D-I-TASSER Q9UNK9-D3

D-I-TASSER results for Q9UNK9-D3

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

Input Sequence in FASTA format

>Q9UNK9 (118 residues)
LQYHGMPAWKVSGQEDFSHQLYQRKLQAPLWPSSLGITDCCQYVTSCHPKRSERRKYGRD
FLLRFRFCSIACQRPVGLVLMEGVTDTKPERPAGWAESVLEEDASELEPAFSRTVGTI

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| LQYHGMPAWKVSGQEDFSHQLYQRKLQAPLWPSSLGITDCCQYVTSCHPKRSERRKYGRDFLLRFRFCSIACQRPVGLVLMEGVTDTKPERPAGWAESVLEEDASELEPAFSRTVGTI
Prediction	CCCCCCCCSSSCCCCCCCCCCCCCSCCCCCCCCCCCCCCCSSSSSSCCCHHHCCCCCCHHHHHHHSCCCHHHCCCCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Confidence	9646730124405321455456640368778765676664257630241121332124677434203503314898628834755799999876665568889988775456677879
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| LQYHGMPAWKVSGQEDFSHQLYQRKLQAPLWPSSLGITDCCQYVTSCHPKRSERRKYGRDFLLRFRFCSIACQRPVGLVLMEGVTDTKPERPAGWAESVLEEDASELEPAFSRTVGTI
Prediction	7627424324133445244644452031212163132354042345355465744423341003132161116423413314213554475244145413767466243314534557
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCSSSCCCCCCCCCCCCCSCCCCCCCCCCCCCCCSSSSSSCCCHHHCCCCCCHHHHHHHSCCCHHHCCCCCSSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
LQYHGMPAWKVSGQEDFSHQLYQRKLQAPLWPSSLGITDCCQYVTSCHPKRSERRKYGRDFLLRFRFCSIACQRPVGLVLMEGVTDTKPERPAGWAESVLEEDASELEPAFSRTVGTI

3ej6A1

0.03

1.92

0.54

CEthreader

GIFTSYGDWNITAASFLGAKDKQTPVFVRFSTVAGSRGSAGFATRFYTDEGNFDIVGNNIPVFFIQDAIRKPSPDNEVPQAATAHDSAWDFFSSQPSALHTLFWAMSGNGIPRSYRHM

3r9mA

0.04

2.14

0.50

EigenThreader

KIAAGIFKHLKESHLIEAYVIQCQAEAQEVTIARAIAALAYETANFYQKADHTLSFYTAYAYCYHGETLLASDKCGEAIRSLQEAEKLYAKAEALCKEYGETKGPGPTVKPSGHLFFR

5t46B

0.39

0.11

3.25

0.39

FFAS-3D

----------------------------------------------------EKKRYDREFLLGFQFIFASMQKPEGLPHISDVV---------------------------------

6f1tg2

0.08

0.07

2.64

0.96

SPARKS-K

----------VVSCLDWSSQYPELLVASYNNNEDAPHEPDGVWNMKYKKTTPEYVFHCQSAVMSATFAKFH-----PNLVVGGTYSGQINRSNKRTPVQRTPLSAAAHTHP-------

5bxvB

0.32

0.09

2.81

0.47

CNFpred

-----------------------------------------------------RIIYDRKFLMECRNSPVTKTPPRDLPTIPGVTSP-------------------------------

4ztxA

0.07

0.06

2.47

0.83

DEthreader

--SS-VLGFPR-GVRDL-LGKRLRLHWKIQDA--GV--DIIPS-F-EAKEAGFQT-RPVLVQIDPATYFRDGRNIWKNFEVATLA----EAVKAELEANAIRTDVVQQALLTAGVENS

3cngC

0.06

2.60

0.66

MapAlign

CSQCGGEVILRIPRYICPKCHTIHGCIPEWENKVLLCKRKWTLPAGFENNETLVQGAARETLEEANARLDFFPGIESLEVRLFGEQEIPWNDIAFRVIHDPLKRYEERHHGQPAFHLG

5t46B

0.37

0.11

3.27

0.65

MUSTER

----------------------------------------------------EKKRYDREFLLGFQFIFASMQKPEGLPHISDVVLD-------------------------------

5t46B

0.37

0.11

3.27

1.83

HHsearch

----------------------------------------------------EKKRYDREFLLGFQFIFASMQKPEGLPHISDVVLD-------------------------------

1x0hA

0.08

0.07

2.68

0.46

CEthreader

TAARLHEKGVLLEIEDLQVNQFKNVIFEISPTEEVGD---FEVKAKFMGVQMETFMLHYQDLLQLQYEGVAVMKLFDRAKVNVNLLIFLLNKKFYGKSGPSSG---------------

(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	0.628

(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	8ic6B	0.53	4.31	0.043	0.907	model1_8ic6B.pdb.gz
2	1jqoA	0.51	4.62	0.055	0.898	model1_1jqoA.pdb.gz
3	4c1oA	0.51	4.73	0.034	0.924	model1_4c1oA.pdb.gz
4	3qdeA	0.50	4.74	0.052	0.932	model1_3qdeA.pdb.gz
5	5mhfA	0.50	4.76	0.059	0.932	model1_5mhfA.pdb.gz
6	2cqtA	0.49	4.64	0.060	0.915	model1_2cqtA.pdb.gz
7	1v7vA2	0.34	3.99	0.025	0.559	model1_1v7vA2.pdb.gz
8	3i4lA	0.33	5.43	0.054	0.678	model1_3i4lA.pdb.gz
9	2a8eA	0.32	4.44	0.022	0.559	model1_2a8eA.pdb.gz
10	4hz4A	0.31	5.50	0.052	0.644	model1_4hz4A.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:0019904	0.99	protein domain specific binding
GO:0008190	0.99	eukaryotic initiation factor 4E 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:0060255	0.97	regulation of macromolecule metabolic process
GO:0050794	0.97	regulation of cellular process
GO:0010608	0.96	posttranscriptional regulation of gene expression
GO:0048519	0.88	negative regulation of biological process
GO:0048523	0.87	negative regulation of cellular process
GO:0080090	0.73	regulation of primary metabolic process
GO:0031323	0.73	regulation of cellular metabolic process
GO:2000112	0.72	regulation of cellular macromolecule biosynthetic process
GO:0051171	0.72	regulation of nitrogen compound metabolic process
GO:0032268	0.72	regulation of cellular protein metabolic process
GO:0006417	0.71	regulation of translation
GO:0006446	0.67	regulation of translational initiation
GO:0009987	0.64	cellular process
GO:0010605	0.62	negative regulation of macromolecule metabolic process
GO:0045947	0.61	negative regulation of translational initiation

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:0048471	0.99	perinuclear region of cytoplasm
GO:0005829	0.99	cytosol
GO:0005801	0.99	cis-Golgi network
GO:0005783	0.99	endoplasmic reticulum
GO:0005634	0.99	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	2o4cB	0.416	4.88	0.039	0.805	1.1.1.290	5
2	0.060	2e9eA	0.427	4.90	0.038	0.771	1.11.1.7	NA
3	0.060	3gbtA	0.427	4.91	0.053	0.797	2.7.1.12	NA
4	0.060	2tmdA	0.459	4.84	0.026	0.856	1.5.8.2	NA
5	0.060	2eabA	0.436	5.06	0.052	0.856	3.2.1.63	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	0.08	2bxnA	0.441	4.61	0.106	0.797	0.20	IDB	complex1.pdb.gz	5,6,13
2	0.05	2bxeB	0.434	4.62	0.107	0.771	0.15	1FL	complex2.pdb.gz	6,9,12
3	0.04	3b9lA	0.440	4.60	0.115	0.797	0.24	AZZ	complex3.pdb.gz	2,5,14
4	0.01	3lu6B	0.432	4.91	0.067	0.797	0.18	IMX	complex4.pdb.gz	5,6,8,11,17,20
5	0.01	2xvwA	0.445	4.49	0.115	0.788	0.19	MYR	complex5.pdb.gz	1,6,12,13
6	0.01	2xvwA	0.445	4.49	0.115	0.788	0.11	MYR	complex6.pdb.gz	13,14,17
7	0.01	3lu6A	0.408	5.05	0.079	0.797	0.19	IMX	complex7.pdb.gz	5,8,11
8	0.01	2ydfA	0.411	4.97	0.096	0.788	0.24	IO3	complex8.pdb.gz	4,10,13
9	0.01	3iurA	0.456	4.62	0.037	0.839	0.22	III	complex9.pdb.gz	7,8,13
10	0.01	3a73B	0.434	4.55	0.070	0.780	0.20	PJ2	complex10.pdb.gz	4,8,11

	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.