D-I-TASSER A9UHW6-D1

D-I-TASSER results for A9UHW6-D1

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

Input Sequence in FASTA format

>A9UHW6 (119 residues)
MGEPSREEYKIQSFDAETQQLLKTALKDPGAVDLEKVANVIVDHSLQDCVFSKEAGRMCY
AIIQAESKQAGQSVFRRGLLNRLQQEYQAREQLRARSLQGWVCYVTFICNIFDYLRVNN

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MGEPSREEYKIQSFDAETQQLLKTALKDPGAVDLEKVANVIVDHSLQDCVFSKEAGRMCYAIIQAESKQAGQSVFRRGLLNRLQQEYQAREQLRARSLQGWVCYVTFICNIFDYLRVNN
Prediction	CCCCCHHHHHHHHCHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
Confidence	99730223325511599999999997377542599999999999972611489999999999999732345226999999999999999999976317899999999999998863279
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MGEPSREEYKIQSFDAETQQLLKTALKDPGAVDLEKVANVIVDHSLQDCVFSKEAGRMCYAIIQAESKQAGQSVFRRGLLNRLQQEYQAREQLRARSLQGWVCYVTFICNIFDYLRVNN
Prediction	87554566451550464035104512645434403400420143025435104400410330054245657654024200530363065365245642630200020013003304458
	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                 100

                   |                   |                   |                   |                   |

SS
Seq

CCCCCHHHHHHHHCHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
MGEPSREEYKIQSFDAETQQLLKTALKDPGAVDLEKVANVIVDHSLQDCVFSKEAGRMCYAIIQAESKQAGQSVFRRGLLNRLQQEYQAREQLRARSLQGWVCYVTFICNIFDYLRVNN

2i2oA

0.62

0.55

15.63

1.17

DEthreader

---------YKIQS-LQLKTALKDPGSV----DLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.75

0.71

20.24

1.95

SPARKS-K

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.75

0.68

19.29

0.95

MapAlign

-------DYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYL----

2i2oA1

0.75

0.71

20.24

0.75

CEthreader

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.75

0.71

20.24

2.05

MUSTER

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.75

0.71

20.24

3.32

HHsearch

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.75

0.71

20.24

2.09

FFAS-3D

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

4iulA

0.21

0.20

6.43

0.83

EigenThreader

ANEKERHDAIFRKFDKLCLELLNVG--VESKLILKGVILLIVDKALEEPKYSSLYAQLCLRLAEDAPNFDQSTTFRRLLISKLQDEFENRTRNVDIAKIKMLGNIKFIGELGKLDLIHE

2i2oA

0.75

0.71

20.24

1.13

CNFpred

------EDYKIQSFDLETQKLLKTALKDPGSVDLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

2i2oA1

0.62

0.55

15.63

1.17

DEthreader

---------YKIQS-LQLKTALKDPGSV----DLEKVSSVIVDQSLKDQVFSREAGRICYTIVQAEAKQTNGSVFRRNLLNRLQQEFKAREETRKRSTQEWVCLVSFICNIFDYLKVNN

(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	0.7934

(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	2i2oA1	0.80	2.33	0.586	0.908	model1_2i2oA1.pdb.gz
2	4iulA	0.75	2.49	0.195	0.933	model1_4iulA.pdb.gz
3	3rk6A	0.75	2.86	0.172	0.975	model1_3rk6A.pdb.gz
4	6b4gA	0.73	3.02	0.068	0.966	model1_6b4gA.pdb.gz
5	2vsxE	0.73	2.90	0.162	0.966	model1_2vsxE.pdb.gz
6	4by6A	0.72	3.12	0.042	0.992	model1_4by6A.pdb.gz
7	6ozuA1	0.70	3.14	0.122	0.958	model1_6ozuA1.pdb.gz
8	6bk8L1	0.69	2.33	0.075	0.874	model1_6bk8L1.pdb.gz
9	5gmkZ1	0.69	2.51	0.087	0.874	model1_5gmkZ1.pdb.gz
10	4c9bB	0.68	2.46	0.097	0.866	model1_4c9bB.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:0008022	0.91	protein C-terminus binding
GO:1901363	0.64	heterocyclic compound binding
GO:0097159	0.64	organic cyclic compound 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	0.91	cellular process
GO:0065007	0.87	biological regulation
GO:0050789	0.87	regulation of biological process
GO:0050794	0.86	regulation of cellular process
GO:0080090	0.83	regulation of primary metabolic process
GO:0031323	0.83	regulation of cellular metabolic process
GO:0010468	0.83	regulation of gene expression
GO:2000112	0.82	regulation of cellular macromolecule biosynthetic process
GO:0051171	0.82	regulation of nitrogen compound metabolic process
GO:0032268	0.82	regulation of cellular protein metabolic process
GO:0010608	0.82	posttranscriptional regulation of gene expression
GO:0008152	0.82	metabolic process
GO:0044237	0.81	cellular metabolic process
GO:0006417	0.81	regulation of translation
GO:0071704	0.79	organic substance metabolic process
GO:0044238	0.78	primary metabolic process
GO:0044260	0.76	cellular macromolecule metabolic process
GO:0034641	0.76	cellular nitrogen compound metabolic process
GO:0006139	0.74	nucleobase-containing compound metabolic process
GO:0016070	0.71	RNA metabolic process
GO:0016071	0.69	mRNA metabolic process
GO:0000956	0.65	nuclear-transcribed mRNA catabolic process
GO:0048522	0.52	positive regulation of cellular process
GO:0051173	0.50	positive regulation of nitrogen compound metabolic process
GO:0031328	0.50	positive regulation of cellular biosynthetic process
GO:0010628	0.50	positive regulation of gene expression
GO:0010557	0.50	positive regulation of macromolecule biosynthetic 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:0005737	0.93	cytoplasm
GO:0044422	0.89	organelle part
GO:0044446	0.88	intracellular organelle part
GO:0044428	0.87	nuclear part
GO:0043229	0.87	intracellular organelle
GO:0043232	0.84	intracellular non-membrane-bounded organelle
GO:0005730	0.83	nucleolus

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	0.066	1ujkB	0.615	3.54	0.064	0.916	3.4.23.46	NA
2	0.060	1p33B	0.591	3.78	0.056	0.891	1.5.1.33 1.1.1.253	NA
3	0.060	1qoxA	0.582	3.58	0.045	0.882	3.2.1.21	NA
4	0.060	2zatD	0.572	3.50	0.109	0.832	1.1.1.184	40
5	0.060	2r0nA	0.599	3.47	0.105	0.908	1.3.99.7	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	0.12	1ivhC	0.625	3.41	0.097	0.924	0.33	FAD	complex1.pdb.gz	55,102,103
2	0.03	3mkhA	0.620	3.44	0.097	0.933	0.31	FAD	complex2.pdb.gz	82,103,104,105,106
3	0.03	1ujkA	0.620	2.92	0.117	0.866	0.37	III	complex3.pdb.gz	48,49,50,56,57,102,109,113
4	0.02	1h2u0	0.651	3.31	0.134	0.908	0.32	III	complex4.pdb.gz	44,55,56,101,102
5	0.02	3sf6A	0.611	3.44	0.106	0.924	0.12	FDA	complex5.pdb.gz	103,106,107,110,113
6	0.02	1jqiA	0.610	3.35	0.089	0.916	0.15	CAA	complex6.pdb.gz	6,100,106,110
7	0.02	3mkhA	0.620	3.44	0.097	0.933	0.14	FAD	complex7.pdb.gz	44,45,54,55,56,106,108,109
8	0.02	2x6iA	0.615	2.86	0.129	0.849	0.17	090	complex8.pdb.gz	56,79,104
9	0.02	2x6fA	0.608	3.04	0.119	0.849	0.23	3MA	complex9.pdb.gz	104,105,108
10	0.02	1jplA	0.622	3.47	0.055	0.916	0.39	III	complex10.pdb.gz	48,56,99,106,109,110,111

	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.