D-I-TASSER Q9UNU6-D1

D-I-TASSER results for Q9UNU6-D1

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

Input Sequence in FASTA format

>Q9UNU6 (185 residues)
MVLWGPVLGALLVVIAGYLCLPGMLRQRRPWEPPLDKGTVPWLGHAMAFRKNMFEFLKRM
RTKHGDVFTVQLGGQYFTFVMDPLSFGSILKDTQRKLDFPTLLRLVHEDYTLKMSSGQEY
LFRHGDILALFPYLSVHMDPDIHPEPTVFKYDRFLNPNGSRKVDFFKTGKKIHHYTMPWG
SGVSI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MVLWGPVLGALLVVIAGYLCLPGMLRQRRPWEPPLDKGTVPWLGHAMAFRKNMFEFLKRMRTKHGDVFTVQLGGQYFTFVMDPLSFGSILKDTQRKLDFPTLLRLVHEDYTLKMSSGQEYLFRHGDILALFPYLSVHMDPDIHPEPTVFKYDRFLNPNGSRKVDFFKTGKKIHHYTMPWGSGVSI
Prediction	CCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHCHHHHHHHHHHHHCCCCCCSCCCSSSSSCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCSSSSCCCCCSSSSSCCCSSSSCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCC
Confidence	93799999999999999999998742479987998887257999999982136999999999853312201120233210362357889876542156321122222335741479836996068456751134304796558997767954478865444553100255577531588999999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MVLWGPVLGALLVVIAGYLCLPGMLRQRRPWEPPLDKGTVPWLGHAMAFRKNMFEFLKRMRTKHGDVFTVQLGGQYFTFVMDPLSFGSILKDTQRKLDFPTLLRLVHEDYTLKMSSGQEYLFRHGDILALFPYLSVHMDPDIHPEPTVFKYDRFLNPNGSRKVDFFKTGKKIHHYTMPWGSGVSI
Prediction	44333333333323333322222223444472101342220111000212540351045137424521323334433322443432331344444324432334323441404245443130444321001012221322621641661415212557466455235545524101001143457
	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

CCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHCHHHHHHHHHHHHCCCCCCSCCCSSSSSCCCCHHHHHHHHHHHHCCCCCCCCCCCCCCSSSSCCCCCSSSSSCCCSSSSCCHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCC
MVLWGPVLGALLVVIAGYLCLPGMLRQRRPWEPPLDKGTVPWLGHAMAFRKNMFEFLKRMRTKHGDVFTVQLGGQYFTFVMDPLSFGSILKDTQRKLDFPTLLRLVHEDYTLKMSSGQEYLFRHGDILALFPYLSVHMDPDIHPEPTVFKYDRFLNPNGSRKVDFFKTGKKIHHYTMPWGSGVSI

3dlaD

0.09

0.08

3.09

0.83

DEthreader

--NF-YSA-QHFVRVACAALAVFPLVVGAPNTPPGDGERGTVAFGTDLLHVELANAAYVWENGALLADVD---TELLRSERLRMG-F----FPQDCEAIQVGLRLLPK-V-GVQAGLRYLIAQRGGIVLGTGDLELAPKEVGFALQDFSLFQVLRYGF--FVQRFYSFSQFKRSALPNGPK--RG

4k0fA2

0.13

0.12

4.33

1.28

SPARKS-K

GALTKEAFKSYVPLIAEEVYKYFRDSKNERTTGTIHTSAATSAWILLHLAERP-DVQQELYEEQMRVLDGGKKELTYDLLQEMPLLNQTIKETLRMHHPLHSFRKVMKDMHV---PNTSYVIPAGYHVLVSP-GYTHLRDEYFPNAHQFNIHRWSSYSVGEEVDYGAISKGVSSPYLPFGGGRHR

3b98A

0.25

7.86

0.58

MapAlign

NNNSAALTQIYEEFRRFDKLLPKLARTTVTPSGLDRKPREQSWLGSYVKQLQRRAMLLQLWVTQWVMGYLLTHPEALRAVQNTPVFDSVLWETLRLTAAALITRDVTQDKKICLSNGQEYHLRRGDRLCVFPFISPQMDPQIHQQPEMFQFDRFLNADRTEKKDFFKNGARVKYPSVPWGTEDNL

2iagA

0.30

0.29

8.87

0.48

CEthreader

AHRSKWLESYLLHLEEMGVSEEMQARALVLQLWATQGNMGPAAFWLLLFLLKNPEALAAVRGELESILW--QTTLPQKVLDSTPVLDSVLSESLRLTAAPFITREVVVDLAMPMADGREFNLRRGDRLLLFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDFYKDGKRLKNYNMPWGAGHNH

2ve3A1

0.23

0.17

5.43

1.26

MUSTER

---------------------------NSLPIPP-GDFGLPWLGETLNFLND--DFGKKRQQQFGPIFKTRLFGKNVIFISGMPYLDQVLQEVLRLIPPVGGFRELIQDCQFQ-----GFHFPKGWLVSYQI-SQTHADPDLYPDPEKFDPERFTPDG--------SATHNPPFAHVPFGGGLRE

4k0fA2

0.21

6.51

1.15

HHsearch

LPLAQRISLIIIIPFIYNIV--WQLLYSLRKDRPPLFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRHTSLAERPDLLNQTIKETLRMHHPLSLFRKVMKDMHVP---NTSYVIPAGYHVLVSPGY-THLRDEYFPNAHQFNIHRWNNDSASSYSDFGAISKGVSSPYLPFGGGRHR

1e9xA2

0.13

0.11

3.76

1.60

FFAS-3D

---------------PIGLMQRVRDECGDVGTFQLAHTSSGTASWTLIELMRHRDAYAAVIDELDELYG-DGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQG-----HRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQE--------DLLNRWTWIPFGAGRHR

2ve3A

0.11

0.10

3.55

0.75

EigenThreader

TQMGEIHRSRRKILYQAFLPRTLDSGIVQGYLEQWGKANEVIWYPQLRRMKVSQFPWFETYIQGLFSLPIPLPNTLFGKSQRARALLLAELEKIIKARQQGGFRELIQDCQFQ-----GFHFPKGWLVSYQISQTHADPD-LYPDPEKFDPERFTPDGSATHNP--------PFAHVPFGGGLRE

3b6hA

0.33

0.29

8.76

1.42

CNFpred

-VSEEMQARALVLQLWATQGNM-----------------GPAAFWLLLFLLKNPEALAAVRGELESILWQ----LPQKVLDSTPVLDSVLSESLRLTAAPFITREVVVDLAMPMADGREFNLRRGDRLLLFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDFYKDGKRLKNYNMPWGAGHNH

3jb9A

0.06

0.05

2.10

0.83

DEthreader

ILVMYRYKYRLMR---------GATVYNGNRILLMTREAATPELLDLLVKCESKIQTRVKISL-NSKMPS-----RFPPAVDIHTWSPTINILSLIFRLWKISWDQVLDQTVQKET--------------I-PRKSYKMNSS------RFGDYDSHD-ERYTRAKFLDSVLIGI-DLCN-MKIMK

(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	0.869

(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	7lyxA	0.83	0.98	0.981	0.860	model1_7lyxA.pdb.gz
2	2iagA	0.82	1.34	0.500	0.865	model1_2iagA.pdb.gz
3	3b98A	0.79	1.54	0.459	0.860	model1_3b98A.pdb.gz
4	3daxA	0.77	1.59	0.418	0.827	model1_3daxA.pdb.gz
5	7ryxA	0.72	3.27	0.197	0.903	model1_7ryxA.pdb.gz
6	5tl8A	0.68	1.98	0.261	0.746	model1_5tl8A.pdb.gz
7	3juvA	0.67	2.38	0.243	0.768	model1_3juvA.pdb.gz
8	1tqnA	0.67	2.48	0.224	0.795	model1_1tqnA.pdb.gz
9	4uylA	0.67	2.34	0.195	0.768	model1_4uylA.pdb.gz
10	5fsaA	0.67	2.64	0.213	0.789	model1_5fsaA.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:0003824	1.00	catalytic activity
GO:0016491	0.89	oxidoreductase activity
GO:0004497	0.85	monooxygenase activity
GO:0016705	0.77	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

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:0044710	0.99	single-organism metabolic process
GO:0044711	0.90	single-organism biosynthetic process
GO:0071704	0.75	organic substance metabolic process
GO:0006629	0.72	lipid metabolic process
GO:1901576	0.66	organic substance biosynthetic process
GO:0044281	0.65	small molecule metabolic process
GO:0008610	0.65	lipid biosynthetic process
GO:0009987	0.62	cellular process
GO:0044763	0.61	single-organism cellular process
GO:0044237	0.61	cellular metabolic process
GO:0044283	0.60	small molecule biosynthetic process
GO:0032787	0.54	monocarboxylic acid metabolic process
GO:0044249	0.52	cellular biosynthetic process
GO:0065007	0.51	biological regulation
GO:1901360	0.50	organic cyclic compound metabolic process
GO:0072330	0.50	monocarboxylic acid biosynthetic process

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:0016020	0.95	membrane
GO:0044424	0.90	intracellular part
GO:0044444	0.87	cytoplasmic part
GO:0043231	0.81	intracellular membrane-bounded organelle
GO:0005783	0.75	endoplasmic reticulum
GO:0044425	0.70	membrane part
GO:0005789	0.50	endoplasmic reticulum membrane

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	2vn0A	0.650	2.18	0.230	0.751	1.14.14.1	NA
2	0.060	3k9vA	0.617	2.76	0.184	0.751	1.14.13.-	NA
3	0.060	3b98A	0.794	1.54	0.459	0.860	5.3.99.4	136
4	0.060	1tqnA	0.671	2.48	0.224	0.795	1.14.13.67 1.14.13.32 1.14.13.97	NA
5	0.060	1og5B	0.641	2.16	0.234	0.741	1.14.13.48 1.14.13.49 1.14.13.80	87

	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.04	1w0fA	0.683	2.54	0.220	0.811	0.44	STR	complex1.pdb.gz	174,175,179,180,183

	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.