D-I-TASSER Q6PK04-D1

D-I-TASSER results for Q6PK04-D1

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

Input Sequence in FASTA format

>Q6PK04 (289 residues)
MAGAGRGAAVSRVQAGPGSPRRARGRQQVQPLGKQRPAPWPGLRSKEKKKVNCKPKNQDE
QEIPFRLREIMRSRQEMKNPISNKKRKKAAQVTFRKTLEKEAKGEEPDIAVPKFKQRKGE
SDGAYIHRMQQEAQHVLFLSKNQAIRQPEVQAAPKEKSEQKKAKKAFQKRRLDKVRRKKE
EKAADRLEQELLRDTVKFGEVVLQPPELTARPQRSVSKDQPGRRSQMLRMLLSPGGVSQP
LTASLARQRIVEEERERAVQAYRALKQRQQQLHGERPHLTSRKKPEPQL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 \| \| \| \| \| \| \| \| \| \| \| \| \| \| MAGAGRGAAVSRVQAGPGSPRRARGRQQVQPLGKQRPAPWPGLRSKEKKKVNCKPKNQDEQEIPFRLREIMRSRQEMKNPISNKKRKKAAQVTFRKTLEKEAKGEEPDIAVPKFKQRKGESDGAYIHRMQQEAQHVLFLSKNQAIRQPEVQAAPKEKSEQKKAKKAFQKRRLDKVRRKKEEKAADRLEQELLRDTVKFGEVVLQPPELTARPQRSVSKDQPGRRSQMLRMLLSPGGVSQPLTASLARQRIVEEERERAVQAYRALKQRQQQLHGERPHLTSRKKPEPQL
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCSSSCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCC
Confidence	9987778888888899998888766666787433455554422566653136899984212154899999999998621110002456654300100123455545677887512277743899999999988888887665676526776523333335799999998789999999987578899999851550447732479866668766666678861568999872677666766779999999999999999999999999998513555654345777789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 \| \| \| \| \| \| \| \| \| \| \| \| \| \| MAGAGRGAAVSRVQAGPGSPRRARGRQQVQPLGKQRPAPWPGLRSKEKKKVNCKPKNQDEQEIPFRLREIMRSRQEMKNPISNKKRKKAAQVTFRKTLEKEAKGEEPDIAVPKFKQRKGESDGAYIHRMQQEAQHVLFLSKNQAIRQPEVQAAPKEKSEQKKAKKAFQKRRLDKVRRKKEEKAADRLEQELLRDTVKFGEVVLQPPELTARPQRSVSKDQPGRRSQMLRMLLSPGGVSQPLTASLARQRIVEEERERAVQAYRALKQRQQQLHGERPHLTSRKKPEPQL
Prediction	7444454453554554465645456456465465544453445525445334544654635501530440151165155545565544455354535457555555554412504346634444014103530542222444515444545545566555455245346444553554455545553345314251523510221361434155456564554331004213455554565434343444255215400500430362255566545434554556466
	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                 220                 240                 260                 280

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHCCCCCCCCCCCCCCHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCSSSCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCC
MAGAGRGAAVSRVQAGPGSPRRARGRQQVQPLGKQRPAPWPGLRSKEKKKVNCKPKNQDEQEIPFRLREIMRSRQEMKNPISNKKRKKAAQVTFRKTLEKEAKGEEPDIAVPKFKQRKGESDGAYIHRMQQEAQHVLFLSKNQAIRQPEVQAAPKEKSEQKKAKKAFQKRRLDKVRRKKEEKAADRLEQELLRDTVKFGEVVLQPPELTARPQRSVSKDQPGRRSQMLRMLLSPGGVSQPLTASLARQRIVEEERERAVQAYRALKQRQQQLHGERPHLTSRKKPEPQL

6b11A

0.07

2.78

0.43

CEthreader

ARAELWDGAPVWLISRQDHVRALLADPRVSIHPAKLPRLSPSDGEAEASRFGLRRVRELRPSVEQIVTGLLDDLTARGDEADLLADFALPMATQVICRLLDIPYEDRDYFQERTEQATRPAAGEEALEALLELRDYLDRLISGKTGDGMLGSMVAQARGGGLSHADVLDNAVLLLAAGHETTASMVTMSVLVLLQLRYLSIADGLRRSATADIEIDGHTIRAGDGLVFLLAAANRDEAVFSEPQNLARMELEVALGAVLERLPALRPTTDVAGLRLKSDSAVFGVYELP

5zcsE

0.06

2.68

0.68

EigenThreader

ERILAPYTDFHYRHSPDTAEPGNSGIQSLIGVLCIPNMEIRRGLLEVLYDIFRLPLPVVTEEFIEALLSVDIFILKDTEEALLINLRDSQNLEWNWNTILKWPNVNLRNLHRFVRRLLYFYKPSSKLYANLDLDFAKAKQLTVVGCQFTSLKNQDHLLKLTVSSLLRVLLRANVELLVTQLHDKNKTISSEALDILDEACEDKANLHALIQMKPALSHLGDKGLLLLLRFLSIPKGFSLIEEQLNEALTTYRKPVDGDGCHLLEVQNIITELCRNVRTPDLDKWEEIKK

7jtss

0.11

0.10

3.61

0.76

FFAS-3D

-----ADRKLSRTQT---VKIKQHSQQTVREQATQMARPGVLLDNDYDKEVTPGRYQERDEIVLRSIQRWVRGWLGRKRAAYLRGKKMEREAFLRDQEARAQSEAEEHRRREIQRRMHPRTAADFEV-LYNELEAWRLQETRKIKEAGLAKEQEQQVLQQLLHKETKLLQTIDRLKINANQENKEARIQHTLNEMSKHTPFTTRAKELQQLYNGLNLPLLTVDERLDVLLHVKWTVKEFDCDLTRELVDLIDRERKRISSLFLNFI----------------ETPE---

6ireA

0.09

0.07

2.52

1.08

SPARKS-K

-----------------------------------------------------AEPPLVFEPVTESLRQFQAVGAAQIAELDTLRAAHAAERTSVQKTQNAAIDKLDIRNDANIKNSINDQTKQWTDMIARHRKEEWDMLRQHVQDSDAMKALMLTVQAAQIKQLEDRHARDIKDLNAKQAKMSADTAKEVQND---------------------KTNEKDRRLREKRQNNVKREEKKQIGVKQGRAMEKLKLAHSKQIEEFSTDVQKLMDMYKIEEEAYKTQKTEFYA

6xteA

0.06

0.02

0.75

0.41

CNFpred

----------------------------------------------------------------HSFAKCIEVMGDGC------------------------------------------LNNEHFEELGGILKAKLEEHFKNQELRQVKRQDED----------------------------YDEQVEESLQD----------------------------------------------------EDDNDVYILTKVSDILHSIFSS---------------------

6z2wE

0.04

0.03

1.52

0.83

DEthreader

KDSNGNQRDHNTMNEQAFDTGLILLYFTLDSSFTKFNFRLIVVTMHHFLDNKYQWADFQEHFSSLKNVTSPFRLVLKKFNKTERGTLKMDNWY-VCHLCRINPNRPSH-QPFVQCFMNSNKLPVVKENLVIAWTQLTLTTFALQLLKER-QKWSEF-GKQLDDEVYLRRKQTERSIDFY--E----R--SKWDKPYY-IGYYSRLLERK------------------------------------------------NSSKRVLRGKHILEKYR-H--Q--NPHDLVSS

3gzkA

0.05

2.28

0.68

MapAlign

DVLEAMLRFFDYQLCGVVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAAKAVADLLLAHEYRAPHLPPALEVAREEIAWLLTMQDPATGGVYCAAMAHAALVYDPALSSCCADAARRAYAWLGGILTGEYGDAELRDELLWASCALLRMTGDSAWARVCEPLELGVALYGVMDYLRTPRAAVSDDVR--------NKVKSRLLRELDALAAMAESHIPMRDDDFIWGSNMVLLNRAMAFLLAHTVAQRAADYLFGANPLGQCYVTGFGQRPV

5nnvA

0.09

0.07

2.66

0.88

MUSTER

-----------------------------------------AKEEELAESSAISAKEAKIEDTRDKIQALDESVDELQQVLLVTSEELEKLEGRKEVLKERKKNAVQNQEQLEEAIVQFQQKETVLKEELSKQEAVFETLQAEVKQLRAQVKEKQQLSNELTELKIAAAKKEQACKGEEDNLARLKKELTETELALK---------EAKEDLSFLTSESSSTSGEEKLEEAAKHK---------LNDKTKTIELIALRRDQRIKLQHGLDTYERELKEKRLYKQKTTLL

2esyA

0.24

0.02

0.75

0.52

HHsearch

-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SPPDYSAAPRGRFGIPFPHLKRLLILLLL---------------------------------------------------------

3mgxA

0.07

2.96

0.41

CEthreader

AAVLAPSAPLTSEYGMMIGFDRDHPDNSGGRMMVVSEHEQHRKLRKLVGPLLSRAAARKLAERVRIEVGDVLGRVLDGEVCDAATAIGPRIPAAVVCEILGVPAEDEDMLIDLTNHAFGGEDGMTPRQAHTEILVYFDELITARRKEPGDDLVSTLVTDDDLTIDDVLLNCDNVLIGGNETTRHAITGAVHALATVPWTSPAMHVLRVTTADVTINGRDLPSGTPVVAWLPAANRDPAEFDDPDLGSALARIELSVVLRVLAERVSRVDLEREPAWLRAIVVQGYRELP

(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	0.352

(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	6lr0U	0.44	5.69	0.053	0.692	model1_6lr0U.pdb.gz
2	6vr4A	0.44	6.47	0.034	0.768	model1_6vr4A.pdb.gz
3	6traA	0.43	6.28	0.045	0.741	model1_6traA.pdb.gz
4	6ly5a	0.43	6.37	0.049	0.744	model1_6ly5a.pdb.gz
5	6l35A	0.43	6.29	0.053	0.741	model1_6l35A.pdb.gz
6	5twvB	0.43	5.85	0.023	0.689	model1_5twvB.pdb.gz
7	5svaB	0.43	5.48	0.017	0.650	model1_5svaB.pdb.gz
8	6rflB	0.43	5.62	0.033	0.664	model1_6rflB.pdb.gz
9	7astM	0.43	5.52	0.034	0.647	model1_7astM.pdb.gz
10	5sy1A	0.42	6.09	0.051	0.689	model1_5sy1A.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:0044822	1.00	poly(A) RNA 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	0.95	cellular process
GO:0044699	0.79	single-organism process
GO:0044763	0.75	single-organism cellular process
GO:0016043	0.69	cellular component organization
GO:0006996	0.68	organelle organization
GO:0008152	0.67	metabolic process
GO:0044260	0.66	cellular macromolecule metabolic process
GO:0044238	0.65	primary metabolic process
GO:0090304	0.63	nucleic acid metabolic process
GO:0034645	0.62	cellular macromolecule biosynthetic process
GO:0016070	0.54	RNA metabolic process
GO:0097659	0.53	nucleic acid-templated transcription
GO:0044767	0.53	single-organism developmental process
GO:0043933	0.50	macromolecular complex subunit 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:0043232	1.00	intracellular non-membrane-bounded organelle
GO:0044422	0.88	organelle part
GO:0044446	0.87	intracellular organelle part
GO:0044428	0.85	nuclear part
GO:0005730	0.83	nucleolus
GO:0005694	0.55	chromosome

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	5r1rA	0.380	6.43	0.052	0.668	1.17.4.1	NA
2	0.060	2vf4X	0.352	6.14	0.063	0.592	2.6.1.16	NA
3	0.060	2frvD	0.390	5.98	0.052	0.623	1.12.2.1	NA
4	0.060	3ebgA	0.365	6.04	0.037	0.616	3.4.11.-	NA
5	0.060	3b8eC	0.350	5.70	0.063	0.540	3.6.3.9	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	0.01	2xvuA	0.396	5.88	0.054	0.637	0.17	9DN	complex1.pdb.gz	201,203,258,263
2	0.01	2bxqA	0.400	5.87	0.063	0.637	0.15	P1Z	complex2.pdb.gz	254,257,258
3	0.01	1rke1	0.236	5.36	0.046	0.360	0.19	III	complex3.pdb.gz	125,126,130
4	0.01	3rgwL	0.400	5.92	0.015	0.633	0.23	NFU	complex4.pdb.gz	55,265,268
5	0.01	2xvvA	0.407	5.88	0.070	0.637	0.15	9DN	complex5.pdb.gz	205,257,261,262
6	0.01	2xsiA	0.400	5.79	0.064	0.630	0.19	9NE	complex6.pdb.gz	205,253,257
7	0.01	1t01A	0.262	4.34	0.048	0.356	0.16	III	complex7.pdb.gz	129,130,133,136,137,140,143,197,257
8	0.01	2xw0A	0.393	6.03	0.083	0.644	0.16	9NF	complex8.pdb.gz	203,258,262
9	0.01	2o01B	0.398	6.79	0.056	0.744	0.29	PQN	complex9.pdb.gz	199,203,206,256,257

	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.