D-I-TASSER P38606-D3

D-I-TASSER results for P38606-D3

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

Input Sequence in FASTA format

>P38606 (79 residues)
SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDT
SDVVLELEFEGVKEKFTMV

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGVKEKFTMV
Prediction	CCCCSSSSSSCCCCCCCCSSCCCCSSSSSSCCCCSSSSSSCCCCCCSSSSSSSCCCCSSSSSSSSSSSSCCCSSSSSCC
Confidence	9763478776665468819469819999947896577885799962899999369870455799999969918998639
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGVKEKFTMV
Prediction	8674516252355154335045330303043353050300012616330341266370416230030347766462427
	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

CCCCSSSSSSCCCCCCCCSSCCCCSSSSSSCCCCSSSSSSCCCCCCSSSSSSSCCCCSSSSSSSSSSSSCCCSSSSSCC
SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGVKEKFTMV

6wlzA3

1.00

28.00

1.50

DEthreader

SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGVKEKFTMV

7khrA3

0.95

26.63

3.10

SPARKS-K

SRDVKWDFTPCKNLRVGSHITGGDIYGIVNENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGIKEKFSMV

3i4lA

0.41

0.39

11.56

1.11

MapAlign

-RDKKWHFIPK--AKVGDKVVGGDIIGEVPETSIIVHKIMVPPGIEGEIVEIAEEGDYTIEEVIAKVKTPGEIKELKMY

6vq6A

0.89

24.92

0.85

CEthreader

SRDIKWEFIPSKNLRVGSHITGGDIYGIVNENSLIKHKIMLPPRSRGSVTYIAPPGNYDASDVVLELEFEGVKEKLSMV

3j9tA3

0.60

0.59

17.05

1.42

MUSTER

DRTIKWQFTP-GKFQVGDHISGGDIYGSVFENSLISHKILLPPRSRGTITWIAPAGEYTLDEKILEVEFDGKKSDFTLY

7khrA3

0.95

26.63

2.93

HHsearch

SRDVKWDFTPCKNLRVGSHITGGDIYGIVNENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGIKEKFSMV

7khrA3

0.95

26.63

1.65

FFAS-3D

SRDVKWDFTPCKNLRVGSHITGGDIYGIVNENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGIKEKFSMV

6xbwA

0.95

26.63

0.98

EigenThreader

SRDVKWDFTPCKNLRVGSHITGGDIYGIVNENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGIKEKFSMV

3ikjA

0.40

0.39

11.57

1.72

CNFpred

PRDKKWHFIPKA--KVGDKVVGGDIIGEVPETSIIVHKIMVPPGIEGEIVEIAEEGDYTIEEVIAKVKTPGEIKELKMY

6wlzA

1.00

28.00

1.50

DEthreader

SRDIKWDFTPCKNLRVGSHITGGDIYGIVSENSLIKHKIMLPPRNRGTVTYIAPPGNYDTSDVVLELEFEGVKEKFTMV

(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	0.8463

(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	7khrA3	0.98	0.51	0.949	1.000	model1_7khrA3.pdb.gz
2	6wlzA	0.97	0.68	1.000	1.000	model1_6wlzA.pdb.gz
3	3i4lA1	0.92	0.88	0.403	0.975	model1_3i4lA1.pdb.gz
4	3j9tA3	0.88	1.27	0.603	0.987	model1_3j9tA3.pdb.gz
5	5ze9A	0.87	1.08	0.329	0.962	model1_5ze9A.pdb.gz
6	3a5cA	0.86	1.08	0.356	0.924	model1_3a5cA.pdb.gz
7	5bn3A	0.84	0.83	0.310	0.899	model1_5bn3A.pdb.gz
8	4hr7B	0.68	1.66	0.200	0.785	model1_4hr7B.pdb.gz
9	2qj8A	0.67	1.91	0.179	0.797	model1_2qj8A.pdb.gz
10	2dncA	0.66	2.41	0.081	0.835	model1_2dncA.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:0022857	0.72	transmembrane transporter activity
GO:0015075	0.71	ion transmembrane transporter activity
GO:0008324	0.70	cation transmembrane transporter activity
GO:0015078	0.69	hydrogen ion transmembrane transporter activity
GO:0003824	0.56	catalytic activity
GO:0016787	0.50	hydrolase activity

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	0.93	single-organism process
GO:0009987	0.93	cellular process
GO:0044763	0.87	single-organism cellular process
GO:0065007	0.80	biological regulation
GO:0042592	0.76	homeostatic process
GO:0048878	0.75	chemical homeostasis
GO:0019725	0.69	cellular homeostasis
GO:0030004	0.68	cellular monovalent inorganic cation homeostasis
GO:0006810	0.68	transport
GO:0006812	0.51	cation transport

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	1.00	cell part
GO:0016020	0.96	membrane
GO:0044425	0.87	membrane part
GO:0044424	0.79	intracellular part
GO:0044459	0.77	plasma membrane part
GO:0016324	0.71	apical plasma membrane
GO:0044444	0.65	cytoplasmic part

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	0.175	1iyuA	0.666	2.42	0.129	0.848	2.3.1.12	42
2	0.085	2pnrG	0.641	2.35	0.101	0.823	2.3.1.12	16,24
3	0.066	1lacA	0.592	2.72	0.147	0.861	2.3.1.12	NA
4	0.060	2wgqB	0.490	3.90	0.028	0.886	1.4.3.21	28
5	0.060	1z68A	0.495	3.59	0.069	0.861	3.4.21.-	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	0.04	1bdo0	0.681	1.62	0.200	0.785	1.03	III	complex1.pdb.gz	10,16,17,19,48,50,51,53,54,55
2	0.04	1bdoA	0.681	1.62	0.200	0.785	0.45	BTN	complex2.pdb.gz	17,19,20,21,64
3	0.01	1hnz8	0.202	4.08	0.000	0.354	0.40	III	complex3.pdb.gz	15,17,18,25
4	0.01	1hnz6	0.248	4.62	0.040	0.506	0.72	III	complex4.pdb.gz	24,25,26,77
5	0.01	1ibk2	0.400	4.10	0.058	0.747	0.55	III	complex5.pdb.gz	20,21,27

	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.