D-I-TASSER Q86XE5-D1

D-I-TASSER results for Q86XE5-D1

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

Input Sequence in FASTA format

>Q86XE5 (168 residues)
MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAAGSGCESTQATVEMTVSMAQVGAD
AAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPN
IVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV
Prediction	CSSCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCSSSSSCCCCCHHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCHHHHHHHHHHHHHHCCCCSSSSCCCCCCCCCCCHHHHHHHHCCCCSSSSSSCCCCHHHHHHHHHHHCCCCCSSSSCCHHHHHHHHHHCCCCSC
Confidence	934348802246789999999999999829986199637986199999999999994999999808888899999999999999999808998999528964578999999999975999799982889999999999981899928997675899999981991149
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV
Prediction	540102356244513540251033006406540100000013104300500530371201000000020363413460024004400740701000000112032403350043007153000000013316302400640567402000030120021022213203
	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                 120                 140                 160

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CSSCCCCCHHHHHHHHHHHHHHHHHHHHHCCCCSSSSSCCCCCHHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCHHHHHHHHHHHHHHCCCCSSSSCCCCCCCCCCCHHHHHHHHCCCCSSSSSSCCCCHHHHHHHHHHHCCCCCSSSSCCHHHHHHHHHHCCCCSC
MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV

3s5nA

0.83

0.80

22.66

1.50

DEthreader

--PP-VTTPFEVDYELEVVSRVRQAMPK---NRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV

3fluA

0.24

0.23

7.25

1.47

SPARKS-K

GIVAVGTTGESATLSVEEHTAVIEAVVKHVKRVPVIAGTGANNTVEAIALSQAAEKAGADYTLSVVPYY--NKPSQEGIYQHFKTIAEATSIPMIIYNVPGRTVVSMTNDTILRLAEIPNIVGVKEASGNIGSNIELINRA-PEGFVVLSGDDHTALPFMLCGGHGVI

3si9A

0.28

0.27

8.38

0.68

MapAlign

KAFCNFVEWQIPTLTHEEHKRIIELCVEQAKRVPVVAGAGSNSTSEAVELAKHAEKAGADAVLVVTPYYNR--PNQRGLYTHFSSIAKAISIPIIIYNIPSRSVIDMAVETMRDLCDFKNIIGVKDATGKIERASEQREKC-GKDFVQLSGDDCTALGFNAHGGVGCI

3si9A

0.28

8.54

0.54

CEthreader

GVSPVGTTGESPTLTHEEHKRIIELCVEQVKRVPVVAGAGSNSTSEAVELAKHAEKAGADAVLVVTPYYNR--PNQRGLYTHFSSIAKAISIPIIIYNIPSRSVIDMAVETMRDLCRFKNIIGVKDATGKIERASEQREKC-GKDFVQLSGDDCTALGFNAHGGVGCI

3s5nA

0.82

23.02

1.51

MUSTER

GFVVQGSNGEFPFLTSSERLEVVSRVRQAPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV

4xkyA

0.25

0.24

7.55

1.43

HHsearch

VLG---TTGESQSLSYKLRMEMIKNTCRAKGRLPVLVCISDTSIVESVNLACLAADHGADAVVSAPPYYFA--TGQPELIEFYEHLLPQLPLPLFLYNMPTHTKVNFAPATIQRIAENPGVIGFKDSSANTVYFQSVMYAM-KPDFSMLVGPEEIMAESVLLGAHGGV

1xl9A1

0.40

0.31

9.12

1.88

FFAS-3D

------------------------------------AGTGSNNTHASIDLTKKATEVGVDAVMLVAPYYNK--PSQEGMYQHFKAIAESTPLPVMLYNVPGRSIVQISVDTVVRLSEIENIVAIKDAGGDVLTMTEIIEKT-ADDFAVYSGDDGLTLPAMAVGAKGIV

4xkyA

0.24

7.42

0.52

EigenThreader

GLQRLIEHLIAGGLSYKLRMEMIKNTCRIAKGRLVLVCISDTSIVESVNLACLAADHGADAVVSAPPYYFATG--QPELIEFYEHLLPQLPLPLFLYNMPTHTKVNFAPATIQRIAENPGVIGFKDSSANTVYFQSVMYAMKDPDFSMLVGPEEIMAESVLLGAHGGV

3s5nA

0.86

0.81

22.80

1.76

CNFpred

---------EFPFLTSSERLEVVSRVRQAPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGV

3noeA

0.31

0.29

8.83

1.33

DEthreader

--VALVTPFDRLDWEIQVVRRVVDQVKG---RIPVIAGTGANSTREAVALTEAAKSGGADACLLVTPYYNK--PTQEGMYQHFRHIAEAVAIPQILYNVPGRTSCDMLPETVERLSKVPNIIGIKEATGDLQRAKEVIERVGK-DFLVYSGDDATAVELMLLGGKGNI

(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	0.8749

(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	3s5nA	0.97	0.84	0.815	1.000	model1_3s5nA.pdb.gz
2	6mqhA	0.96	0.76	0.279	0.982	model1_6mqhA.pdb.gz
3	3fluA	0.96	0.79	0.230	0.982	model1_3fluA.pdb.gz
4	3noeA	0.96	0.83	0.273	0.982	model1_3noeA.pdb.gz
5	1xl9A	0.96	0.83	0.333	0.982	model1_1xl9A.pdb.gz
6	3pudA	0.96	0.84	0.327	0.982	model1_3pudA.pdb.gz
7	3si9A	0.95	0.92	0.285	0.982	model1_3si9A.pdb.gz
8	3daqA	0.95	1.10	0.253	0.988	model1_3daqA.pdb.gz
9	6t3tB	0.95	0.95	0.297	0.982	model1_6t3tB.pdb.gz
10	2rfgB	0.95	0.94	0.267	0.982	model1_2rfgB.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	0.94	catalytic activity
GO:0016829	0.93	lyase activity
GO:0016830	0.71	carbon-carbon lyase activity
GO:0016833	0.58	oxo-acid-lyase 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:0008152	1.00	metabolic process
GO:0071704	0.98	organic substance metabolic process
GO:0044237	0.98	cellular metabolic process
GO:0044281	0.97	small molecule metabolic process
GO:0019752	0.94	carboxylic acid metabolic process
GO:1901575	0.74	organic substance catabolic process
GO:0044282	0.73	small molecule catabolic process
GO:0044248	0.70	cellular catabolic process
GO:0046395	0.69	carboxylic acid catabolic process
GO:0044249	0.67	cellular biosynthetic process
GO:0043648	0.64	dicarboxylic acid metabolic process
GO:0006807	0.64	nitrogen compound metabolic process
GO:0046394	0.63	carboxylic acid biosynthetic process
GO:1901605	0.62	alpha-amino acid metabolic process
GO:0032787	0.61	monocarboxylic acid metabolic process
GO:0072329	0.57	monocarboxylic acid catabolic process
GO:0044238	0.54	primary metabolic 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:0044424	1.00	intracellular part
GO:0044444	0.82	cytoplasmic part
GO:0043231	0.62	intracellular membrane-bounded organelle
GO:0005739	0.57	mitochondrion

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	0.198	1tqxA	0.726	2.44	0.104	0.857	5.1.3.1	NA
2	0.126	1j2wA	0.742	2.85	0.118	0.917	4.1.2.4	NA
3	0.111	1mzhA	0.740	2.76	0.155	0.911	4.1.2.4	NA
4	0.098	3ng3A	0.743	3.00	0.130	0.917	4.1.2.4	128
5	0.084	1vcvA	0.740	2.81	0.124	0.917	4.1.2.4	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	0.66	3uqnB	0.957	0.82	0.327	0.982	0.92	OXM	complex1.pdb.gz	3,7,8,63,97,125
2	0.50	3u8gA	0.958	0.81	0.327	0.982	1.09	OXL	complex2.pdb.gz	2,5,6,63,97,125
3	0.50	3rk8A	0.959	0.80	0.327	0.982	1.06	PYR	complex3.pdb.gz	97,99,102,125,151
4	0.47	3nevA	0.932	1.22	0.301	0.988	1.04	RSH	complex4.pdb.gz	3,6,7,8,97,99,125,127,151,168
5	0.42	1hl2A	0.909	1.36	0.274	0.976	0.91	3PY	complex5.pdb.gz	97,125,127
6	0.07	3puoB	0.959	0.79	0.273	0.982	1.14	LYS	complex6.pdb.gz	11,12,14,16,46,50

	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.