D-I-TASSER results for P01034

Summary of the Protein

Uniprot ID: P01034


Protein Name: Cystatin-C


Gene Name: CST3

Input Sequence in FASTA format

>P01034 (146 residues)
MAGPLRAPLLLLAILAVALAVSPAAGSSPGKPPRLVGGPMDASVEEEGVRRALDFAVGEY
NKASNDMYHSRALQVVRARKQIVAGVNYFLDVELGRTTCTKTQPNLDNCPFHDQPHLKRK
AFCSFQIYAVPWQGTMTLSKSTCQDA

Predicted Contact and Distance Map Used in D-I-TASSER simulation

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	Sequence
1	P01034-D1	1-146	146	MAGPLRAPLLLLAILAVALAVSPAAGSSPGKPPRLVGGPMDASVEEEGVRRALDFAVGEYNKASNDMYHSRALQVVRARKQIVAGVNYFLDVELGRTTCTKTQPNLDNCPFHDQPHLKRKAFCSFQIYAVPWQGTMTLSKSTCQDA

Top 1 final models from D-I-TASSER

Rank^a	Estimated TM-score^b
1	0.7504


(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.
1	2ch9A	0.70	1.59	0.311	0.767
2	1rn7A	0.70	1.30	0.527	0.753
3	1yvbI	0.70	1.35	0.441	0.747
4	4n6oB	0.69	1.38	0.367	0.747
5	6uioA	0.68	1.89	0.321	0.753
6	6hpvA	0.66	1.92	0.145	0.747
7	6sazB	0.65	2.17	0.168	0.753
8	4it7A	0.65	2.03	0.271	0.733
9	3l0rA	0.63	2.05	0.245	0.726
10	4lziA2	0.54	1.65	0.205	0.603



(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:0030414	0.93	peptidase inhibitor activity
GO:0004866	0.76	endopeptidase inhibitor activity
GO:0004869	0.71	cysteine-type endopeptidase inhibitor activity






(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:

Biological Process (BP)


GO term	Cscore^GO	Name
GO:0065007	0.75	biological regulation
GO:0044699	0.75	single-organism process
GO:0050789	0.73	regulation of biological process
GO:0009987	0.73	cellular process
GO:0044763	0.70	single-organism cellular process
GO:0048519	0.65	negative regulation of biological process
GO:0050896	0.62	response to stimulus
GO:0050794	0.53	regulation of cellular process






(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:

Cellular Component (CC)


GO term	Cscore^GO	Name
GO:0044421	0.88	extracellular region part
GO:0043226	0.73	organelle
GO:0043227	0.72	membrane-bounded organelle
GO:0044464	0.62	cell part
GO:0031982	0.58	vesicle
GO:0005615	0.58	extracellular space
GO:0005576	0.58	extracellular region
GO:0044424	0.53	intracellular part
GO:0031988	0.52	membrane-bounded vesicle






(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:

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	1av4A	0.489	3.97	0.051	0.733	1.4.3.21 1.4.3.6	NA
2	0.060	1w6sC	0.435	4.43	0.046	0.671	1.1.99.8	NA
3	0.060	1tu5A	0.478	4.38	0.040	0.747	1.4.3.21	NA
4	0.060	1w7cA	0.492	4.14	0.056	0.733	1.4.3.13	91
5	0.060	1lrwA	0.429	4.16	0.051	0.664	1.1.99.8	NA



(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	Predicted binding site residues
1	0.04	1stf1	0.482	2.44	0.241	0.582	0.94	III	37,38,39,81,82,83,84,87,130,131,132
2	0.01	2y73A	0.486	4.42	0.050	0.747	0.60	IMD	38,39,80,82
3	0.01	2y74B	0.483	4.59	0.041	0.760	0.43	IMD	39,80,82
4	0.01	1krl0	0.243	2.19	0.143	0.274	0.65	III	37,38,39,40,41,42,43,44,76,78,80,86,88,90,91,92
5	0.01	3rbhC	0.477	4.96	0.046	0.808	0.41	CA	39,41,78
6	0.01	3hi7A	0.483	4.09	0.048	0.719	0.49	UUU	80,83,87,89
7	0.01	2c11B	0.483	4.56	0.042	0.767	0.44	CA	85,87,89



(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.

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.