D-I-TASSER P01258

D-I-TASSER results for P01258

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

Summary of the Protein

Uniprot ID: P01258
Protein Name: Calcitonin
Gene Name: CALCA

Input Sequence in FASTA format

>P01258 (141 residues)
MGFQKFSPFLALSILVLLQAGSLHAAPFRSALESSPADPATLSEDEARLLLAALVQDYVQ
MKASELEQEQEREGSSLDSPRSKRCGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAPGKKR
DMSSDLERDHRPHVSMPQNAN

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	P01258-D1	1-141	141		MGFQKFSPFLALSILVLLQAGSLHAAPFRSALESSPADPATLSEDEARLLLAALVQDYVQMKASELEQEQEREGSSLDSPRSKRCGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAPGKKRDMSSDLERDHRPHVSMPQNAN

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.349

(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	4a01A	0.54	4.54	0.031	0.872	model1_4a01A.pdb.gz
2	1e6yA	0.53	4.60	0.045	0.851	model1_1e6yA.pdb.gz
3	4av3A	0.52	4.68	0.055	0.879	model1_4av3A.pdb.gz
4	3sqgA	0.51	4.68	0.060	0.872	model1_3sqgA.pdb.gz
5	1e6vA1	0.48	4.67	0.048	0.794	model1_1e6vA1.pdb.gz
6	1ei5A	0.40	5.67	0.053	0.801	model1_1ei5A.pdb.gz
7	3e7eA	0.40	4.60	0.040	0.674	model1_3e7eA.pdb.gz
8	1re5D1	0.40	4.66	0.074	0.652	model1_1re5D1.pdb.gz
9	4nx9A1	0.38	4.41	0.078	0.596	model1_4nx9A1.pdb.gz
10	3v2hA	0.38	5.22	0.046	0.681	model1_3v2hA.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:0005102	1.00	receptor binding
GO:0031716	0.78	calcitonin 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:0065008	1.00	regulation of biological quality
GO:0050789	0.85	regulation of biological process
GO:0044699	0.84	single-organism process
GO:0042592	0.83	homeostatic process
GO:0055074	0.82	calcium ion homeostasis
GO:0009987	0.80	cellular process
GO:0050794	0.71	regulation of cellular process
GO:0044763	0.63	single-organism cellular process
GO:0051239	0.62	regulation of multicellular organismal process
GO:0048519	0.62	negative regulation of biological process
GO:0051241	0.60	negative regulation of multicellular organismal process
GO:0006874	0.57	cellular calcium ion homeostasis
GO:0048518	0.55	positive regulation of biological process
GO:0032502	0.55	developmental process
GO:0080090	0.54	regulation of primary metabolic process
GO:0048522	0.53	positive regulation of cellular process
GO:0031323	0.53	regulation of cellular metabolic process
GO:0009893	0.53	positive regulation of metabolic process
GO:0050790	0.52	regulation of catalytic activity
GO:0045937	0.52	positive regulation of phosphate metabolic process
GO:0045935	0.52	positive regulation of nucleobase-containing compound metabolic process
GO:0031328	0.52	positive regulation of cellular biosynthetic process
GO:0045762	0.51	positive regulation of adenylate cyclase activity
GO:0032501	0.51	multicellular organismal 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:0044464	0.86	cell part
GO:0044421	0.79	extracellular region part
GO:0005576	0.79	extracellular region
GO:0005615	0.78	extracellular space
GO:0044424	0.74	intracellular part
GO:0097458	0.54	neuron part
GO:0043025	0.53	neuronal cell body
GO:0030424	0.53	axon

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	3kczA	0.477	5.24	0.074	0.879	2.4.2.30	NA
2	0.060	2c1cA	0.451	5.00	0.040	0.830	3.4.17.2	NA
3	0.060	2jf6B	0.483	4.73	0.024	0.816	3.2.1.105	NA
4	0.060	2zf5Y	0.486	4.46	0.050	0.773	2.7.1.30	NA
5	0.060	1a26A	0.483	5.11	0.044	0.872	2.4.2.30	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:

Click to view	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	3sqgA	0.515	4.70	0.067	0.872	0.49	M43	complex1.pdb.gz	91,94,97,116
	2	0.01	1i1eA	0.459	4.66	0.022	0.759	0.50	DM2	complex2.pdb.gz	55,56,94,98,100

	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.