D-I-TASSER Q14526-D2

D-I-TASSER results for Q14526-D2

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

Input Sequence in FASTA format

>Q14526 (85 residues)
ATPVIQACYPSPVGPPPPPAAEPPSGPEAAVNTHCAELYASGPGPAAALCASERRCSPLC
GLDLSKKSPPGSAAPERPLAERELP

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| ATPVIQACYPSPVGPPPPPAAEPPSGPEAAVNTHCAELYASGPGPAAALCASERRCSPLCGLDLSKKSPPGSAAPERPLAERELP
Prediction	CCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9871121478888899998788998888632110132213689986654798678898757634677999998676895324699
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| ATPVIQACYPSPVGPPPPPAAEPPSGPEAAVNTHCAELYASGPGPAAALCASERRCSPLCGLDLSKKSPPGSAAPERPLAERELP
Prediction	8443243135364454644454447546441434124122437543331233655143312241456446565365444566638
	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                  80

                   |                   |                   |                   |

SS
Seq

CCCCSSCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
ATPVIQACYPSPVGPPPPPAAEPPSGPEAAVNTHCAELYASGPGPAAALCASERRCSPLCGLDLSKKSPPGSAAPERPLAERELP

3l72R

0.07

2.91

0.52

CEthreader

GKPLFVRHRTQEAEVDVSKLRDPQHDLDRVKKPEWVILVGANSGDFGGYYCPCHGSHYDASGRIRKGPAPYNLEVPTYQFVGDDL

1f6oA

0.08

3.22

0.55

EigenThreader

LGQETEAYLGPEDEAAHSRGGRQTNRGMFMGDGACVLLRALELETMRQLRLKDRELCSGPSKLCQALAINKSFDQRDLAQDEAVW

3bboY

0.16

0.12

3.93

0.31

FFAS-3D

---ICPFTGKKSNRANKVSHSNHKTKKLQFVNLQYKRIWWEAGKRYVKLRLSTKAIKTKAGIDLSKK------------------

6f1tg2

0.12

4.18

1.28

SPARKS-K

PELLVASYNNNEDAPHEPNMKYKKTTPEYVFHCQSAVMSATFAKFHPNLVVGGTYSGQIVLWDNRSNKRTPVQRTPLSAAAHTHP

1e6vA

0.19

0.07

2.28

0.38

CNFpred

----------------------------------YAKIITGDLELADE--------DDKFLIDIEKLFPEEQAE-----------

2c4mC1

0.04

1.74

0.83

DEthreader

----------RVRQQYFTSLLLLEHD--MGEESWAIVSF-EQWDEQIFQQLFWRVWEI-IAEIDRRFRRINMAPWIACAAY----

3pmqA

0.06

2.55

0.79

MapAlign

TFIAAQLLPGHYSYRFSATFNGMNGVTFLSDATQRLVIKIGGDALADGTVLPITNQHYDWQNQVETCVTCHNSKKVSNAADI---

2mk0A

0.25

0.24

7.28

0.81

MUSTER

SQPVIEECPIDACFLPKSDSARPPDCTAVGRP-DCNVLPFPNNIGCPSCCPFE--CSPDN--PMFTPSPDG-SPPNCSPTMLPSP

1w9zA

0.16

0.14

4.68

0.60

HHsearch

ITNVVKLGHAAGVLANPYSKGSGLEHNLISNQIETGKVCVSSTNTAESLVPGERTRPDIPGVTVT-----------TSASSGSLP

6da6A1

0.06

2.59

0.51

CEthreader

FAIVQGTEPGMPLPDGIEEVGFLGAYFGEPLELASAEIVIEGHVMPGPEYVVDAITYRDDPIWPISVAGEPVDETHTAWGLVTAA

(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	0.5597

(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	5xf9A3	0.46	3.85	0.061	0.812	model1_5xf9A3.pdb.gz
2	6hl2B	0.45	3.86	0.047	0.824	model1_6hl2B.pdb.gz
3	5ihxA	0.45	3.82	0.040	0.812	model1_5ihxA.pdb.gz
4	2hqmA	0.45	3.94	0.062	0.824	model1_2hqmA.pdb.gz
5	1kl7A	0.44	4.13	0.050	0.812	model1_1kl7A.pdb.gz
6	1wq3A1	0.41	3.85	0.015	0.765	model1_1wq3A1.pdb.gz
7	1lpfA1	0.39	4.58	0.038	0.824	model1_1lpfA1.pdb.gz
8	2janA1	0.39	3.91	0.048	0.729	model1_2janA1.pdb.gz
9	1jilA1	0.39	4.10	0.081	0.682	model1_1jilA1.pdb.gz
10	1h3eA1	0.38	4.21	0.090	0.753	model1_1h3eA1.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:0043565	1.00	sequence-specific DNA binding
GO:0042826	1.00	histone deacetylase binding
GO:0003700	1.00	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:0043517	1.00	positive regulation of DNA damage response, signal transduction by p53 class mediator
GO:0030178	1.00	negative regulation of Wnt signaling pathway
GO:0008630	1.00	intrinsic apoptotic signaling pathway in response to DNA damage
GO:0000122	1.00	negative regulation of transcription from RNA polymerase II promoter

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:0005737	1.00	cytoplasm
GO:0005654	1.00	nucleoplasm
GO:0000785	1.00	chromatin

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	2nsyB	0.382	3.83	0.048	0.694	6.3.1.5	37,51
2	0.060	2pzbD	0.411	4.30	0.074	0.753	6.3.1.5	62
3	0.060	1v7lB	0.414	3.98	0.066	0.753	4.2.1.33	NA
4	0.060	3i9v1	0.422	4.00	0.048	0.824	1.6.99.5	7
5	0.060	3h5eA	0.422	3.86	0.064	0.729	4.2.1.33	27

	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	3ab8A	0.418	4.09	0.130	0.788	0.14	ATP	complex1.pdb.gz	23,24,28,55
2	0.01	2fug1	0.321	4.42	0.082	0.635	0.29	SF4	complex2.pdb.gz	50,56,57
3	0.01	3ilzA	0.438	4.09	0.083	0.776	0.17	B72	complex3.pdb.gz	13,51,61,62
4	0.01	2h77A	0.438	4.06	0.083	0.776	0.17	T3	complex4.pdb.gz	24,25,50,61,62,79
5	0.01	3hv0A	0.428	4.19	0.038	0.824	0.12	TRP	complex5.pdb.gz	31,39,40
6	0.01	3loqA	0.394	4.31	0.089	0.741	0.22	AMP	complex6.pdb.gz	54,55,62,63,64,65
7	0.01	3tzeB	0.343	4.63	0.029	0.718	0.10	TRP	complex7.pdb.gz	61,63,66,67
8	0.01	1upaA	0.428	4.31	0.089	0.812	0.14	TPP	complex8.pdb.gz	38,39,58,59,60,61
9	0.01	1upbB	0.428	4.31	0.101	0.812	0.25	TPP	complex9.pdb.gz	7,25,30

	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.