D-I-TASSER P52849-D1

D-I-TASSER results for P52849-D1

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

Input Sequence in FASTA format

>P52849 (304 residues)
MLQLWKVVRPARQLELHRLILLLIAFSLGSMGFLAYYVSTSPKAKEPLPLPLGDCSSGGA
AGPGPARPPVPPRPPRPPETARTEPVVLVFVESAYSQLGQEIVAILESSRFRYSTELAPG
RGDMPTLTDNTHGRYVLVIYENLLKYVNLDAWSRELLDRYCVEYGVGIIGFFRAHEHSLL
SAQLKGFPLFLHSNLGLRDYQVNPSAPLLHLTRPSRLEPGPLPGDDWTIFQSNHSTYEPV
LLASLRPAEPAVPGPVLRRARLPTVVQDLGLHDGIQRVLFGHGLSFWLHKLIFVDAVAYL
TGKR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MLQLWKVVRPARQLELHRLILLLIAFSLGSMGFLAYYVSTSPKAKEPLPLPLGDCSSGGAAGPGPARPPVPPRPPRPPETARTEPVVLVFVESAYSQLGQEIVAILESSRFRYSTELAPGRGDMPTLTDNTHGRYVLVIYENLLKYVNLDAWSRELLDRYCVEYGVGIIGFFRAHEHSLLSAQLKGFPLFLHSNLGLRDYQVNPSAPLLHLTRPSRLEPGPLPGDDWTIFQSNHSTYEPVLLASLRPAEPAVPGPVLRRARLPTVVQDLGLHDGIQRVLFGHGLSFWLHKLIFVDAVAYLTGKR
Prediction	CCCCCSSHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCHHHHHHHHHHHHCCCSSSSSSCCCCCCCCCCSCCCCCCSSSSSSCCHHHHCCCCHHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCSCCCCCSSSSCCCCCCCSSSCCCCCCSSSSCCCCCCCCCCCCCCCSSSCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCSSSSCCCCHHHHHHHHHHHHHHHHHCCC
Confidence	9631101112147767899999999999999999998745853246898776566565545787334667866678877677776599996245555678999999861231799980698888731218985199999815788607787899999999999598589996499886431002884279984874333575689961577427862048999855356506898631369985167755567776544434337872686679417984798258999999999999984899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 \| \| \| \| \| \| \| \| \| \| \| \| \| \| \| MLQLWKVVRPARQLELHRLILLLIAFSLGSMGFLAYYVSTSPKAKEPLPLPLGDCSSGGAAGPGPARPPVPPRPPRPPETARTEPVVLVFVESAYSQLGQEIVAILESSRFRYSTELAPGRGDMPTLTDNTHGRYVLVIYENLLKYVNLDAWSRELLDRYCVEYGVGIIGFFRAHEHSLLSAQLKGFPLFLHSNLGLRDYQVNPSAPLLHLTRPSRLEPGPLPGDDWTIFQSNHSTYEPVLLASLRPAEPAVPGPVLRRARLPTVVQDLGLHDGIQRVLFGHGLSFWLHKLIFVDAVAYLTGKR
Prediction	6200020132146140210000012313321321111012143344545142352543744343342442446535345534543100001244135214301400533404130210254530140255741200000011024016135123510351055150000000215652133340440102022413043031246120020031562352514453013022444201001113244454334444454442110022323444031001025031000100000002303758
	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                 300

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

SS
Seq

CCCCCSSHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCCHHHHHHHHHHHHCCCSSSSSSCCCCCCCCCCSCCCCCCSSSSSSCCHHHHCCCCHHHHHHHHHHHHHHCCCSSSSSCCCCCCCCCCSCCCCCSSSSCCCCCCCSSSCCCCCCSSSSCCCCCCCCCCCCCCCSSSCCCCCCCCSSSSSSCCCCCCCCCCCCCCCCCCCSSSSSCCCCCCCCSSSSCCCCHHHHHHHHHHHHHHHHHCCC
MLQLWKVVRPARQLELHRLILLLIAFSLGSMGFLAYYVSTSPKAKEPLPLPLGDCSSGGAAGPGPARPPVPPRPPRPPETARTEPVVLVFVESAYSQLGQEIVAILESSRFRYSTELAPGRGDMPTLTDNTHGRYVLVIYENLLKYVNLDAWSRELLDRYCVEYGVGIIGFFRAHEHSLLSAQLKGFPLFLHSNLGLRDYQVNPSAPLLHLTRPSRLEPGPLPGDDWTIFQSNHSTYEPVLLASLRPAEPAVPGPVLRRARLPTVVQDLGLHDGIQRVLFGHGLSFWLHKLIFVDAVAYLTGKR

6nwzA

0.16

0.10

3.41

1.42

MapAlign

---------------------------------------------------------------------------------SVLSNILVIAKDS--SAASSATSGLNAYGIPYTTLLVPQAGVLPALNSSNVGNYGGIVVAAEVSYSALTTDQWNQLYAYQLEYGVRMVQFDV--------YPGPKFGASAVGGCCEQLLSFTTSDFPTAGLKTGATV-S-TEGLWHYPATISNSNTKEIAQFAPNAVT---------STASTAAVINNFD--GREQMAFFIGFATATSNYLQHAWITWLTRG-

6nwzA1

0.15

0.10

3.44

1.15

CEthreader

-------------------------------------------------------------------------------HGSVLSNILVIAK--DSSAASSATSGLNAYGIPYTTLLVPQAVGLPALNSSNVGNYGGIVVAAEVSYDYLTTDQWNQLYAYQLEYGVRMVQFDVY---PGPKFGASAVNGGCCNTGVEQLLSFTDTSDFPTAGLKTGATVSTEGLWHYPATISNSSNTKEIAQFAPNAVTS--------TASTAAVINN---FDGREQMAFFIGFATDATSNYLQHAWITWLTRG

6nwzA

0.18

0.12

3.95

4.92

HHsearch

-------------------------------------------------------------------------------HGSVLSNILVIAKDSSAA--SSATSGLNAYGIPYTTLLVPQAGGLPALNSSNVGNYGGIVVAAEVSYDALTTDQWNQLYAYQLEYGVRMVQFDYPPKFGASAVN-GGCNTGV-----EQLLSFTDTSDF---PTAGLKTGATVSEGLWHYPISNSSNTKEIAQFA--------PNAVTSTASTAAVINNF---DGREQMAFFIGFADWSATSNYLAWITWLTRGL

6nwzA

0.18

0.12

3.75

1.38

CNFpred

----------------------------------------------------------------------------------VLSNILVIAKD--SSAASSATSGLNAYGIPYTTLLVPQGVGLPALNSSNVGNYGGIVVAAEVSYDYLTTDQWNQLYAYQLEYGVRMVQFDVYPGPKFGASA-VEQLLSFTDTSDFPTAGLKTGATVSTE------------LWHYPATISNSSNTKEIAQFAPN--------AVTSTASTAAVINNF---DGREQMAFFIGFASATSNYLQHAWITWLTRGL

6nwzA1

0.13

0.09

3.07

1.00

DEthreader

----------------------------------------------------------------------------H--GS-VLSNILVIA-KDS-SAASSATSGLNAYGIPYTTLLVPAGVGLPALNSSNVGNYGGIVVAAEVSYQSLTTDQWNQLYAYQLEYGVRMVQFDV--------YPGPKFGASAVGGCCEQLLSFTDTSDFPTAGLKTGAT-VSTEGLWHYPATISNSNTKEIAQFAPNAVT---------STASTAAVINNF-D-GREQMAFFIGFASNYLQHAWITWLTRGLIFP

6nwzA

0.19

0.12

4.03

1.00

SPARKS-K

-------------------------------------------------------------------------------HGSVLSNILVIAK--DSSAASSATSGLNAYGIPYTTLLVPQAGVLPALNSSNVGNYGGIVVAAEVSYSALTTDQWNQLYAYQLEYGVRMVQFVYPGPKFGASAVNGGCLLSFTDTSDFPTAGLKTGATV------------STEGLWHYPATISNSNTKEIAQFA--------PNAVTSTASTAAVINNFD---GREQMAFFIGFATATSNYLQHAWITWLTRGL

6nwzA1

0.16

0.10

3.41

1.42

MapAlign

---------------------------------------------------------------------------------SVLSNILVIAKDS--SAASSATSGLNAYGIPYTTLLVPQAGVLPALNSSNVGNYGGIVVAAEVSYSALTTDQWNQLYAYQLEYGVRMVQFDV--------YPGPKFGASAVGGCCEQLLSFTTSDFPTAGLKTGATV-S-TEGLWHYPATISNSNTKEIAQFAPNAVT---------STASTAAVINNFD--GREQMAFFIGFATATSNYLQHAWITWLTRG-

6nwzA

0.17

0.12

3.80

1.11

CEthreader

-------------------------------------------------------------------------------HGSVLSNILVIAKD--SSAASSATSGLNAYGIPYTTLLVPQAGVLPALNSSNVGNYGGIVVAAEVSYDALTTDQWNQLYAYQLEYGVRMVQFDVYPGPKFGASAVNGGCCNTGVE---QLLSFTDTSDFPTAGLKTGATVSTEGLWHYPATISNSSNTKEIAQFA--------PNAVTSTASTAAVINNF---DGREQMAFFIGFATDATSNYLQHAWITWLTRG

6nwzA1

0.19

0.12

4.05

0.46

MUSTER

-------------------------------------------------------------------------------HGSVLSNILVIAKDS--SAASSATSGLNAYGIPYTTLLVPQAGGLPALNSSNVGNYGGIVVAAEVSYDYLTTDQWNQLYAYQLEYGVRMVQFDVYPGPKFASAVNGGC----CNTGVEQLLSFTDTSDF---PTAGLKTGATVSEGLWHYPASNSSNTKEIAQFA--------PNAVTSTASTAAVINN---FDGREQMAFFIGFATATSNYLQHAWITWLTRGL

6nwzA1

0.17

0.12

3.78

3.39

HHsearch

-------------------------------------------------------------------------------HGSVLSNILVIAKDSSA--ASSATSGLNAYGIPYTTLLVPQAGGLPALNSSNVGNYGGIVVAAEVSYDALTTDQWNQLYAYQLEYGVRMVQFDYPGPFGAS-AVNGGC---C-NTGVEQLLSFTDTSDF---PTAGLKTGATVSEGLWHYPATNSSNTKEIAQFAPNAV--------TSTASTAAVINNF---DGREQMAFFIGFADWSTSNYLQHWITWLTRGL

(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	0.6164

(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	6nwzA	0.62	1.93	0.148	0.668	model1_6nwzA.pdb.gz
2	6lvbA2	0.57	4.40	0.070	0.753	model1_6lvbA2.pdb.gz
3	1t3tA	0.57	4.73	0.081	0.770	model1_1t3tA.pdb.gz
4	4e5vA	0.55	3.37	0.110	0.658	model1_4e5vA.pdb.gz
5	4jqsA	0.55	3.49	0.137	0.655	model1_4jqsA.pdb.gz
6	1vcoA	0.55	4.75	0.043	0.750	model1_1vcoA.pdb.gz
7	1t0bG	0.54	3.39	0.121	0.648	model1_1t0bG.pdb.gz
8	2a9vD	0.48	3.58	0.066	0.589	model1_2a9vD.pdb.gz
9	2ad5B2	0.48	4.22	0.053	0.628	model1_2ad5B2.pdb.gz
10	1gpmA	0.47	4.02	0.086	0.605	model1_1gpmA.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:0008146	1.00	sulfotransferase activity
GO:0019213	0.91	deacetylase activity
GO:0015016	0.79	[heparan sulfate]-glucosamine N-sulfotransferase activity

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:0008152	0.93	metabolic process
GO:0071704	0.92	organic substance metabolic process
GO:0043170	0.91	macromolecule metabolic process
GO:1901576	0.90	organic substance biosynthetic process
GO:1901564	0.90	organonitrogen compound metabolic process
GO:1901135	0.90	carbohydrate derivative metabolic process
GO:0030203	0.89	glycosaminoglycan metabolic process
GO:0009059	0.89	macromolecule biosynthetic process
GO:1901137	0.79	carbohydrate derivative biosynthetic process
GO:0006024	0.78	glycosaminoglycan biosynthetic process
GO:0009987	0.71	cellular process
GO:0044237	0.67	cellular metabolic process
GO:0044260	0.64	cellular macromolecule metabolic process
GO:0006790	0.63	sulfur compound metabolic process
GO:0065007	0.62	biological regulation
GO:0050789	0.61	regulation of biological 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:0044444	1.00	cytoplasmic part
GO:0044422	0.78	organelle part
GO:0044446	0.77	intracellular organelle part
GO:0044431	0.74	Golgi apparatus part
GO:0016020	0.69	membrane
GO:0098588	0.63	bounding membrane of organelle
GO:0000139	0.62	Golgi membrane
GO:0043227	0.54	membrane-bounded organelle
GO:0043229	0.53	intracellular organelle
GO:0043231	0.52	intracellular membrane-bounded organelle

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	2d7jA	0.487	3.34	0.083	0.589	6.3.5.2	282
2	0.067	1i7sB	0.480	3.50	0.117	0.589	4.1.3.27	276
3	0.067	1i1qB	0.476	3.44	0.090	0.579	4.1.3.27	282
4	0.066	1r9gA	0.466	3.23	0.087	0.553	2.6.-.-	NA
5	0.066	2issD	0.465	3.08	0.088	0.543	2.6.-.-	169

	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	2nv2B	0.472	3.05	0.098	0.553	0.29	GLN	complex1.pdb.gz	140,168,281
2	0.01	1ce8A	0.448	5.66	0.068	0.697	0.11	IMP	complex2.pdb.gz	88,125,164,165
3	0.01	1bxrE	0.461	5.72	0.074	0.717	0.13	ANP	complex3.pdb.gz	103,137,139,266,293
4	0.01	1t36A	0.446	5.71	0.067	0.701	0.10	U	complex4.pdb.gz	88,89,125
5	0.01	1qdl0	0.485	3.60	0.071	0.602	0.25	III	complex5.pdb.gz	124,125,126,128,134
6	0.01	1m6vC	0.446	5.61	0.071	0.694	0.16	ADP	complex6.pdb.gz	138,140,144,145,167,188,280,281
7	0.01	1ce8A	0.448	5.66	0.068	0.697	0.16	ADP	complex7.pdb.gz	134,135,136,168
8	0.01	1a9xE	0.445	5.69	0.090	0.694	0.13	ORN	complex8.pdb.gz	136,140,277
9	0.01	1ox5A	0.491	3.69	0.090	0.609	0.16	1PR	complex9.pdb.gz	167,280,281
10	0.01	1a9xA	0.447	5.65	0.060	0.697	0.14	ADP	complex10.pdb.gz	157,158,159,236,270,271,272

	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.