D-I-TASSER P00156-D2

D-I-TASSER results for P00156-D2

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

Input Sequence in FASTA format

>P00156 (106 residues)
LFAYTILRSVPNKLGGVLALLLSILILAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLI
LTWIGGQPVSYPFTIIGQVASVLYFTTILILMPTISLIENKMLKWA

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| LFAYTILRSVPNKLGGVLALLLSILILAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFTTILILMPTISLIENKMLKWA
Prediction	CHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
Confidence	8057777506416768999999999999997542021356652218999999999999999631676688735799899999999999999999999999986459
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| LFAYTILRSVPNKLGGVLALLLSILILAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFTTILILMPTISLIENKMLKWA
Prediction	7421022222333332221133133323321322334444232333213322333333332223143343421132123313333333333333333323332638
	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 DeepPotential. 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

CHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCC
LFAYTILRSVPNKLGGVLALLLSILILAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFTTILILMPTISLIENKMLKWA

6klsB

0.29

0.27

8.34

1.33

DEthreader

LGYYEVFRSIPSKFWGFVAFNALLLLLLLLPFLDFSPLKSARRRPLFFVMFVIFMISSMALTILGTMPPTPQNAKLGLIFAALVFAFFI-SLPIISFIEYGW----

2ibzC2

0.35

10.42

4.00

SPARKS-K

LPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIG

1zrtC2

0.34

0.33

9.89

1.03

MapAlign

LPFYAILRAFDAKFFGVIAMFGAIAVMALAPWLDTSKVRSGAYRPKFRMWFWFLVLDFVVLTWVGAMPTEYPYDWISLIASTYWFAYFLVILPLLGATEKPEP---

1zrtC2

0.34

10.17

0.84

CEthreader

LPFYAILRAFAAKFFGVIAMFGAIAVMALAPWLDTSKVRSGAYRPKFRMWFWFLVLDFVVLTWVGAMPTEYPYDWISLIASTYWFAYFLVILPLLGATEKPEPIPA

3h1jC2

0.70

19.84

2.75

MUSTER

LFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPLSQTLFWLLVANLLILTWIGSQPVEHPFIIIGQMASLSYFTILLILFPTIGTLENKMLNY-

1zrtC2

0.35

10.42

3.54

HHsearch

LPFYAILRAVDAKFFGVIAMFGAIAVMALAPWLDTSKVRSGAYRPKFRMWFWFLVLDFVVLTWVGAMPTEYPYDWISLIASTYWFAYFLVILPLLGATEKPEPIPA

3h1jC2

0.70

19.84

2.30

FFAS-3D

LFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRPLSQTLFWLLVANLLILTWIGSQPVEHPFIIIGQMASLSYFTILLILFPTIGTLENKMLNY-

2ibzC2

0.35

10.42

1.15

EigenThreader

LPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKVLSKFFFFIFVFNFVLLGQIGACHVEVPYVLMGQIATFIYFAYFLIIVPVISTIENVLFYIG

1be3C

0.75

21.11

1.12

CNFpred

LFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPLSQCLFWALVADLLTLTWIGGQPVEHPYITIGQLASVLYFLLILVLMPTAGTIENKLLKW-

7jrgC

0.38

11.17

1.33

DEthreader

FPIYAILRSIPDKSGGVAAIALVFICLLALPFFKSMYVRSSSFRPIYQGIFWLLLADCLLLGWIGCQPVEAPFVTIGQISSFVFFLFFA-ITPILGRVGRGI-PNT

(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	0.979

(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 DeepPotential, 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	3h1jC2	0.98	0.33	0.705	0.991	model1_3h1jC2.pdb.gz
2	8ab6C	0.96	0.90	0.377	0.991	model1_8ab6C.pdb.gz
3	2ibzC	0.96	0.95	0.349	0.991	model1_2ibzC.pdb.gz
4	1zrtC	0.91	1.15	0.330	0.972	model1_1zrtC.pdb.gz
5	7jrgC	0.88	1.60	0.390	0.981	model1_7jrgC.pdb.gz
6	6klsB	0.83	1.52	0.287	0.953	model1_6klsB.pdb.gz
7	8b6jC	0.75	2.54	0.192	0.972	model1_8b6jC.pdb.gz
8	7ytbA	0.64	2.88	0.085	0.915	model1_7ytbA.pdb.gz
9	3ddlA	0.62	3.26	0.107	0.896	model1_3ddlA.pdb.gz
10	3ug9A	0.60	3.36	0.097	0.906	model1_3ug9A.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	0.86	catalytic activity
GO:0016491	0.83	oxidoreductase activity
GO:0022890	0.81	inorganic cation transmembrane transporter activity
GO:0015078	0.80	hydrogen ion transmembrane transporter activity
GO:0008121	0.79	ubiquinol-cytochrome-c reductase activity
GO:0009055	0.68	electron carrier 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	0.97	single-organism process
GO:0008152	0.87	metabolic process
GO:0044710	0.83	single-organism metabolic process
GO:0009987	0.76	cellular process
GO:0055114	0.74	oxidation-reduction process
GO:0044237	0.71	cellular metabolic process
GO:0044763	0.69	single-organism cellular process
GO:0006091	0.63	generation of precursor metabolites and energy
GO:0022904	0.61	respiratory electron transport chain

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	0.98	cytoplasmic part
GO:0043226	0.77	organelle
GO:0043229	0.76	intracellular organelle
GO:0043231	0.75	intracellular membrane-bounded organelle
GO:0044446	0.72	intracellular organelle part
GO:0005739	0.71	mitochondrion
GO:0044429	0.67	mitochondrial part
GO:0032991	0.63	macromolecular complex
GO:0043234	0.62	protein complex
GO:0044425	0.56	membrane part
GO:0098796	0.51	membrane protein complex
GO:1990204	0.50	oxidoreductase complex
GO:0098803	0.50	respiratory chain complex

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	1qleA	0.573	3.86	0.077	0.896	1.9.3.1	NA
2	0.060	1f1oA	0.547	3.90	0.058	0.859	4.3.2.2	NA
3	0.060	1m56A	0.585	3.45	0.059	0.849	1.9.3.1	NA
4	0.060	1jswB	0.526	3.66	0.019	0.849	4.3.1.1	NA
5	0.060	2pfdB	0.530	3.68	0.059	0.755	2.1.2.5 4.3.1.4	3,15,22

	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	0.31	1pp9P	0.984	0.32	0.752	0.991	0.51	HEM	complex1.pdb.gz	20,57,58,61,62,64,80,81,84
2	0.16	3h1jC	0.983	0.33	0.705	0.991	0.52	HEM	complex2.pdb.gz	54,57,61,62,65,66,80,81,84,87
3	0.16	3l74C	0.982	0.36	0.705	0.991	0.51	HEM	complex3.pdb.gz	54,57,58,61,62,65,66,80,81,84,87
4	0.11	2bccC	0.973	0.51	0.705	0.991	0.53	U10	complex4.pdb.gz	17,22,65,81,84,85

	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, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.