D-I-TASSER Q9P2K2-D6

D-I-TASSER results for Q9P2K2-D6

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

Input Sequence in FASTA format

>Q9P2K2 (118 residues)
SYPVNITSIQEAEEYLSGELYKDLILYSSVSVLGLFSPTMKTAKEDFSEAGNYLKGYVIT
GIYSEEDVLLLSTKYAASLPALLLARHTEGKIESIPLASTHAQDIVQIITDALLEMFP

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| SYPVNITSIQEAEEYLSGELYKDLILYSSVSVLGLFSPTMKTAKEDFSEAGNYLKGYVITGIYSEEDVLLLSTKYAASLPALLLARHTEGKIESIPLASTHAQDIVQIITDALLEMFP
Prediction	CCCCSCCCHHHHHHHHCCCCHHHHCCCCCCSSSSSCCCCHHHHHHHHHHHHHHHCSSSSSSSSSCHHHHHHHHHCCCCCCSSSSSSCCCCCSSSSSCCCCCHHHHHHHHHHHHHCCCC
Confidence	9960127799999986186514405788715998327642579999999998712068998652327999998508999869998159883536875886288999999997631399
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| SYPVNITSIQEAEEYLSGELYKDLILYSSVSVLGLFSPTMKTAKEDFSEAGNYLKGYVITGIYSEEDVLLLSTKYAASLPALLLARHTEGKIESIPLASTHAQDIVQIITDALLEMFP
Prediction	8344414327404521535136413724413010112453651453045014303120110022463023006527141100001337745143141654404300420442517528
	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 AttentionPotential. 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

CCCCSCCCHHHHHHHHCCCCHHHHCCCCCCSSSSSCCCCHHHHHHHHHHHHHHHCSSSSSSSSSCHHHHHHHHHCCCCCCSSSSSSCCCCCSSSSSCCCCCHHHHHHHHHHHHHCCCC
SYPVNITSIQEAEEYLSGELYKDLILYSSVSVLGLFSPTMKTAKEDFSEAGNYLKGYVITGIYSEEDVLLLSTKYAASLPALLLARHTEGKIESIPLASTHAQDIVQIITDALLEMFP

3d6iA

0.14

0.13

4.32

1.33

DEthreader

-PVIEINDQEQFTYLTTTA-A---G--DKLIVLYFHTSWCKALKQVFEAISNESNSNVSFLSIDADENSEISELFEISVPYFIIIHK--GTIKELSG-A-DPKEYVSLLED-KNSVN-

4f9zD1

0.20

0.18

5.68

1.58

SPARKS-K

QEPTWLTDVPAAMEFIAA---------TEVAVIGFFQDLEIPAVPILHSMVQK-FPGVSFGISTDS---EVLTHYNITGNTICLFRLVDNEQLNLEDESIDATKLSRFIEINSLHM--

2l4cA

0.21

0.18

5.66

0.58

MapAlign

QEPTWLTDVPAAMEFIA---------ATEVAVIGFFQDLEIPAVPILHSMVQKFP-GVSFGIST--D-SEVLTHYNITGNTICLFRLVDNEQLNLDIESIDATKLSRFIEINSL----

2l4cA

0.20

0.17

5.43

0.43

CEthreader

QEPTWLTDVPAAMEFIAA---------TEVAVIGFFQDLEIPAVPILHSMVQKFP-GVSFGISTD---SEVLTHYNITGNTICLFRLVDNEQLNLEIESIDATKLSRFIEINSL----

4f9zD1

0.20

0.18

5.68

1.34

MUSTER

QEPTWLTDVPAAMEFIAA---------TEVAVIGFFQDLEIPAVPILHSMVQKF-PGVSFGISTD---SEVLTHYNITGNTICLFRLVDNEQLNLEIESIDATKLSRFIEINSLHM--

3ec3A1

0.20

0.17

5.42

1.63

HHsearch

PPSKEILTLKQVQEFLKGD---------DVVILGVFQGVGDPGYLQYQDAANTLREDYKFHHTFSTE---IAKFLKVSLGKLVL-QPYEPRHVDVQ-GSTEASAIKDYVVKHA-----

4f9zD1

0.21

0.19

5.91

1.42

FFAS-3D

QEPTWLTDVPAAMEFIAA---------TEVAVIGFFQDLEIPAVPILHSMVQKFPG-VSFGISTDSE---VLTHYNITGNTICLFRLVDNEQLNLEIESIDATKLSRFIEINSLHM--

3trqA3

0.08

3.00

0.70

EigenThreader

RSTLRKLKPESMYETW---EDD----MDGIHIVAFAEEADYEFLEILKSVAQDNNPDLSIIWIDPDDFPYWEKTFDIDLPQIGVVNVTDADSVWMEMDLPSAEELEDWLEDVLEGEIN

1a8yA

0.13

0.12

4.11

1.19

CNFpred

DPVELIEGERELQAFENI--------EDEIKLIGYFKNKDSEHYKAFKEAAEEFHPYIPFFATFD---SKVAKKLTLKLNEIDFYEAFMEEPVTIPDKPNSEEEIVNFVEEHRRSTLR

4f9zD

0.10

0.09

3.42

1.33

DEthreader

VMVTEY-N-PV--TV--IGLFNSV---IQIHLLLIMNKSYEENMHRYQKAAKLFQGKILFILVDGMENGKVISFFKLKLPALAIYQTLDDEWDTLPTAEVSVEHVQNFCDGFLSGK--

(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	0.8604

(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 AttentionPotential, 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	3d6iA	0.78	1.65	0.143	0.890	model1_3d6iA.pdb.gz
2	1x5dA	0.77	1.93	0.150	0.907	model1_1x5dA.pdb.gz
3	6yt3B1	0.76	2.08	0.103	0.907	model1_6yt3B1.pdb.gz
4	1xbsA	0.76	2.26	0.109	0.932	model1_1xbsA.pdb.gz
5	3f8uA	0.76	1.96	0.162	0.890	model1_3f8uA.pdb.gz
6	2pptA	0.76	1.67	0.137	0.864	model1_2pptA.pdb.gz
7	3d22A	0.76	2.12	0.110	0.924	model1_3d22A.pdb.gz
8	5nrlD	0.76	2.43	0.064	0.932	model1_5nrlD.pdb.gz
9	4f9zD	0.76	2.12	0.103	0.907	model1_4f9zD.pdb.gz
10	1thxA	0.75	1.77	0.126	0.873	model1_1thxA.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	0.78	catalytic activity
GO:0016491	0.72	oxidoreductase activity
GO:0015035	0.69	protein disulfide oxidoreductase activity
GO:0016671	0.51	oxidoreductase activity, acting on a sulfur group of donors, disulfide as acceptor

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	0.97	cellular process
GO:0033554	0.91	cellular response to stress
GO:0006457	0.91	protein folding
GO:0065007	0.82	biological regulation
GO:0050789	0.82	regulation of biological process
GO:0050794	0.81	regulation of cellular process
GO:0044699	0.81	single-organism process
GO:0034976	0.81	response to endoplasmic reticulum stress
GO:0008152	0.81	metabolic process
GO:0071704	0.78	organic substance metabolic process
GO:0044763	0.76	single-organism cellular process
GO:0044710	0.75	single-organism metabolic process
GO:0044281	0.74	small molecule metabolic process
GO:0065008	0.70	regulation of biological quality
GO:0055114	0.69	oxidation-reduction process
GO:0045454	0.69	cell redox homeostasis
GO:0006662	0.69	glycerol ether metabolic process
GO:0044237	0.63	cellular metabolic process
GO:0044238	0.60	primary metabolic process
GO:0043170	0.56	macromolecule metabolic process
GO:0044260	0.55	cellular macromolecule metabolic process
GO:0006807	0.54	nitrogen compound metabolic process
GO:0034641	0.53	cellular nitrogen compound metabolic process
GO:0042221	0.52	response to chemical
GO:0019538	0.52	protein metabolic process
GO:0006139	0.52	nucleobase-containing compound metabolic process
GO:1901576	0.51	organic substance biosynthetic process
GO:0070887	0.51	cellular response to chemical stimulus
GO:0044267	0.51	cellular protein metabolic process
GO:0006979	0.51	response to oxidative stress
GO:0006810	0.51	transport
GO:0006790	0.51	sulfur compound metabolic process
GO:1901564	0.50	organonitrogen compound metabolic process
GO:0071840	0.50	cellular component organization or biogenesis
GO:0044271	0.50	cellular nitrogen compound biosynthetic process
GO:0034599	0.50	cellular response to oxidative stress
GO:0006464	0.50	cellular protein modification process
GO:0000103	0.50	sulfate assimilation

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:0070062	1.00	extracellular exosome
GO:0005788	1.00	endoplasmic reticulum lumen

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	0.138	2vm1C	0.756	2.21	0.111	0.915	1.8.1.9	NA
2	0.131	2vimA	0.717	1.88	0.120	0.848	1.8.4.8	NA
3	0.127	1syrA	0.719	1.83	0.141	0.839	1.8.1.8	NA
4	0.119	1t4yA	0.572	2.62	0.082	0.754	2.7.13.3	75,90
5	0.116	2dj2A	0.734	2.61	0.105	0.890	5.3.4.1	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	0.03	1aiu0	0.732	1.79	0.139	0.856	0.45	III	complex1.pdb.gz	51,52,55,59,60,61,62
2	0.03	1syx0	0.756	2.34	0.100	0.932	0.43	III	complex2.pdb.gz	32,33,43,46,49,53,54,58
3	0.03	2o8v2	0.748	1.90	0.097	0.864	0.48	III	complex3.pdb.gz	48,49,50,52,62,63,95,96
4	0.02	3eu4A	0.585	2.73	0.139	0.763	0.44	CA	complex4.pdb.gz	2,3,52,56
5	0.02	2wgrA	0.636	2.88	0.114	0.848	0.49	POP	complex5.pdb.gz	34,35,44,50

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.