D-I-TASSER Q53GD3-D3

D-I-TASSER results for Q53GD3-D3

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

Input Sequence in FASTA format

>Q53GD3 (75 residues)
GPLVLVLILGVLGVLAYGIYYCWEEYRVLRDKGASISQLGFTTNLSAYQSVQETWLAALI
VLAVLEAILLLMLIF

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| GPLVLVLILGVLGVLAYGIYYCWEEYRVLRDKGASISQLGFTTNLSAYQSVQETWLAALIVLAVLEAILLLMLIF
Prediction	CCSSHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCSCCSCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Confidence	934347999999999999999899999997489850001101157887743228999999999999999999979
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| GPLVLVLILGVLGVLAYGIYYCWEEYRVLRDKGASISQLGFTTNLSAYQSVQETWLAALIVLAVLEAILLLMLIF
Prediction	531333333333333331121023204404756433442413431431342441100001332323333333334
	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

                   |                   |                   |

SS
Seq

CCSSHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCSCCSCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
GPLVLVLILGVLGVLAYGIYYCWEEYRVLRDKGASISQLGFTTNLSAYQSVQETWLAALIVLAVLEAILLLMLIF

6kkrA

0.05

2.41

1.33

DEthreader

PEFGGAVGLCFYLGTTFAAAMYILGAIEILLTYIRNLVGTLA--SPVIVIGFFSTCGAGLQSLTGAPRLLQAIAK

6vq6f

0.07

2.80

1.00

SPARKS-K

LCCGPKLAACGIVLSAWGVIMLIMLGIFFNVHSLIEDVPFTEKDQNIYNLYEQVSYNCFIAAGLYLLLGGFSFCQ

6y5rA1

0.05

2.41

1.33

DEthreader

PEFGGAVGLCFYLGTTFAAAMYILGAIEIFLVYIGNLVGTLS--SPVIVIGFFSTCGAGLQSLTGAPRLLQAIAK

5jqzA

0.11

3.85

0.94

SPARKS-K

AIEANSRMLKALIEIAKAIWKALWANSLLLEATSRDTERMRQWAEEARKIYKEAEKIIDRADEIVEEAKKRHD--

3jacA

0.08

3.15

0.87

MapAlign

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG-

3jacA

0.08

3.16

0.74

CEthreader

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

4jkvA2

0.11

3.88

0.60

MUSTER

RYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFY

4aw6A

0.07

2.80

0.55

HHsearch

KRIFGAVLLFSWTVYLWETFLAQRQRRIYKTTTHVPPELQMDSTFEKSRLYQLDKSTFSFWSGLYSETEGTLILL

7lkpA3

0.08

3.12

0.52

FFAS-3D

--TSVDAVVAICVIFSMSFVPASFVLYLIQERVNKSKHLQFISGVSPTTYWVTNFLWDIMNYSVSAGLVVGIFI-

6p6iA1

0.11

3.88

0.45

EigenThreader

GVLVMLDDVKSLHIFVADSTPLYARAIIMPLATIVILFWLDWVAVLLLGSGMAEAMMMLNNLVAQTRLSIQRIYQ

(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	0.7072

(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	1qoyA	0.85	2.28	0.107	1.000	model1_1qoyA.pdb.gz
2	5mtoA	0.83	1.74	0.082	0.933	model1_5mtoA.pdb.gz
3	1fxkB	0.83	1.38	0.116	0.920	model1_1fxkB.pdb.gz
4	6egcA	0.82	2.14	0.082	0.973	model1_6egcA.pdb.gz
5	6djlB	0.81	1.86	0.160	0.933	model1_6djlB.pdb.gz
6	4iloA	0.81	1.59	0.083	0.920	model1_4iloA.pdb.gz
7	3hhmB	0.81	1.76	0.053	0.920	model1_3hhmB.pdb.gz
8	3u0cA	0.80	1.74	0.028	0.920	model1_3u0cA.pdb.gz
9	7jh6A	0.80	1.67	0.122	0.920	model1_7jh6A.pdb.gz
10	3a8pA2	0.80	1.85	0.113	0.920	model1_3a8pA2.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:0005215	0.80	transporter activity
GO:0008324	0.79	cation transmembrane transporter activity
GO:0015220	0.78	choline 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:0065007	0.92	biological regulation
GO:0050789	0.92	regulation of biological process
GO:0050794	0.91	regulation of cellular process
GO:0048522	0.90	positive regulation of cellular process
GO:0008152	0.89	metabolic process
GO:0006810	0.87	transport
GO:0006807	0.87	nitrogen compound metabolic process
GO:0009058	0.85	biosynthetic process
GO:0097164	0.84	ammonium ion metabolic process
GO:0009987	0.79	cellular process
GO:0044699	0.76	single-organism process
GO:0015696	0.73	ammonium transport
GO:0071704	0.72	organic substance metabolic process
GO:0044763	0.70	single-organism cellular process
GO:0044237	0.69	cellular metabolic process
GO:1901576	0.65	organic substance biosynthetic process
GO:0071702	0.65	organic substance transport
GO:0044710	0.65	single-organism metabolic process
GO:0044249	0.64	cellular biosynthetic process
GO:0065008	0.63	regulation of biological quality
GO:0055085	0.62	transmembrane transport
GO:0044711	0.62	single-organism biosynthetic process
GO:0061526	0.61	acetylcholine secretion
GO:0030307	0.61	positive regulation of cell growth
GO:0008292	0.61	acetylcholine biosynthetic process
GO:0006656	0.59	phosphatidylcholine biosynthetic process

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	0.94	cell part
GO:0043227	0.92	membrane-bounded organelle
GO:0070062	0.90	extracellular exosome
GO:0016020	0.83	membrane
GO:0044424	0.69	intracellular part
GO:0005886	0.65	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	0.345	1wu0A	0.601	2.95	0.088	0.867	3.6.3.14	66
2	0.144	1cxzB	0.773	1.79	0.113	0.893	2.7.11.13	29
3	0.069	1a91A	0.603	2.63	0.137	0.880	3.6.3.14	NA
4	0.067	3cxhQ	0.570	2.06	0.067	0.693	1.10.2.2	NA
5	0.066	1vp7B	0.560	2.01	0.048	0.693	3.1.11.6	47,53,57

	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	1cxz1	0.773	1.79	0.113	0.893	1.03	III	complex1.pdb.gz	13,19,20,23,24,26,27,30,31,33,34,52,53,56,59,60,63
2	0.02	1nt20	0.789	2.07	0.067	0.933	0.48	III	complex2.pdb.gz	8,11,14,15,17,18,21,22,25,28,29,32,44,47,48,51,54,55,57,58,61,62,65
3	0.02	1czqA	0.424	1.90	0.068	0.480	1.22	III	complex3.pdb.gz	18,21,24,28,29
4	0.01	2yvcA	0.438	2.57	0.033	0.587	0.40	III	complex4.pdb.gz	28,29,30,59

	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.