D-I-TASSER Q86UX2-D2

D-I-TASSER results for Q86UX2-D2

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

Input Sequence in FASTA format

>Q86UX2 (189 residues)
LPKNVVFVLDSSASMVGTKLRQTKDALFTILHDLRPQDRFSIIGFSNRIKVWKDHLISVT
PDSIRDGKVYIHHMSPTGGTDINGALQRAIRLLNKYVAHSGIGDRSVSLIVFLTDGKPTV
GETHTLKILNNTREAARGQVCIFTIGIGNDVDFRLLEKLSLENCGLTRRVHEEEDAGSQL
IGFYDEIRT

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| LPKNVVFVLDSSASMVGTKLRQTKDALFTILHDLRPQDRFSIIGFSNRIKVWKDHLISVTPDSIRDGKVYIHHMSPTGGTDINGALQRAIRLLNKYVAHSGIGDRSVSLIVFLTDGKPTVGETHTLKILNNTREAARGQVCIFTIGIGNDVDFRLLEKLSLENCGLTRRVHEEEDAGSQLIGFYDEIRT
Prediction	CCCSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHCCCCCSSSSSSSCCSSSSSSCCCSSCCHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSSSSCCCCCCCCCCHHHHHHHHHHHCCCCCSSSSSSSCCCCCHHHHHHHHHHCCCSSSSCCCHHHHHHHHHHHHHHHCC
Confidence	983599999527899984899999999999984999978999996993799526754189999999999997189999631999999999999997652478889840899982799876657799999999996179945999994898899999999992398799939988999999999999719
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| LPKNVVFVLDSSASMVGTKLRQTKDALFTILHDLRPQDRFSIIGFSNRIKVWKDHLISVTPDSIRDGKVYIHHMSPTGGTDINGALQRAIRLLNKYVAHSGIGDRSVSLIVFLTDGKPTVGETHTLKILNNTREAARGQVCIFTIGIGNDVDFRLLEKLSLENCGLTRRVHEEEDAGSQLIGFYDEIRT
Prediction	533430402112246435305302530543276047602302013444043025332523670153036105604142244324003401510462456544475212100000003334444404401520473475601000000044115711542074442213204556402520360064158
	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

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCSSSSSSSCCCCCCCCHHHHHHHHHHHHHHHCCCCCSSSSSSSCCSSSSSSCCCSSCCHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCSSSSSSSCCCCCCCCCCHHHHHHHHHHHCCCCCSSSSSSSCCCCCHHHHHHHHHHCCCSSSSCCCHHHHHHHHHHHHHHHCC
LPKNVVFVLDSSASMVGTKLRQTKDALFTILHDLRPQDRFSIIGFSNRIKVWKDHLISVTPDSIRDGKVYIHHMSPTGGTDINGALQRAIRLLNKYVAHSGIGDRSVSLIVFLTDGKPTVGETHTLKILNNTREAARGQVCIFTIGIGNDVDFRLLEKLSLENCGLTRRVHEEEDAGSQLIGFYDEIRT

6fpyA

0.39

11.43

1.50

DEthreader

MNKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVKY

6fpyA2

0.39

11.42

1.73

SPARKS-K

-NKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVA-

6fpyA

0.39

11.42

0.74

MapAlign

MNKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQV--

6fpyA

0.39

11.43

0.64

CEthreader

MNKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVAK

6fpyA2

0.39

11.42

1.72

MUSTER

-NKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVA-

6fpyA

0.39

11.43

1.74

HHsearch

MNKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVAK

6fpyA2

0.39

11.42

2.30

FFAS-3D

-NKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVA-

6fpyA2

0.39

11.42

0.80

EigenThreader

-NKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVA-

4fx5A

0.19

0.18

5.80

1.35

CNFpred

SENVEVIIIDCSGSMDYTKMMAAKEATKVAIDTLTDGAFFAVVAGTEGARVVYPQLLRADYQSRAAAKEAVGRLHANGGTAMGRWLAQAGRIFDTAP-------SAIKHAILLTDGKDES--ETPADLARAIQSSI-GNFTADCRGIGEDWEPKELRKIADALLGTVGIIRDPATLAEDFREMTAKSMG

6fpyA2

0.39

11.42

1.50

DEthreader

-NKNVVFVIDISGSMRGQKVKQTKEALLKILGDMQPGDYFDLVLFGTRVQSWKGSLVQASEANLQAAQDFVRGFSLDEATNLNGGLLRGIEILNQVQESLPELSNHASILIMLTDGDPTEGVTDRSQILKNVRNAIRGRFPLYNLGFGHNVDFNFLEVMSMENNGRAQRIYEDHDATQQLQGFYSQVA-

(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	0.9403

(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	6fpyA	0.96	1.18	0.386	1.000	model1_6fpyA.pdb.gz
2	2ww8A1	0.87	1.91	0.221	0.958	model1_2ww8A1.pdb.gz
3	3txaA	0.87	1.92	0.215	0.958	model1_3txaA.pdb.gz
4	4fx5A	0.86	1.51	0.189	0.926	model1_4fx5A.pdb.gz
5	3efoB	0.82	2.31	0.116	0.958	model1_3efoB.pdb.gz
6	3f5mB1	0.56	4.06	0.101	0.778	model1_3f5mB1.pdb.gz
7	3d6jA2	0.47	3.83	0.092	0.635	model1_3d6jA2.pdb.gz
8	3c3yA	0.41	5.47	0.104	0.725	model1_3c3yA.pdb.gz
9	3l4gB1	0.35	5.26	0.042	0.582	model1_3l4gB1.pdb.gz
10	3h7tA	0.33	5.78	0.066	0.603	model1_3h7tA.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:0046872	0.84	metal ion binding
GO:0097367	0.74	carbohydrate derivative binding
GO:0098772	0.72	molecular function regulator
GO:0098639	0.61	collagen binding involved in cell-matrix adhesion
GO:0005246	0.61	calcium channel regulator activity
GO:0001948	0.61	glycoprotein 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:0065007	0.96	biological regulation
GO:0050789	0.96	regulation of biological process
GO:0044699	0.92	single-organism process
GO:0009987	0.91	cellular process
GO:0050794	0.89	regulation of cellular process
GO:0044763	0.89	single-organism cellular process
GO:0051179	0.86	localization
GO:0016043	0.86	cellular component organization
GO:0051234	0.85	establishment of localization
GO:0030198	0.84	extracellular matrix organization
GO:0007165	0.83	signal transduction
GO:0007166	0.82	cell surface receptor signaling pathway
GO:0007229	0.81	integrin-mediated signaling pathway
GO:0006810	0.81	transport
GO:0051049	0.74	regulation of transport
GO:0006811	0.67	ion transport
GO:0048518	0.60	positive regulation of biological process
GO:0034220	0.60	ion transmembrane transport
GO:0098660	0.59	inorganic ion transmembrane transport
GO:0051924	0.58	regulation of calcium ion transport
GO:0006816	0.58	calcium ion transport
GO:0070588	0.56	calcium ion transmembrane transport
GO:0048583	0.56	regulation of response to stimulus
GO:0048869	0.55	cellular developmental process
GO:0002682	0.54	regulation of immune system process
GO:0002376	0.54	immune system process
GO:0080134	0.53	regulation of response to stress
GO:0050776	0.53	regulation of immune response
GO:0048584	0.53	positive regulation of response to stimulus
GO:0030154	0.53	cell differentiation
GO:0034142	0.52	toll-like receptor 4 signaling pathway
GO:0010668	0.52	ectodermal cell differentiation

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	0.98	cell part
GO:0044425	0.84	membrane part
GO:0044459	0.74	plasma membrane part
GO:0044424	0.69	intracellular part
GO:0043226	0.67	organelle
GO:0043227	0.65	membrane-bounded organelle
GO:0016020	0.65	membrane
GO:0043234	0.61	protein complex
GO:0098796	0.58	membrane protein complex
GO:0044421	0.58	extracellular region part
GO:0098797	0.55	plasma membrane protein complex
GO:0031224	0.53	intrinsic component of membrane
GO:0044444	0.52	cytoplasmic part
GO:0031988	0.52	membrane-bounded vesicle
GO:0070062	0.51	extracellular exosome

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	0.067	1gqoB	0.533	3.14	0.039	0.677	4.2.1.10	NA
2	0.067	1h0rA	0.518	3.25	0.071	0.672	4.2.1.10	47
3	0.067	2r25B	0.491	3.43	0.089	0.656	2.7.13.3	129
4	0.067	2uygA	0.521	3.22	0.063	0.667	4.2.1.10	NA
5	0.067	2uygL	0.521	3.21	0.063	0.667	4.2.1.10	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	0.47	3q3gI	0.818	2.58	0.166	0.958	1.64	CA	complex1.pdb.gz	10,12,14,80,115
2	0.07	1rd4A	0.767	2.85	0.167	0.921	1.02	L08	complex2.pdb.gz	26,30,38,109,111,141,143,144,145,166,167,168,179,182,183
3	0.07	3e2mB	0.769	2.84	0.167	0.921	0.96	E2M	complex3.pdb.gz	5,26,30,38,111,143,145,165,167,180
4	0.05	1t6b1	0.802	2.06	0.207	0.894	1.28	III	complex4.pdb.gz	11,12,13,14,47,48,75,77,78,79,80,81,84,119,123
5	0.04	1t0p0	0.737	2.71	0.169	0.878	1.26	III	complex5.pdb.gz	12,13,14,78,79,80,81,117,118,119,150
6	0.04	1mq81	0.725	3.07	0.167	0.889	1.26	III	complex6.pdb.gz	12,13,14,16,78,79,80,117,119,120,150

	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.