D-I-TASSER Q8NA56-D3

D-I-TASSER results for Q8NA56-D3

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

Input Sequence in FASTA format

>Q8NA56 (208 residues)
SDKKMEAEASYYLGLAHLAAEEYETALTVLDTYCKISTDLDDDLSLGRGYEAIAKVLQSQ
GEMTEAIKYLKKFVKIARNNFQSLDLVRASTMLGDIYNEKGYYNKASECFQQAFDTTVEL
MSMPLMDETKVHYGIAKAHQMMLTVNNYIESADLTSLNYLLSWKESRGNIEPDPVTEEFR
GSTVEAVSQNSERLEELSRFPGDQKNET

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| SDKKMEAEASYYLGLAHLAAEEYETALTVLDTYCKISTDLDDDLSLGRGYEAIAKVLQSQGEMTEAIKYLKKFVKIARNNFQSLDLVRASTMLGDIYNEKGYYNKASECFQQAFDTTVELMSMPLMDETKVHYGIAKAHQMMLTVNNYIESADLTSLNYLLSWKESRGNIEPDPVTEEFRGSTVEAVSQNSERLEELSRFPGDQKNET
Prediction	CCHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHCHHHHHCCC
Confidence	9829999999799999999099999999999999999992996999999989999999909999999999999999999299878999998999999991999999999999999999949974389999986399999999999999999999999999999986353333489999999999997129999999997088763159
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| SDKKMEAEASYYLGLAHLAAEEYETALTVLDTYCKISTDLDDDLSLGRGYEAIAKVLQSQGEMTEAIKYLKKFVKIARNNFQSLDLVRASTMLGDIYNEKGYYNKASECFQQAFDTTVELMSMPLMDETKVHYGIAKAHQMMLTVNNYIESADLTSLNYLLSWKESRGNIEPDPVTEEFRGSTVEAVSQNSERLEELSRFPGDQKNET
Prediction	8645320302312020033145164016104401500672754431030221312025515516401600430140057275453203012101301431441640151044005005716757224203011100301520551550152153431520241265255344323225223400531452650163055247446568
	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                 140                 160                 180                 200

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHCHHHHHCCC
SDKKMEAEASYYLGLAHLAAEEYETALTVLDTYCKISTDLDDDLSLGRGYEAIAKVLQSQGEMTEAIKYLKKFVKIARNNFQSLDLVRASTMLGDIYNEKGYYNKASECFQQAFDTTVELMSMPLMDETKVHYGIAKAHQMMLTVNNYIESADLTSLNYLLSWKESRGNIEPDPVTEEFRGSTVEAVSQNSERLEELSRFPGDQKNET

6t3hA

0.13

0.12

4.32

1.33

DEthreader

IEETKFAEFHYKIGVAYYEIDQHLVSVNKVTKARDIYKKSDWNLEAIQCSLVVGINLYDMGRLDDADAYFRDALTEALDHGYDKPITKIYHNLGLVHWQKGSLELALHYFREAYSHEW---LRDSPKGQQTVYMLSRVLYTMGQNEEAYHWYELGIEMARKFDDH-EYKAKHDILYHLYEQP--SI-DEVKQSLAFLEE----RNLWQ

4gyoA

0.09

3.46

1.35

SPARKS-K

LTGLLEYYFYYFRGMYEFKQKNFILAIDHYKHAEEKLEYVEDEIEKAEFLFKVAEVYYHIKQTYFSMNYASQALDIYTKYLYGRRRVQCEFIIAGNLTDVYHHEKALTHLCSALEHARQLE--EAYMIAAAYYNVGHCKYSLGDYKEAEGYFKTAAAIFEEHFQQAVQAVFSLTHIYCKEGKYDKAVEAYDRGIKSAAEWEDDMYLTK

4a1sA

0.18

0.17

5.65

0.84

MapAlign

--RLGEAKSSGNLGNTLKVMGRFDEAAICCERHLTLARQLGDRLSEGRALYNLGNVYHAKGALTRAVEFYQENLKLMRDLGDRGAQGRACGNLGNTYYLLGDFQAAIEHHQERLRIAREF--GDRAAERRANSNLGNSHIFLGQFEDAAEHYRTLALAVELEREVEAQSCYSLGNTYTLLHEFNTAIEYHNRHLAIAQELGDRIGEAR

4a1sA

0.18

5.92

0.52

CEthreader

NDRLGEAKSSGNLGNTLKVMGRFDEAAICCERHLTLARQLGDRLSEGRALYNLGNVYHAKGKLTRAVEFYQENLKLMRDLGDRGAQGRACGNLGNTYYLLGDFQAAIEHHQERLRIAREFGD--RAAERRANSNLGNSHIFLGQFEDAAEHYRTLALAVELGEREVEAQSYSLGNTYTLLHEFNTAIEYHNRHLAIAQELGDRIGEAR

3sf4A

0.15

4.99

1.12

MUSTER

GDQLGEAKASGNLGNTLKVLGNFDEAIVCCQRHLDISRELNDKVGEARALYNLGNVYHAKGKLQAAVDFYEENLSLVTALGDRAAQGRAFGNLGNTHYLLGNFRDAVIAHEQRLLIAKEFGD--KAAERRAYSNLGNAYIFLGEFETASEYYKKTLLLARQL-----KDRAVEAQSCYSLGNTYTLLQDYEKAIDYHLKHLAIAQELN

5o09C

0.14

0.13

4.63

0.85

HHsearch

EQSARVASVYNNLGVLYYSHMDVDRAQVMHERALAIRQNLHEPADLSQTFINLGAVYKAAGDFQKAEACVDRAKRIRAAMRQDPDLTGIYSLLAHLYDRWGRMDKAAEFYELALKISAENGLEESDKVATIKNNLAMIFKQLRKFERAEGYCEALETFQRLDGEQSARVVNNLGVLYYSHMDVDRAQVMHERAL-AIRQNLHEGADLS

6mfvA1

0.17

0.16

5.22

1.94

FFAS-3D

-DEFFKCEIYSWLADAYMELENLEKAERYLKKTKEIVEKINDMYAWFSYYAEKTKYEYYKENSREALKSALKELEIIRKIGDPEKEGLVLLHVGDIYLHMGNYEKGISYYQEALKMAKAYGIK--FLEHISYMELAKGYYQLKLYEKASE-----YSEKAANYFLMIRNYRRATDAMAYGSKNLEKAEKFAKEMIRIAQSTDY-----

5o09C

0.13

4.63

0.72

EigenThreader

IRVGALVEQISVLADLRQKEGDFRKAESLYREALFRAQELQDPDLLTGIYSLLAHLYDRWGRMDKAAEFYELALKISAENGLSDKVATIKNNLAMIFKQLRKFERAEGYYCEALETFQRLDGEQSARVASVYNNLGVLYYSHMDVDRAQVMHERALAIRQNLPADLSQTFINLGAVYKAAGDFQKAEACVDRAKRIRAAMNGDTALER

4a1sA

0.20

6.31

1.29

CNFpred

NDRLGEAKSSGNLGNTLKVMGRFDEAAICCERHLTLARQLGDRLSEGRALYNLGNVYHAKGALTRAVEFYQENLKLMRDLGDRGAQGRACGNLGNTYYLLGDFQAAIEHHQERLRIAREFG--DRAAERRANSNLGNSHIFLGQFEDAAEHYRTLALAVELGEREVEQSCYSLGNTYTLLHEFNTAIEYHNRHL-AIAQELGDRIGEA

4i1aA

0.14

0.13

4.46

1.33

DEthreader

EDEIEKAEFFFKVSYVYYYMKQTYFSMNYANRALKIFREYEYAVQTVRCQFIVAGNLIDSLEYERALEQFLKSLEISKESNIEHLIAMSHMNIGICYDELKEYKKASQHLILALEIFE--KS-KHSFLTKTLFTLTYVEAKQQNYNVALIYFRKGRFIADKSDDK--EYAKFKILEGLFFDGETQLIKNAFSYLASRK----MFADVI

(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	0.8568

(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	5o09C	0.88	1.94	0.116	0.971	model1_5o09C.pdb.gz
2	6mfvA	0.88	1.96	0.171	0.986	model1_6mfvA.pdb.gz
3	4i1aA	0.87	1.95	0.119	0.966	model1_4i1aA.pdb.gz
4	3q15A	0.86	2.20	0.127	0.981	model1_3q15A.pdb.gz
5	3ulqA	0.86	2.27	0.107	0.990	model1_3ulqA.pdb.gz
6	4a1sA	0.85	2.12	0.168	0.971	model1_4a1sA.pdb.gz
7	3sf4A	0.85	2.31	0.136	0.990	model1_3sf4A.pdb.gz
8	6t3hA	0.85	2.41	0.117	0.986	model1_6t3hA.pdb.gz
9	3txmA	0.82	2.81	0.083	0.981	model1_3txmA.pdb.gz
10	4y6cA	0.80	2.76	0.130	0.957	model1_4y6cA.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:1901363	0.75	heterocyclic compound binding
GO:0097159	0.75	organic cyclic compound binding
GO:0000166	0.65	nucleotide binding
GO:0003824	0.61	catalytic activity
GO:0098772	0.55	molecular function regulator
GO:0042802	0.52	identical protein binding
GO:0030695	0.51	GTPase regulator activity
GO:0005092	0.50	GDP-dissociation inhibitor activity
GO:0001965	0.50	G-protein alpha-subunit 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:0009987	0.94	cellular process
GO:0044699	0.91	single-organism process
GO:0044763	0.88	single-organism cellular process
GO:0016043	0.81	cellular component organization
GO:0065007	0.76	biological regulation
GO:0007017	0.67	microtubule-based process
GO:0006996	0.67	organelle organization
GO:1902589	0.66	single-organism organelle organization
GO:0050794	0.65	regulation of cellular process
GO:0051179	0.64	localization
GO:0051234	0.63	establishment of localization
GO:0008152	0.63	metabolic process
GO:0000226	0.63	microtubule cytoskeleton organization
GO:0071704	0.62	organic substance metabolic process
GO:0051649	0.62	establishment of localization in cell
GO:0051641	0.62	cellular localization
GO:0044238	0.62	primary metabolic process
GO:0044237	0.60	cellular metabolic process
GO:1902580	0.58	single-organism cellular localization
GO:0048869	0.58	cellular developmental process
GO:0043170	0.58	macromolecule metabolic process
GO:0044260	0.56	cellular macromolecule metabolic process
GO:0019538	0.56	protein metabolic process
GO:0006464	0.53	cellular protein modification process
GO:1903047	0.52	mitotic cell cycle process
GO:0065008	0.52	regulation of biological quality
GO:0044767	0.52	single-organism developmental process
GO:0051235	0.51	maintenance of location
GO:0030154	0.51	cell differentiation
GO:0000132	0.51	establishment of mitotic spindle orientation
GO:0060487	0.50	lung epithelial cell differentiation
GO:0051661	0.50	maintenance of centrosome location
GO:0007052	0.50	mitotic spindle organization

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:0044464	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0043226	0.94	organelle
GO:0044422	0.84	organelle part
GO:0044446	0.83	intracellular organelle part
GO:0043229	0.83	intracellular organelle
GO:0044444	0.81	cytoplasmic part
GO:0005737	0.79	cytoplasm
GO:0043227	0.69	membrane-bounded organelle
GO:0043231	0.68	intracellular membrane-bounded organelle
GO:0032991	0.67	macromolecular complex
GO:0043234	0.64	protein complex
GO:0016020	0.61	membrane
GO:0042995	0.56	cell projection
GO:0005634	0.55	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	0.201	2fbnA	0.556	2.30	0.105	0.630	5.2.1.8	72,75,87,93
2	0.123	2c0lA	0.704	2.70	0.059	0.798	2.3.1.176	65
3	0.060	1ayxA	0.611	4.54	0.072	0.899	3.2.1.3	65
4	0.060	1w6jA	0.590	4.35	0.066	0.865	5.4.99.7	NA
5	0.060	1nxcA	0.636	4.12	0.072	0.913	3.2.1.113	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	2qfcA	0.753	3.54	0.111	0.938	1.04	III	complex1.pdb.gz	92,95,98,99,130,133,134,137,165,168,171
2	0.04	2fi70	0.756	2.36	0.156	0.861	0.92	III	complex2.pdb.gz	27,28,50,65,68,69,72
3	0.02	2j9q0	0.679	3.17	0.068	0.822	0.72	III	complex3.pdb.gz	99,101,140,141,168,174,175,178,179,181,183,186
4	0.02	1fchA	0.629	3.32	0.065	0.803	0.84	III	complex4.pdb.gz	71,72,74,75

	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.