D-I-TASSER Q96FA3

D-I-TASSER results for Q96FA3

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

Summary of the Protein

Uniprot ID: Q96FA3
Protein Name: E3 ubiquitin-protein ligase pellino homolog 1
Gene Name: PELI1

Input Sequence in FASTA format

>Q96FA3 (418 residues)
MFSPDQENHPSKAPVKYGELIVLGYNGSLPNGDRGRRKSRFALFKRPKANGVKPSTVHIA
CTPQAAKAISNKDQHSISYTLSRAQTVVVEYTHDSNTDMFQIGRSTESPIDFVVTDTVPG
SQSNSDTQSVQSTISRFACRIICERNPPFTARIYAAGFDSSKNIFLGEKAAKWKTSDGQM
DGLTTNGVLVMHPRNGFTEDSKPGIWREISVCGNVFSLRETRSAQQRGKMVEIETNQLQD
GSLIDLCGATLLWRTAEGLSHTPTVKHLEALRQEINAARPQCPVGFNTLAFPSMKRKDVV
DEKQPWVYLNCGHVHGYHNWGNKEERDGKDRECPMCRSVGPYVPLWLGCEAGFYVDAGPP
THAFSPCGHVCSEKTTAYWSQIPLPHGTHTFHAACPFCAHQLAGEQGYIRLIFQGPLD

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	Q96FA3-D1	1-16,263-418	172		MFSPDQENHPSKAPVKPTVKHLEALRQEINAARPQCPVGFNTLAFPSMKRKDVVDEKQPWVYLNCGHVHGYHNWGNKEERDGKDRECPMCRSVGPYVPLWLGCEAGFYVDAGPPTHAFSPCGHVCSEKTTAYWSQIPLPHGTHTFHAACPFCAHQLAGEQGYIRLIFQGPLD
2	Q96FA3-D2	17-163	147		YGELIVLGYNGSLPNGDRGRRKSRFALFKRPKANGVKPSTVHIACTPQAAKAISNKDQHSISYTLSRAQTVVVEYTHDSNTDMFQIGRSTESPIDFVVTDTVPGSQSNSDTQSVQSTISRFACRIICERNPPFTARIYAAGFDSSKN
3	Q96FA3-D3	164-262	99		IFLGEKAAKWKTSDGQMDGLTTNGVLVMHPRNGFTEDSKPGIWREISVCGNVFSLRETRSAQQRGKMVEIETNQLQDGSLIDLCGATLLWRTAEGLSHT

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.51

(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	3egbA	0.48	3.31	0.625	0.553	model1_3egbA.pdb.gz
2	7c6oA	0.39	7.04	0.049	0.639	model1_7c6oA.pdb.gz
3	1llwA	0.39	6.88	0.063	0.629	model1_1llwA.pdb.gz
4	6fa5A	0.39	6.34	0.054	0.589	model1_6fa5A.pdb.gz
5	3kx2B	0.38	6.34	0.044	0.577	model1_3kx2B.pdb.gz
6	2vdcA	0.38	6.74	0.054	0.617	model1_2vdcA.pdb.gz
7	5bv9A	0.38	6.56	0.024	0.593	model1_5bv9A.pdb.gz
8	5xdrA	0.38	6.57	0.045	0.589	model1_5xdrA.pdb.gz
9	5n4aA	0.37	6.99	0.035	0.608	model1_5n4aA.pdb.gz
10	1xl7B	0.37	7.15	0.039	0.624	model1_1xl7B.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:0003824	0.71	catalytic activity
GO:0016740	0.66	transferase activity
GO:0004842	0.65	ubiquitin-protein transferase activity
GO:0061630	0.63	ubiquitin protein ligase 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:0009966	1.00	regulation of signal transduction
GO:0048518	0.91	positive regulation of biological process
GO:0048522	0.89	positive regulation of cellular process
GO:0048584	0.79	positive regulation of response to stimulus
GO:1902533	0.78	positive regulation of intracellular signal transduction
GO:0080090	0.74	regulation of primary metabolic process
GO:0060255	0.74	regulation of macromolecule metabolic process
GO:0031323	0.74	regulation of cellular metabolic process
GO:0031399	0.71	regulation of protein modification process
GO:0031325	0.61	positive regulation of cellular metabolic process
GO:0010604	0.61	positive regulation of macromolecule metabolic process
GO:0031401	0.59	positive regulation of protein modification process
GO:0048519	0.57	negative regulation of biological process
GO:0009987	0.57	cellular process
GO:0048523	0.55	negative regulation of cellular process
GO:0043123	0.52	positive regulation of I-kappaB kinase/NF-kappaB signaling

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:0044444	0.79	cytoplasmic part
GO:0005829	0.75	cytosol

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	2j5wA	0.348	7.56	0.029	0.605	1.16.3.1	NA
2	0.060	1q6xA	0.354	7.25	0.060	0.608	2.3.1.6	NA
3	0.060	3czkA	0.350	6.94	0.046	0.569	3.2.1.48	NA
4	0.060	3kx2B	0.382	6.34	0.044	0.577	3.6.4.13	NA
5	0.060	1l2aE	0.358	6.93	0.014	0.589	3.2.1.4	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	0.01	1ea0A	0.383	6.79	0.047	0.620	0.16	FMN	complex1.pdb.gz	135,136,247,248
2	0.01	1ea0B	0.380	7.02	0.045	0.627	0.12	AKG	complex2.pdb.gz	103,154,157,158
3	0.01	2h3wA	0.356	7.28	0.054	0.617	0.12	HC5	complex3.pdb.gz	137,139,211
4	0.01	1llwA	0.387	6.88	0.063	0.629	0.14	FMN	complex4.pdb.gz	166,187,211
5	0.01	3buqA	0.344	7.34	0.029	0.598	0.10	MAN	complex5.pdb.gz	77,79,82
6	0.01	1ofdA	0.384	7.02	0.041	0.639	0.26	F3S	complex6.pdb.gz	105,106,111,138,139
7	0.01	1s5oA	0.354	7.22	0.034	0.591	0.15	152	complex7.pdb.gz	25,116,117,131,134
8	0.01	3bupA	0.335	7.75	0.029	0.612	0.15	MAN	complex8.pdb.gz	79,82,213
9	0.01	1ofdA	0.384	7.02	0.041	0.639	0.21	FMN	complex9.pdb.gz	101,141,213,214
10	0.01	1xl8B	0.372	7.01	0.039	0.622	0.11	OCB	complex10.pdb.gz	22,102,112

	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.