D-I-TASSER Q14202-D6

D-I-TASSER results for Q14202-D6

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

Input Sequence in FASTA format

>Q14202 (91 residues)
RPNGERYEPDSIYYWQPTLLPNNTVFSRVEEEHLWECKQLGVYSPFVLLNTLMFFNTKFF
GLQTAEEHMQLSFTNVVRQSRKCTTPRGTTK

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| RPNGERYEPDSIYYWQPTLLPNNTVFSRVEEEHLWECKQLGVYSPFVLLNTLMFFNTKFFGLQTAEEHMQLSFTNVVRQSRKCTTPRGTTK
Prediction	CCCCCCCCCCSSSSSCCSSCCCCSSSSSSCHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHSSSSSCCCCCCCCCCC
Confidence	9999746885368870036389637875218888873765889909999999999741217777999986434404664024888888889
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| RPNGERYEPDSIYYWQPTLLPNNTVFSRVEEEHLWECKQLGVYSPFVLLNTLMFFNTKFFGLQTAEEHMQLSFTNVVRQSRKCTTPRGTTK
Prediction	8576652324202203231345330223143530162441454323200310223214314143363036122440343255455576458
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (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.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80

                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCSSSSSCCSSCCCCSSSSSSCHHHHHHHCCCCCCCHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHSSSSSCCCCCCCCCCC
RPNGERYEPDSIYYWQPTLLPNNTVFSRVEEEHLWECKQLGVYSPFVLLNTLMFFNTKFFGLQTAEEHMQLSFTNVVRQSRKCTTPRGTTK

5ijlA2

0.03

1.89

0.57

CEthreader

VESLVGPPGVAKRIRELVKEYGKEIAALKIVDEIIEGKFGDLGSREKYAEQAVRTALAILTEGIVSAPANVKIKRNTWADNSEYLALYYAG

3pihA3

0.07

2.74

0.55

EigenThreader

FNLKGGRCEACQYVECDVCKITYKGKNISDILDDEALEFFKNIPSIKRTLQVLHDVG----LGYVAQRIKLASELRYILDEPTLVDRGNTV

5l2qC

0.12

0.10

3.47

0.38

FFAS-3D

----SSRMVKKRICLVLDCLCAHDFSDKTADHYVIKEKRLSERETYDVVRVVEALHQKNI------VHRDLKLGNMVLNKRTH--------

1c9bA1

0.12

4.26

0.92

SPARKS-K

RAMMNAFKEITTMADRINLPRNIVDRTNNLFKQVYEQKSLKGRANDAIASACLYIACRQEGVRTFKEICAVSRISKKEIGRCFKLILKALE

3crxA

0.11

0.07

2.38

0.72

CNFpred

-----------------------LAFERTDFDQVRSLM-ENSDRCQDIRNLAFLGIAYNTLLKI-AEIARIRVKDISRTD-----------

4omgA

0.10

0.09

3.26

0.83

DEthreader

-----RHVVTRSQS-IA-DAEVYEAAFVTSDHMFRSIKALCTTSPEQYFRFRVTGVDFWMKAKTSLAARMTTRG-LVIYNFVWTSNK-RY-

1r1hA

0.07

2.76

0.68

MapAlign

VFPAGILQPPFFSAQQSNSLNYGGIGMVIGHEITHG--FDDNINTLGENIADNGGLGQAYVHSPGNFRIIGTLQNSAEFSEAFHCRKNSYM

1ouqA

0.10

3.64

0.53

MUSTER

RPSDSNAVSLVMRRIRGERAKQALAFERTDFDQVRSL-MENSDRCQDIRNLAFLGIAYNTLLR-IAEIARIRVKDISRTDGGR-GRTKTLV

1a0pA2

0.15

0.11

3.68

0.52

HHsearch

-----------------------KDLSEAQVERLLQAP--LIDQPLELRDKAMLEVLYATGLRV-SELVGLTMSDISLRQGVVIGKGNKER

1ouqA

0.07

2.76

0.44

CEthreader

AVSLVMRRIRKENVDAGERAKQALAFERTDFDQVRS-LMENSDRCQDIRNLAFLGIAYNTLLR-IAEIARIRVKDISRTDGGRMLIHIGRT

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.5283

(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	6s6yA	0.53	4.05	0.093	0.901	model1_6s6yA.pdb.gz
2	2z00A	0.52	4.23	0.094	0.901	model1_2z00A.pdb.gz
3	4b90A	0.52	3.88	0.083	0.890	model1_4b90A.pdb.gz
4	3egjA	0.52	4.01	0.118	0.890	model1_3egjA.pdb.gz
5	6jkuA	0.51	4.03	0.095	0.879	model1_6jkuA.pdb.gz
6	6sj0A	0.51	4.30	0.057	0.912	model1_6sj0A.pdb.gz
7	3v93A	0.51	4.11	0.048	0.890	model1_3v93A.pdb.gz
8	1ie7C	0.51	4.20	0.059	0.901	model1_1ie7C.pdb.gz
9	1o12A	0.51	3.75	0.108	0.846	model1_1o12A.pdb.gz
10	2p50A	0.51	4.22	0.080	0.912	model1_2p50A.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	0.95	heterocyclic compound binding
GO:0097159	0.95	organic cyclic compound binding
GO:0003676	0.94	nucleic acid binding
GO:0003677	0.93	DNA binding
GO:0000981	0.92	RNA polymerase II transcription factor activity, sequence-specific DNA 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:0050794	1.00	regulation of cellular process
GO:0044699	1.00	single-organism process
GO:0006996	1.00	organelle organization
GO:0022604	0.90	regulation of cell morphogenesis
GO:0007275	0.90	multicellular organism development
GO:0007010	0.90	cytoskeleton organization

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:0044446	1.00	intracellular organelle part
GO:0044428	0.93	nuclear part
GO:0005737	0.91	cytoplasm
GO:0005654	0.91	nucleoplasm

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	2oa6D	0.505	4.36	0.070	0.901	4.2.3.9	NA
2	0.060	3egjA	0.516	4.01	0.118	0.890	3.5.1.25	NA
3	0.060	2uz9A	0.478	4.10	0.057	0.901	3.5.4.3	NA
4	0.060	1a5lC	0.506	4.12	0.068	0.890	3.5.1.5	NA
5	0.060	2o36A	0.476	4.06	0.036	0.857	3.4.24.15	33

	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	2p500	0.512	4.22	0.080	0.912	0.12	III	complex1.pdb.gz	42,43,45,48,50,53,54
2	0.01	3bnyD	0.497	4.34	0.072	0.890	0.17	FPF	complex2.pdb.gz	51,58,59
3	0.01	1s4eA	0.484	3.67	0.027	0.791	0.23	ADP	complex3.pdb.gz	14,40,41,42,49,54
4	0.01	3cc9B	0.488	4.24	0.038	0.857	0.12	GRG	complex4.pdb.gz	47,49,50,51,53,57
5	0.01	1s4eD	0.493	3.53	0.026	0.791	0.15	ADP	complex5.pdb.gz	11,42,43,48

	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.