D-I-TASSER Q8ND90-D1

D-I-TASSER results for Q8ND90-D1

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

Input Sequence in FASTA format

>Q8ND90 (95 residues)
MAMTLLEDWCRGMDVNSQRALLVWGIPVNCDEAEIEETLQAAMPQVSYRMLGRMFWREEN
AKAALLELTGAVDYAAIPREMPGKGGVWKVLFKPP

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MAMTLLEDWCRGMDVNSQRALLVWGIPVNCDEAEIEETLQAAMPQVSYRMLGRMFWREENAKAALLELTGAVDYAAIPREMPGKGGVWKVLFKPP
Prediction	CCHHHHHHHHHHCCCCCCCSSSSSCCCCCCCHHHHHHHHHHCCCCCCSSSSSSSSSCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCSSSSSCCC
Confidence	94679999998718781203677369988998999999972467531798533441135954999973266771228742589998569997089
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MAMTLLEDWCRGMDVNSQRALLVWGIPVNCDEAEIEETLQAAMPQVSYRMLGRMFWREENAKAALLELTGAVDYAAIPREMPGKGGVWKVLFKPP
Prediction	65352044105427244430000121245164730351054114314231233213564613000010255143530255054762203012448
	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

CCHHHHHHHHHHCCCCCCCSSSSSCCCCCCCHHHHHHHHHHCCCCCCSSSSSSSSSCCCCCSSSSSSSCCCCCCCCCCCCCCCCCCCSSSSSCCC
MAMTLLEDWCRGMDVNSQRALLVWGIPVNCDEAEIEETLQAAMPQVSYRMLGRMFWREENAKAALLELTGAVDYAAIPREMPGKGGVWKVLFKPP

2dgxA

0.07

0.06

2.59

1.17

DEthreader

----------GSSGSSGGADVQVSNIDYRLSKELQQLLQEAFARHGKVKSVELSPHT-DYQLKAVVQMENLDAIGAVLHRYKIGSKKILVSLATG

1cvjA2

0.08

0.07

2.88

0.82

SPARKS-K

-------QRDPSLRKSGVGNIFIKNLDKSIDNKALYDTFSAFGNILSCKVVCD---ENGSKGYGFVHFETQEAAERAIEKMNGNDRKVFVGRFKS

3egnA

0.11

3.80

0.53

MapAlign

--RISREEMETLSVFEPNCRIYVKNLAKHVQEKDLKYIFGRYVDRIMFDIR-LMKE-GRMKGQAFIGLPNEKAAAKALNGYVLFGKPMVVQFARS

4pkdB2

0.09

0.08

3.24

0.36

CEthreader

ELKMWDPHNDPNAQGDAFKTLFVARVNYDTTESKLRREFEVY---GPIKRIHMVYSKRSGRGYAFIEYEHERDMHSAADGKKIDGRRVLVDVERG

1b7fA1

0.21

0.17

5.35

0.56

MUSTER

----------------SNTNLIVNYLPQDMTDRELYALFRAIGPINTCRI---MRDYKTGYSYAFVDFTSEMDSQRAIKVLNGRNKRLKVSYARP

6y53b

0.09

0.07

2.83

0.39

HHsearch

--------------IRPNHTIYINNMNDKIKKEELKRSLYALFQFGHVVDI-VALKTMKMRGQAFVIFKELGSSTNALRQLQGYGKPMRIQYAKT

4n0tA3

0.10

0.09

3.48

0.51

FFAS-3D

LERNEVKRLLASRNSELETLICLFPLSDKVSPSLICQFLQEEIHINEKDIRKILLVSDFN--GAIIIFRDSKFAAKMLMILNGQGKVIRS-----

2cq0A

0.11

3.77

0.58

EigenThreader

SSGSSGPNRR----ADDNATIRVTNLSEDTRETDLQELF---RPFGSISRIYLAKDKTTGQSKAFISFHRREDAARAISGFGYDHLILNVEWAKP

6d0yA

0.11

0.09

3.44

0.71

CNFpred

--NEEQEKLLK-----KSCTLYVGNLSFYTTEEQIYELFSKS---GDIKKIIMGLDK-TACGFCFVEYYSRADAENAMRYTRLDDRIIRTDWDAG

1llwA

0.05

2.41

1.17

DEthreader

VMTAIPRLL-AQFPMPGDRLGVGMVFLPQAREVARAYVEEVVRLEKLTVLGWREVPVNSHIEQILVTCPECAEDRRLARSIKLAEFYVCSFSCRK

(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	0.7492

(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	4pkdB2	0.69	2.61	0.087	0.884	model1_4pkdB2.pdb.gz
2	7b0yb	0.69	2.60	0.077	0.874	model1_7b0yb.pdb.gz
3	5uz5A	0.68	2.74	0.098	0.884	model1_5uz5A.pdb.gz
4	2dgxA	0.67	2.39	0.134	0.863	model1_2dgxA.pdb.gz
5	1x4aA	0.67	2.54	0.161	0.863	model1_1x4aA.pdb.gz
6	1h2uX	0.64	3.30	0.076	0.874	model1_1h2uX.pdb.gz
7	1hl6A	0.62	2.72	0.163	0.800	model1_1hl6A.pdb.gz
8	2mzqA	0.62	3.03	0.067	0.842	model1_2mzqA.pdb.gz
9	1p1tA	0.61	2.75	0.110	0.800	model1_1p1tA.pdb.gz
10	2cpdA	0.60	2.73	0.129	0.768	model1_2cpdA.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:0097159	0.51	organic cyclic compound binding
GO:1901363	0.50	heterocyclic compound binding

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	0.77	biological regulation
GO:0050789	0.75	regulation of biological process
GO:0050794	0.74	regulation of cellular process
GO:0050896	0.64	response to stimulus
GO:0043067	0.64	regulation of programmed cell death
GO:0042981	0.63	regulation of apoptotic process
GO:0006950	0.63	response to stress
GO:0048518	0.54	positive regulation of biological process
GO:0048522	0.52	positive regulation of cellular process
GO:0009987	0.52	cellular process
GO:0002376	0.50	immune system 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:0044446	1.00	intracellular organelle part
GO:0043229	1.00	intracellular organelle
GO:0005737	1.00	cytoplasm
GO:0044428	0.81	nuclear part
GO:0005730	0.80	nucleolus

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	0.117	2e5gA	0.545	2.84	0.139	0.768	2.7.7.52	54,67,90
2	0.067	2ko1A	0.527	2.84	0.105	0.758	2.7.6.5	87
3	0.066	3cjkA	0.465	2.96	0.077	0.684	3.6.3.4	NA
4	0.060	5rubA	0.563	3.29	0.067	0.853	4.1.1.39	NA
5	0.060	3efsA	0.573	3.40	0.042	0.905	6.3.4.15	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	3b4d0	0.623	2.16	0.158	0.789	0.77	III	complex1.pdb.gz	28,29,31,32,33,36
2	0.03	2pehA	0.620	2.91	0.155	0.863	0.78	III	complex2.pdb.gz	26,36,40,78,81,82,83,84,85
3	0.03	2j0s2	0.625	2.53	0.139	0.789	0.74	III	complex3.pdb.gz	15,16,20,22,24,49,50,52,62,64,91
4	0.02	1h2v1	0.611	2.60	0.086	0.779	0.97	III	complex4.pdb.gz	29,32,33,34,36,37,39,69,79,81,82,84,85
5	0.02	2kfyA	0.555	3.09	0.122	0.779	0.74	RQA	complex5.pdb.gz	22,24,25,26,27,28,79,80,86,87,88,89,90,91

	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.