D-I-TASSER Q96RT8-D3

D-I-TASSER results for Q96RT8-D3

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

Input Sequence in FASTA format

>Q96RT8 (127 residues)
THSCLRSVLEQIAAYGQVVFRLQEFIDEVMGHSSESMLPGSGSVPKKSTEAPFRTYQAFM
WALYKYFISFKEELAEIEKCIINNDTTITLAIVVDKLAPRLSQLKVLHKVFSTGVAEVPP
DTRNVVR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| THSCLRSVLEQIAAYGQVVFRLQEFIDEVMGHSSESMLPGSGSVPKKSTEAPFRTYQAFMWALYKYFISFKEELAEIEKCIINNDTTITLAIVVDKLAPRLSQLKVLHKVFSTGVAEVPPDTRNVVR
Prediction	CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCSHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCC
Confidence	8169999999999999999999999999962676667788888764235787432999999999999999999999999999557742189999999999999999999999326789999887789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| THSCLRSVLEQIAAYGQVVFRLQEFIDEVMGHSSESMLPGSGSVPKKSTEAPFRTYQAFMWALYKYFISFKEELAEIEKCIINNDTTITLAIVVDKLAPRLSQLKVLHKVFSTGVAEVPPDTRNVVR
Prediction	7552043004400521410240351144034344534357745455544653332241013002410450353025024400557431101202530463054042014014422462457455438
	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

                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCSHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCC
THSCLRSVLEQIAAYGQVVFRLQEFIDEVMGHSSESMLPGSGSVPKKSTEAPFRTYQAFMWALYKYFISFKEELAEIEKCIINNDTTITLAIVVDKLAPRLSQLKVLHKVFSTGVAEVPPDTRNVVR

5lm1A

0.07

0.06

2.61

1.17

DEthreader

LVQSMQVLSGVFTDVEASLKDIRDLLEEDELLEQKFQE--------AVG-I-SITSKAELAEVRREWAKYMEVHEKASFTNELAADLKKSQEGRDFYADLESKVAALLERTQSTCQARARQQLL-R-

6v69J

1.00

0.80

22.27

1.52

HHsearch

THSCLRSVLEQIAAYGQVVFRLQEFIDEVMG--------------------PFRTYQAFMWALYKYFISFKEELAEIEKCIIN--TTITLAIVVDKLAPRLSQLKVLHKVFSTGVAE----TRNVVR

3ripA1

0.18

0.13

4.37

1.04

FFAS-3D

LHPSETSVLNRLCRLGTDYIRFTEFIEQ----------------YTGHGGLHGIYLRAFCTGLDSVLQPYRQALLDLEQEFLGDPH-LSISHVNYFLDQFQLLFPSVMVVVEQ--------------

5flzA

0.07

0.06

2.61

1.17

DEthreader

ISRTCMIKYQIILRYQLVLQYHSRLLDETWMDLNK------T---PSWKVRTRVLHAKMNHFIKTIMEYFNQNIDKEVYSLEKCANEGGLTNIMTNRCLS-DLIPLQLQIFDIVYKFCFIMALIL--

3ripA

0.16

0.14

4.69

0.86

SPARKS-K

LHPSETSVLNRLCRLGTDYIRFTEFIEQYTG----------------HGGLHGIYLRAFCTGLDSVLQPYRQALLDLEQEFLGDPH-LSISHVNYFLDQFQLLFPSVMVVVEQIKSQKIHGCQILET

6cq0A

0.07

2.91

0.71

MapAlign

-IVLRDVVGGDASMAKAITGVVCYACRIASQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSE

5lm1A1

0.10

0.08

2.95

0.51

CEthreader

SEEKAKLLREMMAKIEDKNEVLDQFMDSMQLALSPE------------DKAVLQNLKRILAKVQEMRDQRVSLEQQLRELIQKEEQLKKYDQLKVYLEQNLAAQDRVLCALTEANVQ----------

6v69J

0.98

0.78

21.84

0.75

MUSTER

THSCLRSVLEQIAAYGQVVFRLQEFIDEVMG--------------------PFRTYQAFMWALYKYFISFKEELAEIEKCIIN--TTITLAIVVDKLAPRLSQLKVLHKVFSTGV----AETRNVVR

5flzB

0.08

0.06

2.50

1.32

HHsearch

IPNFESGLLHLIFEAGLLYQSLGYKVEKFRM------------------LNISPMKKALIIEISEELQNYTAFVNNLVSSG----TVVSLKSLYREIYENIIRLRIYCRFTEHLEEL---SGDTFLI

5flzA1

0.12

0.09

3.09

0.91

FFAS-3D

MDPSFKTFSRRIVRYGKQYMILTRAYEKW------------------SDTSFGMVLQRFAYEIRRFLEDVKTLVERLERDFNKVPN-FSIRELEQIINEVNKQMELLYNIYEEI-------------

(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	0.7294

(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	6v6bB	0.72	3.34	0.071	0.969	model1_6v6bB.pdb.gz
2	5lm1A2	0.70	2.71	0.068	0.890	model1_5lm1A2.pdb.gz
3	4iw0A3	0.70	3.01	0.060	0.905	model1_4iw0A3.pdb.gz
4	3qweA	0.69	3.15	0.073	0.898	model1_3qweA.pdb.gz
5	2d4cB	0.68	3.40	0.071	0.945	model1_2d4cB.pdb.gz
6	7anzD	0.68	3.39	0.063	0.945	model1_7anzD.pdb.gz
7	6sz9D	0.68	3.25	0.110	0.929	model1_6sz9D.pdb.gz
8	6v6bC	0.68	3.23	0.111	0.921	model1_6v6bC.pdb.gz
9	3h3xR	0.68	3.23	0.081	0.898	model1_3h3xR.pdb.gz
10	6cq0A	0.67	3.42	0.079	0.921	model1_6cq0A.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:0008017	1.00	microtubule binding
GO:0051011	0.94	microtubule minus-end binding
GO:0043015	0.94	gamma-tubulin binding
GO:0005200	0.94	structural constituent of cytoskeleton

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:0007020	1.00	microtubule nucleation
GO:0022402	0.95	cell cycle process
GO:0090307	0.94	mitotic spindle assembly
GO:0051415	0.94	interphase microtubule nucleation by interphase microtubule organizing center
GO:0051298	0.94	centrosome duplication
GO:0031122	0.94	cytoplasmic microtubule organization
GO:0007126	0.94	meiotic nuclear division

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:0008274	1.00	gamma-tubulin ring complex
GO:0043229	0.96	intracellular organelle
GO:0043232	0.95	intracellular non-membrane-bounded organelle
GO:0005816	0.94	spindle pole body
GO:0005813	0.94	centrosome
GO:0000923	0.94	equatorial microtubule organizing center

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	1yfmA	0.615	3.69	0.101	0.905	4.2.1.2	NA
2	0.060	1bucB	0.613	3.02	0.062	0.850	1.3.99.2	NA
3	0.060	2ebaA	0.617	3.27	0.060	0.858	1.3.99.7	NA
4	0.060	2frvD	0.616	3.50	0.058	0.874	1.12.2.1	NA
5	0.060	1jswB	0.630	3.58	0.050	0.913	4.3.1.1	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	0.02	3p4tB	0.643	3.22	0.077	0.874	0.23	FAO	complex1.pdb.gz	109,111,112
2	0.02	1xly1	0.628	2.89	0.100	0.811	0.28	III	complex2.pdb.gz	9,10,14,15,17,21,24,27,28,31,35,38,39,41
3	0.01	2wbiA	0.611	3.28	0.042	0.858	0.17	FAD	complex3.pdb.gz	109,110,113
4	0.01	3u33B	0.642	3.12	0.034	0.874	0.12	FAD	complex4.pdb.gz	106,108,110

	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.