D-I-TASSER Q15542-D3

D-I-TASSER results for Q15542-D3

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

Input Sequence in FASTA format

>Q15542 (238 residues)
AVEDQPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLE
LVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRIS
RDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKS
KVFFGLLKEPEIEVPLDDEDEEGENEEGKPKKKKPKKDSIGSKSKKQDPNAPPQNRIP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| AVEDQPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPEIEVPLDDEDEEGENEEGKPKKKKPKKDSIGSKSKKQDPNAPPQNRIP
Prediction	CCCCCCCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCHHHHHHHHCCSSSSSCHHHHHHHHHHHHHCCCHHHHHHHHHHSSSSSSCCCCCCHHHHCCCCCCCCCCCCCCCCCCCCSCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9887766423555413679999999999999999995526669999999999999999999982998999999999847767899999999973899998644789999861984899756999999999997286189999885278897279988511111245655786765546575202589845666554446663578788743221112320023345689999843498
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 \| \| \| \| \| \| \| \| \| \| \| AVEDQPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPEIEVPLDDEDEEGENEEGKPKKKKPKKDSIGSKSKKQDPNAPPQNRIP
Prediction	7345455144204325666316403600530150055025313400230010000100010025434730350055037414630451053035034363057362053047450303014300410231045451210130034304043255534544414334433445245743544031130526516452556556466785566445526562565445757642557628
	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                 100                 120                 140                 160                 180                 200                 220

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHCHHHHHHHHCCSSSSSCHHHHHHHHHHHHHCCCHHHHHHHHHHSSSSSSCCCCCCHHHHCCCCCCCCCCCCCCCCCCCCSCCCCCCHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
AVEDQPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPEIEVPLDDEDEEGENEEGKPKKKKPKKDSIGSKSKKQDPNAPPQNRIP

6f3tA

0.81

0.63

17.67

1.17

DEthreader

--------------QQ-G-DPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVNFTGHKGATGATDGR-------GELKAAFEDL--------------------N--ELLLGTY----------

6f3tA

0.81

0.75

21.24

2.23

SPARKS-K

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPQDPNAPPQNRIPLPELKDSDKLDKIMNMKETTKRVRLGPDCLPSICFY

6f3tA

0.69

0.64

18.29

1.45

MapAlign

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMLKDSDKLDKIMNMKETTKRVRLGPDCLPSICFYTFLNAYQGLTAVDVTDDSSLIAGGFADSTVRVWSVTPKKL

6f3tA

0.81

0.75

21.24

1.18

CEthreader

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPQDPNAPPQNRIPLPELKDSDKLDKIMNMKETTKRVRLGPDCLPSICFY

6f3tA

0.81

0.75

21.24

1.59

MUSTER

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAMVGSLAGEAKREANKSKVFFGLLKEPQDPNAPPQNRIPLPELKDSDKLDKIMNMKETTKRVRLGPDCLPYQGLD

6f3tA

0.89

0.70

19.61

3.80

HHsearch

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMPRSKQQIDAM----------------V--------------GSLAG-----EAKREANKSKVFFG-LLKEPQDPNAPPQNRIP

6f3tA1

1.00

0.59

16.47

2.33

FFAS-3D

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFDGMP----------------------------------------------------------------------------------

6f3tA

0.60

0.55

15.89

1.48

EigenThreader

----------------QQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISDSYQLLKRHLQQNNQIWNIVQEHL---YIDIFDGMPRSKQQIDAMVGEAKREANKSKVFFGLLKEPQDPNAPPQNRIPLPELKDSDKLDKIMNMKETTKRVRLGPDCLPTPKKLRSVK

2nxpA

1.00

0.63

17.53

1.45

CNFpred

----QPDVSAVLSAYNQQGDPTMYEEYYSGLKHFIECSLDCHRAELSQLFYPLFVHMYLELVYNQHENEAKSFFEKFHGDQECYYQDDLRVLSSLTKKEHMKGNETMLDFRTSKFVLRISRDSYQLLKRHLQEKQNNQIWNIVQEHLYIDIFD-------------------------------------------------------------------------------------

6hqaB3

0.20

0.18

5.63

1.18

EigenThreader

--------------------PATIKRGYSILKSWCESSLDFYRPELEKFLYPVFVHCYLDLIARGYPSHAREFYDKFSKDHSVLHEYEISKLGGISLKEHLQENDVAKIFRSHKFKVLIGRTTFNLLLYFLNENDAVGGGVVLRLIT------SDENNP------SKDTLPLPLKSAQDLRNDIAMIQDSRAKIKLSAAQASLPSVCPETAQGIQEIVATNDHMSTKKTPTRRNLCLA

(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	0.7304

(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	6f3tA	0.83	2.23	0.779	0.912	model1_6f3tA.pdb.gz
2	6mzcG	0.56	3.61	0.654	0.676	model1_6mzcG.pdb.gz
3	2j4bB	0.54	1.29	0.338	0.559	model1_2j4bB.pdb.gz
4	2nxpA	0.53	2.33	0.883	0.580	model1_2nxpA.pdb.gz
5	2j49A	0.53	1.34	0.298	0.550	model1_2j49A.pdb.gz
6	6t9iD	0.51	1.66	0.161	0.546	model1_6t9iD.pdb.gz
7	6n7pX	0.48	5.54	0.068	0.773	model1_6n7pX.pdb.gz
8	3feyA	0.47	5.34	0.044	0.735	model1_3feyA.pdb.gz
9	6hqaB	0.47	3.01	0.194	0.555	model1_6hqaB.pdb.gz
10	6bfiA	0.45	4.91	0.065	0.698	model1_6bfiA.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	0.76	catalytic activity
GO:0003700	0.76	transcription factor activity, sequence-specific DNA binding
GO:1901363	0.73	heterocyclic compound binding
GO:0097159	0.73	organic cyclic compound binding
GO:0016740	0.69	transferase activity
GO:0003676	0.67	nucleic acid binding
GO:0004402	0.66	histone acetyltransferase activity
GO:0003677	0.64	DNA binding
GO:0046983	0.55	protein dimerization activity
GO:0044212	0.55	transcription regulatory region 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:0009987	0.98	cellular process
GO:0044260	0.97	cellular macromolecule metabolic process
GO:0044238	0.97	primary metabolic process
GO:0006139	0.93	nucleobase-containing compound metabolic process
GO:0032774	0.92	RNA biosynthetic process
GO:0006352	0.74	DNA-templated transcription, initiation
GO:0006367	0.73	transcription initiation from RNA polymerase II promoter
GO:0016043	0.56	cellular component organization
GO:0034645	0.55	cellular macromolecule biosynthetic process
GO:0006351	0.54	transcription, DNA-templated
GO:0065007	0.53	biological regulation
GO:0043933	0.53	macromolecular complex subunit organization
GO:0050789	0.52	regulation of biological process
GO:0006325	0.52	chromatin organization
GO:0050794	0.51	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:0044446	0.94	intracellular organelle part
GO:0044428	0.93	nuclear part
GO:0043234	0.93	protein complex
GO:0044451	0.92	nucleoplasm part
GO:0005667	0.91	transcription factor complex
GO:0090575	0.90	RNA polymerase II transcription factor complex
GO:0043229	0.81	intracellular organelle
GO:0005669	0.80	transcription factor TFIID complex
GO:0043231	0.78	intracellular membrane-bounded organelle
GO:1990234	0.77	transferase complex
GO:0005634	0.77	nucleus
GO:0070461	0.74	SAGA-type complex
GO:0033276	0.59	transcription factor TFTC complex
GO:0043232	0.52	intracellular non-membrane-bounded organelle
GO:0005654	0.50	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	1xnyA	0.416	5.94	0.063	0.723	6.4.1.3	NA
2	0.060	1iq8A	0.384	5.87	0.051	0.655	2.4.2.29	NA
3	0.060	1g4uS	0.407	5.42	0.059	0.660	3.1.3.48	NA
4	0.060	1ea0A	0.421	6.08	0.057	0.748	1.4.1.13	NA
5	0.060	1llwA	0.434	5.86	0.059	0.756	1.4.7.1	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:

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	2gwwA	0.288	5.06	0.045	0.433	0.44	III	complex1.pdb.gz	27,30,31,34,38

	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.