D-I-TASSER O43541

D-I-TASSER results for O43541

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

Summary of the Protein

Uniprot ID: O43541
Protein Name: Mothers against decapentaplegic homolog 6
Gene Name: SMAD6

Input Sequence in FASTA format

>O43541 (496 residues)
MFRSKRSGLVRRLWRSRVVPDREEGGSGGGGGGDEDGSLGSRAEPAPRAREGGGCGRSEV
RPVAPRRPRDAVGQRGAQGAGRRRRAGGPPRPMSEPGAGAGSSLLDVAEPGGPGWLPESD
CETVTCCLFSERDAAGAPRDASDPLAGAALEPAGGGRSREARSRLLLLEQELKTVTYSLL
KRLKERSLDTLLEAVESRGGVPGGCVLVPRADLRLGGQPAPPQLLLGRLFRWPDLQHAVE
LKPLCGCHSFAAAADGPTVCCNPYHFSRLCGPESPPPPYSRLSPRDEYKPLDLSDSTLSY
TETEATNSLITAPGEFSDASMSPDATKPSHWCSVAYWEHRTRVGRLYAVYDQAVSIFYDL
PQGSGFCLGQLNLEQRSESVRRTRSKIGFGILLSKEPDGVWAYNRGEHPIFVNSPTLDAP
GGRALVVRKVPPGYSIKVFDFERSGLQHAPEPDAADGPYDPNSVRISFAKGWGPCYSRQF
ITSCPCWLEILLNNPR

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	O43541-D1	1-271	271		MFRSKRSGLVRRLWRSRVVPDREEGGSGGGGGGDEDGSLGSRAEPAPRAREGGGCGRSEVRPVAPRRPRDAVGQRGAQGAGRRRRAGGPPRPMSEPGAGAGSSLLDVAEPGGPGWLPESDCETVTCCLFSERDAAGAPRDASDPLAGAALEPAGGGRSREARSRLLLLEQELKTVTYSLLKRLKERSLDTLLEAVESRGGVPGGCVLVPRADLRLGGQPAPPQLLLGRLFRWPDLQHAVELKPLCGCHSFAAAADGPTVCCNPYHFSRLCG
2	O43541-D2	272-496	225		PESPPPPYSRLSPRDEYKPLDLSDSTLSYTETEATNSLITAPGEFSDASMSPDATKPSHWCSVAYWEHRTRVGRLYAVYDQAVSIFYDLPQGSGFCLGQLNLEQRSESVRRTRSKIGFGILLSKEPDGVWAYNRGEHPIFVNSPTLDAPGGRALVVRKVPPGYSIKVFDFERSGLQHAPEPDAADGPYDPNSVRISFAKGWGPCYSRQFITSCPCWLEILLNNPR

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.49

(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	4bedA	0.38	7.27	0.055	0.621	model1_4bedA.pdb.gz
2	6fb3A	0.38	7.31	0.052	0.609	model1_6fb3A.pdb.gz
3	1dd1B	0.37	1.79	0.330	0.385	model1_1dd1B.pdb.gz
4	6um1A	0.37	7.52	0.042	0.607	model1_6um1A.pdb.gz
5	4zxhA	0.37	7.71	0.048	0.621	model1_4zxhA.pdb.gz
6	4qqxA	0.37	6.95	0.026	0.579	model1_4qqxA.pdb.gz
7	5a22A	0.37	7.39	0.026	0.599	model1_5a22A.pdb.gz
8	1f31A	0.37	7.59	0.061	0.615	model1_1f31A.pdb.gz
9	6thhC	0.37	7.50	0.054	0.613	model1_6thhC.pdb.gz
10	4q2cA	0.37	7.15	0.062	0.585	model1_4q2cA.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:1901363	0.75	heterocyclic compound binding
GO:0097159	0.75	organic cyclic compound binding
GO:0003676	0.73	nucleic acid binding
GO:0003677	0.72	DNA binding
GO:0004871	0.53	signal transducer activity
GO:0043565	0.52	sequence-specific DNA binding
GO:0000975	0.52	regulatory region DNA binding
GO:0005057	0.51	receptor signaling protein activity
GO:0005072	0.50	transforming growth factor beta receptor, cytoplasmic mediator 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	0.96	biological regulation
GO:0050789	0.96	regulation of biological process
GO:0050794	0.94	regulation of cellular process
GO:0019222	0.89	regulation of metabolic process
GO:0080090	0.88	regulation of primary metabolic process
GO:0060255	0.88	regulation of macromolecule metabolic process
GO:0031323	0.87	regulation of cellular metabolic process
GO:0006355	0.85	regulation of transcription, DNA-templated
GO:0044699	0.84	single-organism process
GO:0006357	0.76	regulation of transcription from RNA polymerase II promoter
GO:0048519	0.69	negative regulation of biological process
GO:0032502	0.68	developmental process
GO:0009987	0.67	cellular process
GO:0044767	0.66	single-organism developmental process
GO:0007165	0.63	signal transduction
GO:0048523	0.62	negative regulation of cellular process
GO:0032501	0.62	multicellular organismal process
GO:0044707	0.61	single-multicellular organism process
GO:0048518	0.60	positive regulation of biological process
GO:0051239	0.59	regulation of multicellular organismal process
GO:0007166	0.59	cell surface receptor signaling pathway
GO:0007178	0.58	transmembrane receptor protein serine/threonine kinase signaling pathway
GO:0048522	0.57	positive regulation of cellular process
GO:0044763	0.54	single-organism cellular process
GO:0048856	0.53	anatomical structure development
GO:0009892	0.51	negative regulation of metabolic process
GO:0048583	0.50	regulation of response to stimulus
GO:0007389	0.50	pattern specification 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:0044424	1.00	intracellular part
GO:0043229	0.95	intracellular organelle
GO:0043227	0.95	membrane-bounded organelle
GO:0005634	0.94	nucleus
GO:0032991	0.58	macromolecular complex
GO:0043234	0.56	protein complex
GO:0044444	0.55	cytoplasmic part
GO:0005737	0.53	cytoplasm

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	0.306	7.83	0.036	0.520	2.7.7.6	NA
2	0.060	3ikmD	0.325	7.98	0.024	0.573	2.7.7.7	NA
3	0.060	2vncB	0.295	7.69	0.043	0.494	3.2.1.-	NA
4	0.060	2cseW	0.337	7.77	0.033	0.575	3.6.4.13	NA
5	0.060	3fn9C	0.304	7.07	0.038	0.478	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:

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	0.04	1mk21	0.339	1.49	0.331	0.349	0.94	III	complex1.pdb.gz	394,396,397,401,428,429,431,434,435,436

	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.