D-I-TASSER Q8IUF8-D2

D-I-TASSER results for Q8IUF8-D2

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

Input Sequence in FASTA format

>Q8IUF8 (78 residues)
NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQVESTTVATRRLSGFLRTLADRLE
GTKELLSSDMKKDFIMHR

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQVESTTVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHCC
Confidence	986999999993499999998547887189467763677651356789999999999972456542357788886539
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQVESTTVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR
Prediction	854213102331342034305652523542344212437444433540241043015415637534445134423668
	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

CCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCHHHHHCCCCCCHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHCC
NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQVESTTVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR

2di4A

0.15

0.14

4.77

1.17

DEthreader

KEKEKIAIHEAGHALMGLV-SDDDKYNKIAYRMVSMILEIDEEVKRIITEQYEKAKAIVEEYKEPLKAVVKKLE-KE-

4diqA2

0.24

0.23

7.18

2.37

HHsearch

--TWGDFLEAILPLAVQAAMEENVEFRRGLPRDFMDYMGAQHAFMEKVRVLVARLGHFA--PVDAVADQRAKDFIHDS

4diqA2

0.28

0.27

8.24

1.09

FFAS-3D

--TWGDFLEAILPLAVQAAMEENVEFRRGLPRDFMDYMGAQHPRRTAFMEKVRVLVARLGHPVDAVADQRAKDFIHDS

5x9wA4

0.10

0.09

3.35

1.17

DEthreader

--HMADIIDSLRDATLKAAV----GFHPELDRRIQGKVLAQDQALALEKQLFDGVLKNLRTALPQLQKAAKAAAALDV

5cwdA1

0.12

4.08

0.83

SPARKS-K

---TKEDARSTCEKAARKAAESDEEVAKQAAKDCLEVAGMTKEAARSFCEAAARAAAESDEEVAKIAAKACLEVAKQA

4lu4A

0.04

2.03

0.71

MapAlign

KFDAAYLRTIHWCLFGVTRAVGIQRELKKLEQRLTAKNNLFAANAAEVFTALDHAH-PFRKGNGRTQRMFMEKLGQAA

4diqA2

0.26

0.24

7.53

0.56

CEthreader

--TWGDFLEAILPLAVQAAMEENVEFRRGLPRDFMDYMGARTAFMEKVRVLVARLGHFA--PVDAVADQRAKDFIHDS

2xdvA1

1.00

0.99

27.64

0.88

MUSTER

NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQ-ESTTVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR

2xdvA1

1.00

0.99

27.64

1.55

HHsearch

NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQ-ESTTVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR

2xdvA1

0.96

0.95

26.60

0.85

FFAS-3D

NNSWGDFLLDTISGLVFDTAKEDVELRTGIPRQLLLQEST-TVATRRLSGFLRTLADRLEGTKELLSSDMKKDFIMHR

(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	0.826

(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	2xdvA	0.89	1.18	1.000	0.987	model1_2xdvA.pdb.gz
2	4diqA	0.61	3.12	0.253	0.936	model1_4diqA.pdb.gz
3	4cswA	0.52	3.28	0.113	0.808	model1_4cswA.pdb.gz
4	1hbrA	0.48	3.61	0.065	0.756	model1_1hbrA.pdb.gz
5	1vrbD	0.47	3.54	0.122	0.705	model1_1vrbD.pdb.gz
6	3msuA	0.44	4.19	0.000	0.795	model1_3msuA.pdb.gz
7	2aacA	0.41	3.90	0.123	0.667	model1_2aacA.pdb.gz
8	4nubA	0.39	4.04	0.058	0.744	model1_4nubA.pdb.gz
9	1xm8A	0.38	4.37	0.094	0.731	model1_1xm8A.pdb.gz
10	3avrA	0.37	4.27	0.042	0.692	model1_3avrA.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:0016706	1.00	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, 2-oxoglutarate as one donor, and incorporation of one atom each of oxygen into both donors
GO:0005506	1.00	iron ion 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:0050794	1.00	regulation of cellular process
GO:0043687	1.00	post-translational protein modification
GO:0042254	1.00	ribosome biogenesis
GO:0018193	1.00	peptidyl-amino acid modification
GO:0080090	0.95	regulation of primary metabolic process
GO:0060255	0.95	regulation of macromolecule metabolic process
GO:0051171	0.95	regulation of nitrogen compound metabolic process
GO:0031323	0.95	regulation of cellular metabolic process
GO:0009889	0.95	regulation of biosynthetic process
GO:0045892	0.94	negative regulation of transcription, DNA-templated

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:0005634	1.00	nucleus

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	1ygeA	0.469	3.69	0.045	0.756	1.13.11.12	NA
2	0.060	1bifA	0.517	3.88	0.000	0.821	3.1.3.46 2.7.1.105	12
3	0.060	1ud2A	0.514	3.66	0.041	0.821	3.2.1.1	6,69
4	0.060	2vumA	0.519	3.98	0.039	0.923	2.7.7.6	NA
5	0.060	1i39A	0.540	3.42	0.093	0.821	3.1.26.4	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	0.01	2d1eA	0.563	3.70	0.097	0.923	0.13	BLA	complex1.pdb.gz	6,9,14,47,53,55,56
2	0.01	3nb8A	0.557	3.71	0.097	0.923	0.12	BLA	complex2.pdb.gz	6,55,56,59
3	0.01	1nvfB	0.544	3.79	0.091	0.962	0.18	ADP	complex3.pdb.gz	19,20,25,28
4	0.01	3mzsB	0.577	3.04	0.026	0.872	0.11	UUU	complex4.pdb.gz	6,7,10,11,14,18
5	0.01	3n9zA	0.576	2.90	0.026	0.859	0.11	UUU	complex5.pdb.gz	6,7,10,11,14,15,18
6	0.01	1nva0	0.484	4.02	0.081	0.923	0.22	III	complex6.pdb.gz	5,9,12,13,16,49
7	0.01	3na0B	0.576	2.90	0.026	0.859	0.40	III	complex7.pdb.gz	8,12,15,16
8	0.01	3n9zB	0.569	2.87	0.026	0.859	0.12	UUU	complex8.pdb.gz	7,8,11,12,15
9	0.01	1qgxA	0.581	3.68	0.028	0.923	0.12	UUU	complex9.pdb.gz	5,6,12,13
10	0.01	1k9yA	0.588	3.61	0.042	0.923	0.11	AMP	complex10.pdb.gz	5,6,16,70

	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.