D-I-TASSER P12643

D-I-TASSER results for P12643

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

Summary of the Protein

Uniprot ID: P12643
Protein Name: Bone morphogenetic protein 2
Gene Name: BMP2

Input Sequence in FASTA format

>P12643 (396 residues)
MVAGTRCLLALLLPQVLLGGAAGLVPELGRRKFAAASSGRPSSQPSDEVLSEFELRLLSM
FGLKQRPTPSRDAVVPPYMLDLYRRHSGQPGSPAPDHRLERAASRANTVRSFHHEESLEE
LPETSGKTTRRFFFNLSSIPTEEFITSAELQVFREQMQDALGNNSSFHHRINIYEIIKPA
TANSKFPVTRLLDTRLVNQNASRWESFDVTPAVMRWTAQGHANHGFVVEVAHLEEKQGVS
KRHVRISRSLHQDEHSWSQIRPLLVTFGHDGKGHPLHKREKRQAKHKQRKRLKSSCKRHP
LYVDFSDVGWNDWIVAPPGYHAFYCHGECPFPLADHLNSTNHAIVQTLVNSVNSKIPKAC
CVPTELSAISMLYLDENEKVVLKNYQDMVVEGCGCR

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	P12643-D1	1-108,268-396	237		MVAGTRCLLALLLPQVLLGGAAGLVPELGRRKFAAASSGRPSSQPSDEVLSEFELRLLSMFGLKQRPTPSRDAVVPPYMLDLYRRHSGQPGSPAPDHRLERAASRANTGHDGKGHPLHKREKRQAKHKQRKRLKSSCKRHPLYVDFSDVGWNDWIVAPPGYHAFYCHGECPFPLADHLNSTNHAIVQTLVNSVNSKIPKACCVPTELSAISMLYLDENEKVVLKNYQDMVVEGCGCR
2	P12643-D2	109-267	159		VRSFHHEESLEELPETSGKTTRRFFFNLSSIPTEEFITSAELQVFREQMQDALGNNSSFHHRINIYEIIKPATANSKFPVTRLLDTRLVNQNASRWESFDVTPAVMRWTAQGHANHGFVVEVAHLEEKQGVSKRHVRISRSLHQDEHSWSQIRPLLVTF

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.75

(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	4ycgA	0.40	2.88	0.217	0.444	model1_4ycgA.pdb.gz
2	6h3iA	0.40	5.68	0.057	0.571	model1_6h3iA.pdb.gz
3	6w98A	0.40	6.63	0.060	0.639	model1_6w98A.pdb.gz
4	7kc4B	0.40	6.22	0.043	0.604	model1_7kc4B.pdb.gz
5	5szsA	0.40	6.36	0.062	0.616	model1_5szsA.pdb.gz
6	3wnkA	0.39	5.32	0.056	0.538	model1_3wnkA.pdb.gz
7	5x7gA	0.39	5.28	0.063	0.533	model1_5x7gA.pdb.gz
8	4r4xA	0.38	5.10	0.043	0.502	model1_4r4xA.pdb.gz
9	1us2A	0.37	5.50	0.040	0.528	model1_1us2A.pdb.gz
10	3k1qI	0.37	6.43	0.057	0.596	model1_3k1qI.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	0.96	receptor binding
GO:0005160	0.89	transforming growth factor beta receptor binding
GO:0005125	0.75	cytokine 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:0065007	0.99	biological regulation
GO:0050794	0.98	regulation of cellular process
GO:0044699	0.96	single-organism process
GO:0009987	0.90	cellular process
GO:0032502	0.89	developmental process
GO:0080090	0.88	regulation of primary metabolic process
GO:0060255	0.88	regulation of macromolecule metabolic process
GO:0048522	0.88	positive regulation of cellular process
GO:0044767	0.88	single-organism developmental process
GO:0044763	0.88	single-organism cellular process
GO:0031323	0.88	regulation of cellular metabolic process
GO:0007165	0.86	signal transduction
GO:0048583	0.85	regulation of response to stimulus
GO:0031325	0.85	positive regulation of cellular metabolic process
GO:0010604	0.85	positive regulation of macromolecule metabolic process
GO:0048869	0.81	cellular developmental process
GO:0023056	0.81	positive regulation of signaling
GO:0010647	0.81	positive regulation of cell communication
GO:0009966	0.81	regulation of signal transduction
GO:0051246	0.80	regulation of protein metabolic process
GO:0009967	0.80	positive regulation of signal transduction
GO:0048856	0.79	anatomical structure development
GO:0001934	0.79	positive regulation of protein phosphorylation
GO:0090092	0.75	regulation of transmembrane receptor protein serine/threonine kinase signaling pathway
GO:0010862	0.74	positive regulation of pathway-restricted SMAD protein phosphorylation
GO:0010556	0.74	regulation of macromolecule biosynthetic process
GO:1902531	0.73	regulation of intracellular signal transduction
GO:0042981	0.73	regulation of apoptotic process
GO:0043408	0.72	regulation of MAPK cascade
GO:0060395	0.70	SMAD protein signal transduction
GO:0031326	0.69	regulation of cellular biosynthetic process
GO:0007178	0.69	transmembrane receptor protein serine/threonine kinase signaling pathway
GO:0006355	0.68	regulation of transcription, DNA-templated
GO:0048468	0.63	cell development
GO:0006357	0.60	regulation of transcription from RNA polymerase II promoter
GO:0048519	0.58	negative regulation of biological process
GO:0048523	0.57	negative regulation of cellular process
GO:0051239	0.52	regulation of 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:0044421	0.93	extracellular region part
GO:0005615	0.87	extracellular space
GO:0044464	0.71	cell part
GO:0044424	0.59	intracellular part

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	2hg4C	0.355	6.63	0.025	0.568	2.3.1.94	NA
2	0.060	1w36C	0.333	6.48	0.041	0.525	3.1.11.5	NA
3	0.060	3kd8A	0.343	6.40	0.052	0.530	5.4.2.1	NA
4	0.060	2zxqA	0.346	6.76	0.034	0.571	3.2.1.97	NA
5	0.060	1br2A	0.272	7.63	0.039	0.487	3.6.1.32	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	1jdbE	0.345	6.60	0.039	0.543	0.23	PO4	complex1.pdb.gz	293,326,327

	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.