D-I-TASSER Q629K1-D1

D-I-TASSER results for Q629K1-D1

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

Input Sequence in FASTA format

>Q629K1 (86 residues)
MGRKDAATIKLPVDQYRKQIGKQDYKKTKPILRATKLKAEAKKTAIGIKEVGLVLAAILA
LLLAFYAFFYLRLTTDVDPDLDQDED

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MGRKDAATIKLPVDQYRKQIGKQDYKKTKPILRATKLKAEAKKTAIGIKEVGLVLAAILALLLAFYAFFYLRLTTDVDPDLDQDED
Prediction	CCCCCCCCCCCCHHHHHHHHCHHHHHHCHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCC
Confidence	97433344699879999998078765211899999999998741410899999999999999999999999832556765587899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MGRKDAATIKLPVDQYRKQIGKQDYKKTKPILRATKLKAEAKKTAIGIKEVGLVLAAILALLLAFYAFFYLRLTTDVDPDLDQDED
Prediction	75554545463415414651356626644431443544463564243143012232333333333333231313541446356688
	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

CCCCCCCCCCCCHHHHHHHHCHHHHHHCHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCC
MGRKDAATIKLPVDQYRKQIGKQDYKKTKPILRATKLKAEAKKTAIGIKEVGLVLAAILALLLAFYAFFYLRLTTDVDPDLDQDED

6h9lA

0.04

0.03

1.92

1.50

DEthreader

AILLALSRE-ATKEDIEALRKATKEDIEDLREATKEDIEALRKATKEDIEALREDIEALRKATKEN-EKLEAELKSYVDARVIELK

6tnfB3

0.12

4.14

0.66

CEthreader

LAQDIHACLDQDVEIESRSHFAIVNVKTAAPTVCLLVLGQADKVLEEVDWLIKRLQALEKGVILQLGTLLTVFHELVQTALPAGSC

3b5wA

0.05

2.26

0.47

EigenThreader

TYDSEQVASSSSGALITVVREGASIIGLFIMMFYIFGEVETKRFDKVSNRMRLQGMKMVSASSIIASLALAFVLYAASFPSVMDSL

6u1sA2

0.24

0.20

6.17

0.52

FFAS-3D

-------------DQERRERAKSARDEIKRFAEDARKKIEVKRSREYLKKVALVIAFVFLILLILLSWRSEELIRELEEKGAASE-

5njtT

0.04

0.03

1.92

0.73

SPARKS-K

--NIKSAIKRTKTNNERRVHNATIKSAMRTAIKQVEASVANNEADKAKTALTEAAKRIDKAVKTGLVHKNTAARYKSRLAKKVNGL

5ldwM

0.03

0.01

0.65

0.56

CNFpred

----------------------------------------------SYMGATALMIAHGLTSSMLFCLANSNYER-----------

4ke2A

0.10

0.09

3.49

1.50

DEthreader

A-VASAN-AAAATATTAAAAAAAKATIDNAAAAKAAAVATAVSDAAATAATAAAVAAATLEAAAAKAAATAVSAAAAAAAAAIAFA

5iwsA2

0.12

4.14

0.68

MapAlign

LNNLLANGDTKAYNDLLNNEFFFIAPVLYVVYAITTGLAFALADLINLDLINFVIVSLVFFGLNFTLFNFLIKKFNLPTPGRAGNY

6rz6A

0.08

3.20

0.48

MUSTER

QMKDFRHGFDILVGQIDDALKLVKEAQAAAEQLKTTRNAYIQKYLVSHRKALTTIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCK

6pl5B

0.20

0.09

2.99

0.45

HHsearch

---------------------------------------------GTGRIHALALFFALALFLLGLRAWQLQVLEYERYALRSQGN

(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	0.6124

(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	4ke2A	0.69	2.56	0.115	0.907	model1_4ke2A.pdb.gz
2	6ly8G	0.68	3.40	0.036	0.930	model1_6ly8G.pdb.gz
3	6l7eA	0.67	2.65	0.061	0.942	model1_6l7eA.pdb.gz
4	6u0uA	0.67	3.05	0.085	0.919	model1_6u0uA.pdb.gz
5	4tqlA	0.67	3.20	0.084	0.942	model1_4tqlA.pdb.gz
6	6u0tA	0.67	3.17	0.024	0.930	model1_6u0tA.pdb.gz
7	6rwbA	0.67	2.95	0.060	0.954	model1_6rwbA.pdb.gz
8	6r3qA	0.67	3.30	0.071	0.965	model1_6r3qA.pdb.gz
9	2dfsA	0.66	3.02	0.024	0.919	model1_2dfsA.pdb.gz
10	6irdB	0.66	3.08	0.048	0.930	model1_6irdB.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	0.22	heterocyclic compound binding
GO:0097159	0.22	organic cyclic compound binding
GO:0043167	0.18	ion binding
GO:0005198	0.17	structural molecule activity
GO:0003677	0.17	DNA binding
GO:0004872	0.15	receptor activity
GO:0004871	0.15	signal transducer activity
GO:0046982	0.14	protein heterodimerization activity
GO:0016787	0.13	hydrolase activity
GO:0008270	0.13	zinc ion binding
GO:0005524	0.13	ATP binding
GO:0003779	0.12	actin 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:0044699	0.50	single-organism process
GO:0032502	0.44	developmental process
GO:0065007	0.41	biological regulation
GO:0050789	0.41	regulation of biological process
GO:0048856	0.38	anatomical structure development
GO:0044767	0.36	single-organism developmental 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:0044464	0.96	cell part
GO:0044424	0.85	intracellular part
GO:0043226	0.77	organelle
GO:0043227	0.70	membrane-bounded organelle
GO:0016020	0.68	membrane
GO:0043229	0.67	intracellular organelle
GO:0044446	0.64	intracellular organelle part
GO:0044444	0.61	cytoplasmic part
GO:0044425	0.61	membrane part
GO:0043231	0.60	intracellular membrane-bounded organelle
GO:0031982	0.52	vesicle
GO:0005886	0.51	plasma membrane
GO:0032991	0.50	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	0.060	2q2eB	0.465	3.97	0.048	0.826	5.99.1.3	NA
2	0.060	2ahmE	0.281	2.40	0.025	0.360	2.7.7.48	NA
3	0.060	2h8nA	0.590	2.55	0.044	0.791	3.5.1.98	NA
4	0.060	2dq3A	0.485	3.58	0.036	0.756	6.1.1.11	NA
5	0.060	1z56A	0.552	2.97	0.067	0.849	6.5.1.1	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	0.02	1ic20	0.522	3.17	0.145	0.802	0.71	III	complex1.pdb.gz	17,20,21,25,28,29,32,33,35,36,39,40,42,43,46,49,50,54,57,60,64,67,77,78,85
2	0.01	1zv8C	0.444	1.84	0.043	0.535	1.15	III	complex2.pdb.gz	20,21,25,29,32,33,36,39,40,43,46,47,50,56
3	0.01	1ujw1	0.454	3.10	0.082	0.709	0.56	III	complex3.pdb.gz	36,37,38,39,40,42,43,45,46,47,50

	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.