D-I-TASSER Q13263-D3

D-I-TASSER results for Q13263-D3

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

Input Sequence in FASTA format

>Q13263 (63 residues)
FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIM
KEL

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKEL
Prediction	CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Confidence	868999989999999999999999999999999999999999999999999999999998629
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKEL
Prediction	645502652443143015414544522551264046325515544542444033111312456
	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 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.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60

                   |                   |                   |

SS
Seq

CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKEL

6u0uA

0.08

3.14

1.67

DEthreader

IEQQIREKEERKRQEDEEKKAFEQQTLHINMMRGDLEDNLNQKRRNWEKNTKEFNIQQRNEKL

2kubA

0.14

4.86

0.77

SPARKS-K

NLDKMISEAEVLNDMAARKLAEQQLELMKSLVATQSQLEATKNLIGIAYTTLGNNTQALGNEL

3javA

0.10

3.57

0.53

MapAlign

FAARVIYDLLFFFMVIIIVLNLIFGVIIDTFADLRSEKQESTMKLVTNLSGQLSELKDQMTEQ

7jg5b

0.08

3.14

0.26

CEthreader

EARAAGRSVVDEKRAQASGEVAQTLTQADQQLSAQGDQVRSGLESSVDGLSAKLASRILGVDV

6qajA

1.00

28.00

0.74

MUSTER

FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKEL

6qajA

1.00

28.00

0.75

HHsearch

FLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKEL

6csvA

0.15

0.14

4.84

0.70

FFAS-3D

FLEEEELRSHHILERLDAHIEELKRESEKTVRQSEGALEELRGQYIKAVKKIKCDMLRYIQE-

5do7B3

0.08

3.14

0.40

EigenThreader

GRASLLDVITGVRKCVAHNLVKTLSRLAKGQHMVQYFTAIPADFYAALFLEKVRDLDDFLWKA

4aurA

0.13

4.43

0.50

CNFpred

IVIQRVTLASRHLDELNTFVEKNDEDMHRFSNDIKQSRIEVKRLAGELFEELNLMEKQLMSQL

4tqlA

0.06

2.71

1.67

DEthreader

YKQMVQELEKARDRMEKLYKEMVELIQKAIELMRKIFQEVKQEVEKAIEEMKKLYDEAKKKIE

(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	0.5107

(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	3k66A1	0.85	1.48	0.111	1.000	model1_3k66A1.pdb.gz
2	7jh5A	0.84	1.33	0.067	0.952	model1_7jh5A.pdb.gz
3	2ficB	0.82	1.69	0.095	1.000	model1_2ficB.pdb.gz
4	6wknA	0.81	1.51	0.048	0.984	model1_6wknA.pdb.gz
5	4onsA1	0.81	1.86	0.111	1.000	model1_4onsA1.pdb.gz
6	7cu3A7	0.80	1.99	0.081	0.984	model1_7cu3A7.pdb.gz
7	3pmrA	0.80	1.50	0.017	0.952	model1_3pmrA.pdb.gz
8	4avmA2	0.79	1.68	0.143	1.000	model1_4avmA2.pdb.gz
9	1rw6A1	0.76	1.69	0.050	0.952	model1_1rw6A1.pdb.gz
10	3sogA	0.76	2.13	0.016	1.000	model1_3sogA.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	0.89	heterocyclic compound binding
GO:0097159	0.89	organic cyclic compound binding
GO:0003676	0.87	nucleic acid binding
GO:0003677	0.86	DNA binding
GO:0043565	0.78	sequence-specific DNA binding
GO:0003700	0.74	transcription factor activity, sequence-specific DNA binding
GO:0003682	0.67	chromatin binding
GO:0003713	0.66	transcription coactivator activity
GO:0003824	0.59	catalytic activity
GO:0046872	0.58	metal ion binding
GO:0016740	0.56	transferase activity
GO:1990841	0.55	promoter-specific chromatin binding
GO:0035851	0.55	Krueppel-associated box domain binding
GO:0001105	0.55	RNA polymerase II transcription coactivator activity
GO:0004842	0.54	ubiquitin-protein transferase activity
GO:0008270	0.52	zinc ion 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:0009987	1.00	cellular process
GO:0006355	0.95	regulation of transcription, DNA-templated
GO:0048518	0.82	positive regulation of biological process
GO:0044699	0.81	single-organism process
GO:0031325	0.81	positive regulation of cellular metabolic process
GO:0045893	0.80	positive regulation of transcription, DNA-templated
GO:0044763	0.80	single-organism cellular process
GO:0044767	0.79	single-organism developmental process
GO:0048869	0.78	cellular developmental process
GO:0016043	0.76	cellular component organization
GO:0008152	0.73	metabolic process
GO:0001837	0.73	epithelial to mesenchymal transition
GO:0044260	0.72	cellular macromolecule metabolic process
GO:0044238	0.72	primary metabolic process
GO:0006464	0.61	cellular protein modification process
GO:0032446	0.60	protein modification by small protein conjugation
GO:0007165	0.58	signal transduction
GO:0006139	0.58	nucleobase-containing compound metabolic process
GO:0090304	0.57	nucleic acid metabolic process
GO:0051054	0.56	positive regulation of DNA metabolic process
GO:0048523	0.56	negative regulation of cellular process
GO:0035556	0.56	intracellular signal transduction
GO:0090309	0.55	positive regulation of methylation-dependent chromatin silencing
GO:0048583	0.55	regulation of response to stimulus
GO:0042993	0.55	positive regulation of transcription factor import into nucleus
GO:0007265	0.55	Ras protein signal transduction
GO:0050896	0.50	response to stimulus
GO:0010605	0.50	negative regulation of macromolecule metabolic 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:0043231	0.97	intracellular membrane-bounded organelle
GO:0005634	0.96	nucleus
GO:0044446	0.90	intracellular organelle part
GO:0044428	0.88	nuclear part
GO:0032991	0.81	macromolecular complex
GO:0043234	0.74	protein complex
GO:0005667	0.71	transcription factor complex
GO:0090575	0.69	RNA polymerase II transcription factor 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	0.067	2w5jA	0.650	2.32	0.016	0.984	3.6.3.14	NA
2	0.067	2wieA	0.660	2.05	0.032	0.984	3.6.3.14	NA
3	0.067	2kseA	0.610	2.66	0.125	0.873	2.7.13.3	NA
4	0.066	1cxzB	0.635	2.74	0.095	1.000	2.7.11.13	NA
5	0.066	1urfA	0.656	2.39	0.050	0.936	2.7.11.13	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:

No Binding sites was predicted

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

	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.