D-I-TASSER Q99616-D1

D-I-TASSER results for Q99616-D1

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

Input Sequence in FASTA format

>Q99616 (98 residues)
MKVSAVLLCLLLMTAAFNPQGLAQPDALNVPSTCCFTFSSKKISLQRLKSYVITTSRCPQ
KAVIFRTKLGKEICADPKEKWVQNYMKHLGRKAHTLKT

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MKVSAVLLCLLLMTAAFNPQGLAQPDALNVPSTCCFTFSSKKISLQRLKSYVITTSRCPQKAVIFRTKLGKEICADPKEKWVQNYMKHLGRKAHTLKT
Prediction	CCHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCHHHSSSSSSCCCCCCCCSSSSSSCCCCSSSCCCCCHHHHHHHHHHHHHHCCCCC
Confidence	96589999999999998444313666567887664111379888234468897489999757999926997783799818999999999951025799
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MKVSAVLLCLLLMTAAFNPQGLAQPDALNVPSTCCFTFSSKKISLQRLKSYVITTSRCPQKAVIFRTKLGKEICADPKEKWVQNYMKHLGRKAHTLKT
Prediction	53221222132222000113233344345344411242364503352044133446714341001203663502142746104500630574566478
	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

                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCHHHSSSSSSCCCCCCCCSSSSSSCCCCSSSCCCCCHHHHHHHHHHHHHHCCCCC
MKVSAVLLCLLLMTAAFNPQGLAQPDALNVPSTCCFTFSSKKISLQRLKSYVITTSRCPQKAVIFRTKLGKEICADPKEKWVQNYMKHLGRKAHTLKT

1esrA

0.49

0.36

10.38

1.00

DEthreader

-------------------D--VSI-PI--T--CCFNVINRKIPIQRLESYTRITNQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1donA

0.60

0.46

13.16

3.40

SPARKS-K

-----------------------QPDAINAPVTCCYNFTNRKISVQRLASYRRTSSKCPKEAVIFKTIVAKEICADPKQKWVQDSMDHLDKQTQTPKT

1mgsA

0.20

0.12

3.93

0.87

MapAlign

------------------------------LRCQCLQTLQ-GIHPKNIQSVNVKSPHCAQTEVIATLKNGRKACLNPASPIVKKIIEKMLNS------

1mgsA

0.17

0.12

4.03

0.79

CEthreader

------------------------ASVATELRCQCLQTLQ-GIHPKNIQSVNVKSPHCAQTEVIATLKNGRKACLNPASPIVKKIIEKMLNSDKSN--

1esrA

0.51

0.39

11.22

2.40

MUSTER

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRINIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1esrA

0.53

0.40

11.50

1.84

HHsearch

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRTNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1esrA

0.53

0.40

11.50

1.35

FFAS-3D

------------------------PDSVSIPITCCFNVINRKIPIQRLESYTRTNIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1f9pA

0.18

0.14

4.63

0.75

EigenThreader

---------NLAKG--------KEESLDSDLYACMCIKTTSGIHPKNIQSLEVIGTHCNQVEVIATLKDGRKICLDPDAPRIKKIVQKKLA-----GD

1esrA

0.51

0.39

11.23

1.41

CNFpred

-----------------------MPDSVSIPITCCFNVINRKIPIQRLESYTRINIQCPKEAVIFKTQRGKEVCADPKERWVRDSMKHLDQIFQNLKP

1f2lD

0.34

0.23

7.03

1.00

DEthreader

---------------------------KCNI--TC-SKMTSKIPVALLIHYQQNQASCGKRAIILETRQHRLFCADPKEQWVKDAMQHLDRQAAALTR

(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	0.6184

(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	1esrA	0.65	1.70	0.486	0.735	model1_1esrA.pdb.gz
2	1nr4E	0.65	1.03	0.324	0.694	model1_1nr4E.pdb.gz
3	1f2lD	0.62	1.90	0.329	0.714	model1_1f2lD.pdb.gz
4	1donA	0.61	2.12	0.520	0.714	model1_1donA.pdb.gz
5	1eihA	0.60	1.88	0.400	0.704	model1_1eihA.pdb.gz
6	2q8rE	0.59	1.81	0.394	0.673	model1_2q8rE.pdb.gz
7	1rtnA	0.58	1.80	0.284	0.684	model1_1rtnA.pdb.gz
8	2ra4A	0.58	1.31	0.954	0.633	model1_2ra4A.pdb.gz
9	3fpuB	0.58	1.74	0.394	0.653	model1_3fpuB.pdb.gz
10	7jh1A	0.57	1.64	0.460	0.633	model1_7jh1A.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:0042379	1.00	chemokine receptor binding
GO:0008009	0.99	chemokine activity
GO:0048020	0.93	CCR chemokine receptor 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	0.99	regulation of cellular process
GO:0048518	0.98	positive regulation of biological process
GO:0048584	0.97	positive regulation of response to stimulus
GO:0048522	0.97	positive regulation of cellular process
GO:0044763	0.96	single-organism cellular process
GO:0007165	0.96	signal transduction
GO:0007166	0.95	cell surface receptor signaling pathway
GO:0006935	0.95	chemotaxis
GO:0006928	0.95	movement of cell or subcellular component
GO:0060326	0.94	cell chemotaxis
GO:0050896	0.94	response to stimulus
GO:0002376	0.94	immune system process
GO:0080090	0.93	regulation of primary metabolic process
GO:0060255	0.93	regulation of macromolecule metabolic process
GO:0031323	0.93	regulation of cellular metabolic process
GO:0030595	0.93	leukocyte chemotaxis
GO:0023051	0.93	regulation of signaling
GO:0010646	0.93	regulation of cell communication
GO:0010033	0.93	response to organic substance
GO:0006952	0.93	defense response
GO:0097529	0.92	myeloid leukocyte migration
GO:0071310	0.92	cellular response to organic substance
GO:0070374	0.92	positive regulation of ERK1 and ERK2 cascade
GO:0070098	0.92	chemokine-mediated signaling pathway
GO:0007186	0.92	G-protein coupled receptor signaling pathway
GO:0006954	0.92	inflammatory response
GO:0072676	0.91	lymphocyte migration
GO:0030593	0.91	neutrophil chemotaxis
GO:0002548	0.91	monocyte chemotaxis
GO:0048247	0.90	lymphocyte chemotaxis
GO:0071356	0.89	cellular response to tumor necrosis factor
GO:0071347	0.89	cellular response to interleukin-1
GO:0071346	0.89	cellular response to interferon-gamma
GO:0043547	0.89	positive regulation of GTPase activity
GO:0032103	0.80	positive regulation of response to external stimulus
GO:0080134	0.75	regulation of response to stress
GO:0050729	0.74	positive regulation of inflammatory response

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:0005615	0.98	extracellular space
GO:0044464	0.58	cell part

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	1iexA	0.439	4.28	0.037	0.765	3.2.1.58	NA
2	0.060	1fwxA	0.438	4.22	0.042	0.765	1.7.99.6	NA
3	0.060	1y4wA	0.434	4.12	0.094	0.745	3.2.1.80	NA
4	0.060	3f2gB	0.441	4.54	0.087	0.816	4.99.1.2	38
5	0.060	2agsA	0.450	4.58	0.052	0.827	3.2.1.18	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	0.06	1nr40	0.627	1.06	0.333	0.673	1.34	III	complex1.pdb.gz	30,31,32,33,34,35,36,37,38,39,49,52,66,70,72,74
2	0.05	1b3aB	0.613	1.46	0.288	0.673	0.77	SO4	complex2.pdb.gz	65,66,73
3	0.05	1eqt0	0.619	1.48	0.288	0.673	0.73	III	complex3.pdb.gz	32,33,34,35,36,37,64,74
4	0.04	1icw0	0.562	2.18	0.239	0.684	0.56	III	complex4.pdb.gz	78,83,86,89,90,92,93,94

	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.