D-I-TASSER P78383-D2

D-I-TASSER results for P78383-D2

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

Input Sequence in FASTA format

>P78383 (111 residues)
NYPTQVLGKSCKPIPVMLLGVTLLKKKYPLAKYLCVLLIVAGVALFMYKPKKVGPLTCSI
ITTTRKFFTILASVILFANPISPMQWVGTVLVFLGLGLDAKFGKGAKKTSH

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| NYPTQVLGKSCKPIPVMLLGVTLLKKKYPLAKYLCVLLIVAGVALFMYKPKKVGPLTCSIITTTRKFFTILASVILFANPISPMQWVGTVLVFLGLGLDAKFGKGAKKTSH
Prediction	CCCSSSHHHCCCCSCSHHHHHHHHCSSCCHHHHHHHHHHHHHHHHHHHSCCCCCCCSSSSSSSHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCC
Confidence	986110023385501023345422213428999999999999998510145567632334330689999999999948988623686345434899999997102132489
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| NYPTQVLGKSCKPIPVMLLGVTLLKKKYPLAKYLCVLLIVAGVALFMYKPKKVGPLTCSIITTTRKFFTILASVILFANPISPMQWVGTVLVFLGLGLDAKFGKGAKKTSH
Prediction	834232114204331133122233443333130200001331221012235634433333333333333223132321243333113102201321121012433655688
	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

CCCSSSHHHCCCCSCSHHHHHHHHCSSCCHHHHHHHHHHHHHHHHHHHSCCCCCCCSSSSSSSHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCC
NYPTQVLGKSCKPIPVMLLGVTLLKKKYPLAKYLCVLLIVAGVALFMYKPKKVGPLTCSIITTTRKFFTILASVILFANPISPMQWVGTVLVFLGLGLDAKFGKGAKKTSH

5ogeA2

0.10

0.09

3.33

1.17

DEthreader

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWGDQ------GALNKLPIALSGLIFF--DA-P-RNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

5ogeA2

0.16

0.15

5.11

2.24

SPARKS-K

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWGDQS--STTYSMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

6oh2A

0.20

0.18

5.78

0.89

MapAlign

-AAVYQVTYQLKIPCTALCTVLMLNRTLSKLQWISVFMLCGGVTLVQWKVKYTDNIMKGFSAAAAIVLSTIASVLLFGLQITLSFALGALLVCVSIYLYGLPR--------

6oh2A

0.19

0.18

5.79

0.77

CEthreader

DAAVYQVTYQLKIPCTALCTVLMLNRTLSKLQWISVFMLCGGVTLVQWKPAVTDNIMKGFSAAAAIVLSTIASVLLFGLQITLSFALGALLVCVSIYLYGLPR--------

5ogeA2

0.16

0.15

5.11

1.75

MUSTER

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWGDQ--SSTTYSMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

5ogeA2

0.16

0.15

5.11

2.76

HHsearch

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWGDQ--SSTTYSMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

5ogeA2

0.16

0.15

5.11

1.36

FFAS-3D

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVAT--WGDQSSTTYSMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

5ogeA2

0.16

0.15

5.11

0.73

EigenThreader

AVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWGDQS--STTYSMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

3rkoB

0.07

2.91

0.86

CNFpred

PTPVSALIHAATMVTAGVYLIARTHGL-HLVGIVGAVTLLLAGFAALVQT---DIKRVLAYSTMSQIGYMFLALGVQAWDAAIFHLMTHAFFKALLFLASGSVILACHHEQ

5ogeA

0.15

0.14

4.83

1.17

DEthreader

LVPIYTIFKNLTIILIAYGEVLFFGGSVTSMELSSFLLMVLSSVVATWDQ----NS--SMVGALNKLPIALSGLIFFDAPRNFLSILSIFIGFLSGIIYAVAKQKKQQAQ-

(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	0.7892

(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	5ogeA	0.84	1.94	0.155	0.964	model1_5ogeA.pdb.gz
2	6oh2A	0.79	1.97	0.194	0.901	model1_6oh2A.pdb.gz
3	6ukjA	0.76	2.72	0.145	0.982	model1_6ukjA.pdb.gz
4	6i1rA	0.75	2.22	0.147	0.901	model1_6i1rA.pdb.gz
5	5i20A	0.69	3.11	0.120	0.946	model1_5i20A.pdb.gz
6	1r0dA	0.66	2.89	0.019	0.919	model1_1r0dA.pdb.gz
7	6r9tA	0.66	3.28	0.075	0.955	model1_6r9tA.pdb.gz
8	3ge8B	0.63	3.37	0.058	0.937	model1_3ge8B.pdb.gz
9	3bvlF	0.63	3.80	0.055	0.982	model1_3bvlF.pdb.gz
10	2mgyA	0.63	3.36	0.030	0.910	model1_2mgyA.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:1901505	0.99	carbohydrate derivative transporter activity
GO:0015932	0.99	nucleobase-containing compound transmembrane transporter activity
GO:0015165	0.57	pyrimidine nucleotide-sugar transmembrane transporter 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	0.98	single-organism process
GO:0006810	0.98	transport
GO:0044765	0.96	single-organism transport
GO:0071702	0.95	organic substance transport
GO:1901264	0.92	carbohydrate derivative transport
GO:0015931	0.92	nucleobase-containing compound transport
GO:0055085	0.88	transmembrane transport
GO:0015780	0.87	nucleotide-sugar transport
GO:0015781	0.86	pyrimidine nucleotide-sugar transport
GO:0090481	0.83	pyrimidine nucleotide-sugar transmembrane transport
GO:0034219	0.70	carbohydrate transmembrane transport
GO:0072334	0.66	UDP-galactose transmembrane 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:0044444	1.00	cytoplasmic part
GO:0030176	0.99	integral component of endoplasmic reticulum membrane
GO:0030173	0.99	integral component of Golgi 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	1otwA	0.564	4.17	0.093	0.973	1.3.3.11	NA
2	0.060	2rccA	0.561	3.92	0.038	0.937	1.17.4.1	NA
3	0.060	1h0nA	0.582	3.69	0.038	0.946	1.17.4.1	NA
4	0.060	1smsA	0.560	3.99	0.010	0.937	1.17.4.1	NA
5	0.060	3b8eC	0.515	3.63	0.098	0.802	3.6.3.9	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	0.03	1z4aA	0.625	3.80	0.083	0.973	0.78	LFA	complex1.pdb.gz	35,38,39,43,89,93,96
2	0.03	1z4aG	0.619	3.94	0.073	0.991	0.64	LFA	complex2.pdb.gz	45,46,85,88,91
3	0.02	3fvbB	0.610	3.86	0.055	0.973	0.78	HEM	complex3.pdb.gz	36,39,40,43,89,96,97
4	0.02	1z4aC	0.625	3.88	0.082	0.982	0.98	LFA	complex4.pdb.gz	7,10,14,41,44,48
5	0.02	3f36A	0.608	3.95	0.045	0.973	0.65	IP0	complex5.pdb.gz	39,42,43,89

	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.