D-I-TASSER P63302-D1

D-I-TASSER results for P63302-D1

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

Input Sequence in FASTA format

>P63302 (87 residues)
MALAVRVVYCGAGGYKSKYLQLKKKLEDEFPGRLDICGEGTPQATGFFEVMVAGKLIHSK
KKGDGYVDTESKFLKLVAAIKAALAQG

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MALAVRVVYCGAGGYKSKYLQLKKKLEDEFPGRLDICGEGTPQATGFFEVMVAGKLIHSKKKGDGYVDTESKFLKLVAAIKAALAQG
Prediction	CCCSSSSSSCCCCCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCSSSSSSCCSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHCC
Confidence	982699999599983799999999999983995279997648997089999999999998549998991999999999999997359
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MALAVRVVYCGAGGYKSKYLQLKKKLEDEFPGRLDICGEGTPQATGFFEVMVAGKLIHSKKKGDGYVDTESKFLKLVAAIKAALAQG
Prediction	773404030124132342054026303741574152345345744130203043410112377631253752153025204731678
	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

CCCSSSSSSCCCCCCHHHHHHHHHHHHHHCCCCSSSSSSSCCCCCCSSSSSSCCSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHHCC
MALAVRVVYCGAGGYKSKYLQLKKKLEDEFPGRLDICGEGTPQATGFFEVMVAGKLIHSKKKGDGYVDTESKFLKLVAAIKAALAQG

2npbA

0.85

23.97

1.33

DEthreader

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

2npbA

0.85

23.97

2.92

SPARKS-K

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

3dexH

0.15

0.14

4.62

0.76

MapAlign

PHHRVQIEYCTQCRWLPRAAWLAQELLTTFETELTLALKPGTG--GVFVVRVDDEVVWDRREQGF-P----EPTAVKRLVRDRVA--

2npbA

0.85

23.97

0.67

CEthreader

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

2npbA

0.85

23.97

2.87

MUSTER

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

2npbA

0.85

23.97

2.61

HHsearch

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

2npbA

0.86

0.85

23.95

1.70

FFAS-3D

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQ-

2fa8B

0.16

0.15

4.95

0.62

EigenThreader

TKPRIAIRYCTQCNWLLRAGW-AQEILQTFASDIGVSLIPST--GGLFEITVDGTIIWERKRDGGFPG----PKELKQRIRDLIDPE

2npbA

0.85

23.97

1.59

CNFpred

MALAVRVVYSGACGYKPKYLQLKEKLEHEFPGCLDICGEGTPQVTGFFEVTVAGKLVHSKKRGDGYVDTESKFRKLVTAIKAALAQC

2p0gD

0.17

0.15

4.93

1.33

DEthreader

-KAQIEIYYCRQCNW-LRSAWLSQELLHTFSEEIYVALHPD-TG-GRFEIFCNGVQIWERKQEGGFP----EAKVLKQRVRDLIDP-

(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	0.841

(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	2npbA	0.89	1.38	0.851	1.000	model1_2npbA.pdb.gz
2	2okaA	0.79	1.68	0.185	0.919	model1_2okaA.pdb.gz
3	2fa8B	0.78	1.63	0.162	0.908	model1_2fa8B.pdb.gz
4	2p0gD	0.78	1.57	0.167	0.897	model1_2p0gD.pdb.gz
5	3dexH	0.77	1.62	0.162	0.908	model1_3dexH.pdb.gz
6	2hlsA	0.71	2.58	0.185	0.931	model1_2hlsA.pdb.gz
7	2ljkA	0.70	2.28	0.287	0.919	model1_2ljkA.pdb.gz
8	1a8lA	0.68	2.71	0.100	0.919	model1_1a8lA.pdb.gz
9	2e0qA	0.67	2.62	0.118	0.874	model1_2e0qA.pdb.gz
10	1j08A	0.67	2.70	0.100	0.908	model1_1j08A.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:0003824	0.77	catalytic activity
GO:0016491	0.74	oxidoreductase 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:0009987	0.70	cellular process
GO:0065007	0.65	biological regulation
GO:0050789	0.64	regulation of biological process
GO:0050794	0.62	regulation of cellular process
GO:0008152	0.60	metabolic process
GO:0050896	0.59	response to stimulus
GO:0044699	0.55	single-organism process
GO:0010269	0.54	response to selenium ion
GO:0048522	0.53	positive regulation of cellular process
GO:0051130	0.52	positive regulation of cellular component organization
GO:0048519	0.52	negative regulation of biological process
GO:0042981	0.52	regulation of apoptotic process
GO:0032879	0.52	regulation of localization
GO:2000147	0.51	positive regulation of cell motility
GO:0051489	0.51	regulation of filopodium assembly
GO:0044089	0.51	positive regulation of cellular component biogenesis
GO:0043069	0.51	negative regulation of programmed cell death
GO:0031346	0.51	positive regulation of cell projection organization
GO:0030334	0.51	regulation of cell migration

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:0044444	0.82	cytoplasmic part
GO:0043226	0.65	organelle
GO:0043227	0.64	membrane-bounded organelle
GO:0005737	0.56	cytoplasm

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	0.068	1v98A	0.674	2.53	0.103	0.897	1.8.1.9	NA
2	0.067	1t00A	0.621	2.85	0.078	0.885	1.8.1.8	NA
3	0.067	1dbyA	0.639	2.64	0.118	0.874	1.8.4.10	NA
4	0.066	1v52A	0.633	2.72	0.098	0.897	5.3.4.1	60,67
5	0.066	1nswA	0.618	2.85	0.066	0.874	1.8.1.9	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	0.04	1mdkA	0.626	2.42	0.181	0.828	0.59	III	complex1.pdb.gz	11,12,13,18,40,41,42,59,66
2	0.03	2o8v2	0.645	2.78	0.145	0.874	0.61	III	complex2.pdb.gz	11,12,13,14,40,41,47,48,59,66
3	0.03	3qfaD	0.603	2.72	0.151	0.839	0.69	GOL	complex3.pdb.gz	9,10,11,15,16,19,38
4	0.03	1mq9A	0.585	3.29	0.090	0.874	0.69	MN	complex4.pdb.gz	10,12,45
5	0.03	1x9m1	0.633	2.83	0.122	0.851	0.67	III	complex5.pdb.gz	41,47,57,59,60,66,67,75,78,79,82,83
6	0.02	1xuoA	0.579	3.02	0.099	0.874	0.51	LA1	complex6.pdb.gz	2,22,33,54,56,72

	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.