D-I-TASSER Q0P6D2

D-I-TASSER results for Q0P6D2

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

Summary of the Protein

Uniprot ID: Q0P6D2
Protein Name: Divergent protein kinase domain 1C
Gene Name: DIPK1C

Input Sequence in FASTA format

>Q0P6D2 (419 residues)
MARAAGARGPAGWCRRRGRCGRGTLLAFAAWTAGWVLAAALLLRAHPGVLSERCTDEKSR
RILAALCQDYQGGTLAGDLCEDLCVAGELLFQRCLHYNRGKKVLQADWRGRPVVLKSKEE
AFSSFPPLSLLEEEAGEGGQDMPEAELLLMVAGEVKSALGLELSNSSLGPWWPGRRGPRW
RGQLASLWALLQQEEYVYFSLLQDLSPHVLPVLGSCGHFYAVEFLAAGSPHHRALFPLDR
APGAPGGGQAKAISDIALSFLDMVNHFDSDFSHRLHLCDIKPENFAIRSDFTVVAIDVDM
AFFEPKMREILEQNCTGDEDCNFFDCFSRCDLRVNKCGAQRVNNNLQVICDKIFRHWFSA
PLKSSAVSFQLQLQLQEAVQECADPGVPSGNTRRAASSVFWKLRQLLQATLRELQEAEK

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	Q0P6D2-D1	1-226	226		MARAAGARGPAGWCRRRGRCGRGTLLAFAAWTAGWVLAAALLLRAHPGVLSERCTDEKSRRILAALCQDYQGGTLAGDLCEDLCVAGELLFQRCLHYNRGKKVLQADWRGRPVVLKSKEEAFSSFPPLSLLEEEAGEGGQDMPEAELLLMVAGEVKSALGLELSNSSLGPWWPGRRGPRWRGQLASLWALLQQEEYVYFSLLQDLSPHVLPVLGSCGHFYAVEFLA
2	Q0P6D2-D2	227-419	193		AGSPHHRALFPLDRAPGAPGGGQAKAISDIALSFLDMVNHFDSDFSHRLHLCDIKPENFAIRSDFTVVAIDVDMAFFEPKMREILEQNCTGDEDCNFFDCFSRCDLRVNKCGAQRVNNNLQVICDKIFRHWFSAPLKSSAVSFQLQLQLQEAVQECADPGVPSGNTRRAASSVFWKLRQLLQATLRELQEAEK

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.71

(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	6j5tH	0.49	4.53	0.085	0.618	model1_6j5tH.pdb.gz
2	5gzaA	0.48	4.38	0.085	0.604	model1_5gzaA.pdb.gz
3	4iw0A	0.48	4.62	0.124	0.616	model1_4iw0A.pdb.gz
4	7nurA	0.48	5.11	0.073	0.637	model1_7nurA.pdb.gz
5	4l68A	0.47	4.42	0.102	0.606	model1_4l68A.pdb.gz
6	3dlsA	0.47	4.76	0.124	0.613	model1_3dlsA.pdb.gz
7	2vx3A	0.47	4.50	0.083	0.599	model1_2vx3A.pdb.gz
8	6jkkA	0.47	4.74	0.109	0.621	model1_6jkkA.pdb.gz
9	3fbvK	0.47	4.87	0.089	0.609	model1_3fbvK.pdb.gz
10	3kvwA	0.47	5.12	0.092	0.630	model1_3kvwA.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	0.95	catalytic activity
GO:0016773	0.88	phosphotransferase activity, alcohol group as acceptor
GO:0016301	0.88	kinase activity
GO:0004672	0.74	protein kinase activity
GO:0004674	0.71	protein serine/threonine kinase activity
GO:0008237	0.58	metallopeptidase activity
GO:0035639	0.52	purine ribonucleoside triphosphate binding
GO:0032559	0.52	adenyl ribonucleotide binding
GO:0032550	0.52	purine ribonucleoside 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:0009987	0.84	cellular process
GO:0044699	0.81	single-organism process
GO:0008152	0.79	metabolic process
GO:0071704	0.77	organic substance metabolic process
GO:0044237	0.77	cellular metabolic process
GO:0006464	0.73	cellular protein modification process
GO:0016310	0.72	phosphorylation
GO:0065007	0.53	biological regulation
GO:0050794	0.52	regulation of cellular 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:0044422	0.91	organelle part
GO:0016020	0.91	membrane
GO:0044446	0.87	intracellular organelle part
GO:0044444	0.86	cytoplasmic part
GO:0043231	0.85	intracellular membrane-bounded organelle
GO:0005886	0.82	plasma membrane
GO:0005737	0.62	cytoplasm
GO:0005634	0.61	nucleus
GO:0044425	0.60	membrane part
GO:0032991	0.51	macromolecular complex

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	0.066	3dlsA	0.472	4.76	0.124	0.613	2.7.11.1	78
2	0.060	2bujA	0.453	4.84	0.086	0.587	2.7.11.1	NA
3	0.060	3db8A	0.400	4.82	0.073	0.515	2.7.11.21	83
4	0.060	2nruB	0.455	4.71	0.117	0.582	2.7.11.1	NA
5	0.060	2vd5A	0.451	5.08	0.069	0.599	2.7.11.1	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	0.12	2h96B	0.452	4.94	0.136	0.592	0.28	893	complex1.pdb.gz	210,212,213,214,215,220
2	0.08	3g9nA	0.428	4.97	0.119	0.563	0.18	J88	complex2.pdb.gz	211,212,213,215,216,217,218
3	0.07	3npcA	0.422	5.03	0.124	0.561	0.12	B96	complex3.pdb.gz	115,191,198,199
4	0.07	2r9sA	0.426	4.74	0.120	0.554	0.13	255	complex4.pdb.gz	196,214,215,216,217,218
5	0.07	3o2mA	0.456	4.96	0.116	0.594	0.23	46A	complex5.pdb.gz	189,190,191,217
6	0.07	3cgoA	0.429	4.92	0.119	0.561	0.15	JNO	complex6.pdb.gz	211,213,214,215
7	0.07	2wu6A	0.461	4.87	0.088	0.601	0.16	DKI	complex7.pdb.gz	196,217,218,222
8	0.06	3kvxA	0.435	4.69	0.127	0.561	0.25	FMY	complex8.pdb.gz	104,107,108,111,114,213,214,215,216
9	0.06	2h96B	0.452	4.94	0.136	0.592	0.11	III	complex9.pdb.gz	101,102,103,104,116
10	0.05	3nr9B	0.454	4.64	0.114	0.582	0.18	NR9	complex10.pdb.gz	214,216,221,222

	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.