47,48,83,118

	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.