D-I-TASSER P25101-D1

D-I-TASSER results for P25101-D1

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

Input Sequence in FASTA format

>P25101 (52 residues)
METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTH

Predicted Secondary Structure

Sequence	20 40 \| \| METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTH
Prediction	CCHHHHHHHHHHHHHCCSCCCCHHHHHCCCCCCHHHCCCCCCCCCCCCSSCC
Confidence	9024789999999963111589344202556531106667998532012259
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 \| \| METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTH
Prediction	6422233333322122212344464244414442542352444435234458
	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

                   |                   |

SS
Seq

CCHHHHHHHHHHHHHCCSCCCCHHHHHCCCCCCHHHCCCCCCCCCCCCSSCC
METLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTH

5a1sA

0.13

0.12

4.02

1.17

DEthreader

YIPTILAGIVGASLFGIVIGLG-IPVDRIMMLYVP-IMLNAV-VA-VVAA-I

3t33A

0.08

3.08

0.61

CEthreader

SSERMRSVVEEIFRAGRQLGNKGTCPLMYEWHGKRYWGAAHGLAGIMNVLMH

1rhzB

0.04

1.98

0.52

EigenThreader

FIEECRRVWKPTKDEYLAVAKV--TALGISLLGIIGYIIHVPATYIKGILK-

6c6lO

0.15

0.12

3.87

0.30

FFAS-3D

KAWCCTVLSAFLSVIAHLFNTNHESFVGSINDPEDGPAV-------------

3qyfA2

0.13

4.63

0.76

SPARKS-K

IRPKYLDWLIRFAISGYTLSERAEELGIPVRLLEAKLVERKGEDAYRLKDWV

3m1cA

0.24

0.10

3.00

0.54

CNFpred

RPSLFWRLAGLLASSGFAFVN-------------------------------

6d9zF

0.08

3.04

1.17

DEthreader

PLWLLFGVWMMAVQYIDYPADNHKLGWEMLAWLRSK-R-WACGFGGITYLVL

4atyA1

0.04

2.04

0.95

MapAlign

VAAAAGTATLAYVSAALRAARAGQVDAVIACVLFSSVGHGSGFDIAGTLLAD

2l14B

0.19

0.15

4.98

0.61

MUSTER

QET---FSDLWKLL------PENNVLSPLPSQAMDDLMLSPDDIEQWFTEDP

4q8hA

0.21

6.71

0.40

HHsearch

CEIDHIRPRTALARISIIRGEGEDDYVVNTNHIEDYLTRYSGILPGDLDPTK

(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	0.5727

(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	5ehkA2	0.64	2.38	0.080	0.904	model1_5ehkA2.pdb.gz
2	2y8dA	0.64	2.63	0.019	0.904	model1_2y8dA.pdb.gz
3	5cwcA	0.64	2.24	0.077	0.827	model1_5cwcA.pdb.gz
4	2wauA	0.64	2.62	0.019	0.904	model1_2wauA.pdb.gz
5	2xu0A1	0.61	2.88	0.115	0.904	model1_2xu0A1.pdb.gz
6	5cwbA	0.55	3.16	0.059	0.923	model1_5cwbA.pdb.gz
7	2yk0A	0.54	2.93	0.038	0.865	model1_2yk0A.pdb.gz
8	3ee4A	0.52	2.23	0.063	0.788	model1_3ee4A.pdb.gz
9	1zrlA3	0.50	3.36	0.020	0.846	model1_1zrlA3.pdb.gz
10	3rrcA	0.49	2.57	0.061	0.750	model1_3rrcA.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:0004962	1.00	endothelin receptor activity
GO:0003824	0.75	catalytic 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:0071702	1.00	organic substance transport
GO:0044765	1.00	single-organism transport
GO:0065007	0.87	biological regulation
GO:0050789	0.85	regulation of biological process
GO:0050794	0.84	regulation of cellular process
GO:0009987	0.81	cellular process
GO:0007165	0.79	signal transduction
GO:0044763	0.78	single-organism cellular process
GO:0015758	0.78	glucose transport
GO:0080090	0.77	regulation of primary metabolic process
GO:0032501	0.77	multicellular organismal process
GO:0031323	0.77	regulation of cellular metabolic process
GO:0007186	0.77	G-protein coupled receptor signaling pathway
GO:0065008	0.76	regulation of biological quality
GO:0019220	0.76	regulation of phosphate metabolic process
GO:0003008	0.76	system process
GO:0042310	0.75	vasoconstriction
GO:0048518	0.60	positive regulation of biological process
GO:0048522	0.58	positive regulation of cellular process
GO:0031325	0.57	positive regulation of cellular metabolic process
GO:0045937	0.56	positive regulation of phosphate metabolic process
GO:0051171	0.55	regulation of nitrogen compound metabolic process
GO:0048878	0.55	chemical homeostasis
GO:0044707	0.55	single-multicellular organism process
GO:0031326	0.55	regulation of cellular biosynthetic process
GO:0019219	0.54	regulation of nucleobase-containing compound metabolic process
GO:0008283	0.54	cell proliferation
GO:0007204	0.54	positive regulation of cytosolic calcium ion concentration
GO:0030817	0.53	regulation of cAMP biosynthetic process
GO:0014824	0.53	artery smooth muscle contraction
GO:0007585	0.53	respiratory gaseous exchange

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:0044459	1.00	plasma membrane part
GO:0016020	1.00	membrane
GO:0005886	0.68	plasma membrane
GO:0016021	0.63	integral component of membrane
GO:0044424	0.62	intracellular part
GO:0005887	0.61	integral component of plasma membrane

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	3e7oA	0.509	3.19	0.021	0.865	2.7.11.24	NA
2	0.060	2h96A	0.614	2.48	0.060	0.904	2.7.11.24	NA
3	0.060	2owmA	0.605	2.41	0.019	0.827	3.6.4.4	NA
4	0.060	2zbkA	0.551	2.60	0.111	0.865	5.99.1.3	NA
5	0.060	1w07B	0.584	2.21	0.067	0.808	1.3.3.6	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	0.01	1pmvA	0.618	2.48	0.060	0.904	0.22	537	complex1.pdb.gz	8,9,10,14,15,16,43
2	0.01	2w2hA	0.599	2.91	0.080	0.942	0.13	III	complex2.pdb.gz	13,15,17,18,19,30,42
3	0.01	2h96B	0.482	3.18	0.000	0.885	0.23	893	complex3.pdb.gz	11,15,16,31
4	0.01	2zduA	0.504	3.25	0.021	0.865	0.16	446	complex4.pdb.gz	13,34,35,36,41
5	0.01	2g01B	0.470	3.23	0.000	0.885	0.12	73Q	complex5.pdb.gz	8,14,15,43
6	0.01	2xs0A	0.494	3.25	0.021	0.865	0.21	ANP	complex6.pdb.gz	16,17,18,35
7	0.01	3oxiA	0.509	3.21	0.021	0.865	0.17	III	complex7.pdb.gz	15,18,29,32
8	0.01	2owmA	0.605	2.41	0.019	0.827	0.13	ADP	complex8.pdb.gz	31,34,37
9	0.01	3fv8A	0.599	2.56	0.060	0.904	0.15	JK3	complex9.pdb.gz	16,41,45
10	0.01	3o2mA	0.484	3.21	0.021	0.865	0.23	46A	complex10.pdb.gz	28,41,43,44

	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.