D-I-TASSER P54849-D1

D-I-TASSER results for P54849-D1

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

Input Sequence in FASTA format

>P54849 (157 residues)
MLVLLAGIFVVHIATVIMLFVSTIANVWLVSNTVDASVGLWKNCTNISCSDSLSYASEDA
LKTVQAFMILSIIFCVIALLVFVFQLFTMEKGNRFFLSGATTLVCWLCILVGVSIYTSHY
ANRDGTQYHHGYSYILGWICFCFSFIIGVLYLVLRKK

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MLVLLAGIFVVHIATVIMLFVSTIANVWLVSNTVDASVGLWKNCTNISCSDSLSYASEDALKTVQAFMILSIIFCVIALLVFVFQLFTMEKGNRFFLSGATTLVCWLCILVGVSIYTSHYANRDGTQYHHGYSYILGWICFCFSFIIGVLYLVLRKK
Prediction	CHHHHHHHHHHHHHHHHHHHHHHCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHSCCCCCCCCSSSSHHHHHHHHHHHHHHHHHHHHHHHSCC
Confidence	9146799999999999999998436976961885555653154068986454455643489999999999999999999999998751246861159999999999999999998532012456763066435799999999999999998620039
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MLVLLAGIFVVHIATVIMLFVSTIANVWLVSNTVDASVGLWKNCTNISCSDSLSYASEDALKTVQAFMILSIIFCVIALLVFVFQLFTMEKGNRFFLSGATTLVCWLCILVGVSIYTSHYANRDGTQYHHGYSYILGWICFCFSFIIGVLYLVLRKK
Prediction	4333133133213213211200011231123443423230333134433343243444422400100000013113302211111213355442221012213312312321000001324455455231010011122013303211000000248
	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

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CHHHHHHHHHHHHHHHHHHHHHHCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHSCCCCCCCCSSSSHHHHHHHHHHHHHHHHHHHHHHHSCC
MLVLLAGIFVVHIATVIMLFVSTIANVWLVSNTVDASVGLWKNCTNISCSDSLSYASEDALKTVQAFMILSIIFCVIALLVFVFQLFTMEKGNRFFLSGATTLVCWLCILVGVSIYTSHYANRDGTQYHHGYSYILGWICFCFSFIIGVLYLVLRKK

5vhxE

0.13

4.43

1.33

DEthreader

RRGRALLAVALNLLALLFATTAFLTTYWCQGTQRFHTGI--WYSCEKCRSFIDLAPEKGVLWLSVVSEVLYILLLVVGFSLMCLELLHSDGLKLNAFAAVFTVLSGLLGMVAHMMYTQVFQVVSRHSWDYGWSFCLAWGSFTCCMAASVTTLNSYTK

6qkcI

0.21

0.20

6.47

2.42

SPARKS-K

--VQVLLTTIGAFAAFGLMTIAISTDYWLYTRG-LTHSGLWRICCLEVCVKINHFAELRVVRASSIFPILSAILLLLGGVCVAASRVYKSKRNIILGAGILFVAAGLSNIIGVIVYISANAGKNHYS--YGWSFYFGGLSFILAEVIGVLAVNIYIE

3x29A

0.20

0.19

6.11

1.16

MapAlign

--GLQLLGYFLALGGWVGIIASTALPQWKQSSYVGLYEGLWMSCASGQVQCKLYDGH---IQSARALMVVAVLLGFVAMVLSVVGMNPTAKSRVAISGGALFLLAGLCTLTAVSWYATLVTQEVNARYEFGPALFVGWASAGLAMLGGSFLAAT---

6akfA

0.21

0.20

6.48

0.95

CEthreader

SMGLEITGTSLAVLGWLCTIVCCALPMWRVSAFQITWEGLWMNCVVQQCKMYDSLLALQDLQAARALIVVSILLAAFGLLVALVGAQATAKAKITIVAGVLFLLAALLTLVAVSWSANTIIRDFAQKREMGAGLYVGWAAAALQLLGGALLAAS---

6qkcI

0.21

0.20

6.47

1.87

MUSTER

--VQVLLTTIGAFAAFGLMTIAISTDYWLYTRG-LTHSGLWRICCLGVCVKINHFYLLRVVRASSIFPILSAILLLLGGVCVAASRVYKSKRNIILGAGILFVAAGLSNIIGVIVYISANAGK--NHYSYGWSFYFGGLSFILAEVIGVLAVNIYIE

5b2gA

0.22

0.21

6.65

3.44

HHsearch

AYGLQVMGIALAVLGWLAVMLCCALPMWRVTAFQTIWEGLWMNCVVQQCKVYDSLALPQDLQAARALVIISIIVAALGVLLSVVG-DESAKAKTMIVAGVVFLLAGLMVIVPVSWTAHNIIQDFGQKREMGASLYVGWAASGLLLLGGGLLCCS---

5vhxE

0.15

5.11

1.78

FFAS-3D

--GRALLAVALNLLALLFATTAFLTTYWCQGTLRRFHTGIWYSCEEGEKCRSFIDLAKGVLWLSVVSEVLYILLLVVGFSLMCLELLHSSDGKLNAFAAVFTVLSGLLGMVAHMMYTQVFEDWRPHSWDYGWSFCLAWGSFTCCMAASVTTLNSYTK

6c14B

0.14

0.13

4.38

1.13

EigenThreader

SRAVGVMWGTLTICFSVLVMALFIQPYWIGDSVQAGYFGLFSYCSSELICKGGPLDFSSAFKTAMFFVALAMFLIIGSIICFSLFF-VCNTATVYKICAWMQLAAATGLMIGCLVYPDGW---GHCTIRWA--FMLAILSIGDALILSFLAFVL---

4p79A

0.22

6.83

1.22

CNFpred

SVAVETFGFFMSALGLLMLGLTLSNSYWRVST-NTIFENLWYSCATSNCWDFPSMALSGYVQGCRALMITAILLGFLGLFLGMVGLRAT-KAKLLAIAGTLHILAGACGMVAISWYAVNITTDFGTKYELGPALYLGWSASLLSILGGICVFSTAAA

6qkcI

0.21

0.20

6.29

1.33

DEthreader

--VQVLLTTIGAFAAFGLMTIAISTDYWLYT-RGLTHSGLWRICCLLKCVK-INHFLRVVRAS-SIFPILSAILLLLGGVCVAASRVYKSKRNIILGAGILFVAAGLSNIIGVIVYISAN-AG-KNHYSYGWSFYFGGLSFILAEVIGVLAVNIYIE

(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	0.9082

(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	6qkcI	0.87	1.97	0.205	0.962	model1_6qkcI.pdb.gz
2	5vhxE	0.86	2.01	0.147	0.994	model1_5vhxE.pdb.gz
3	6ov2A	0.86	2.27	0.188	0.968	model1_6ov2A.pdb.gz
4	6akfA	0.84	2.08	0.214	0.962	model1_6akfA.pdb.gz
5	4p79A	0.84	2.07	0.199	0.955	model1_4p79A.pdb.gz
6	6c14B	0.83	1.78	0.159	0.924	model1_6c14B.pdb.gz
7	3x29A	0.82	1.99	0.203	0.936	model1_3x29A.pdb.gz
8	5b2gA	0.81	2.47	0.199	0.949	model1_5b2gA.pdb.gz
9	5kk2E	0.77	2.38	0.088	0.943	model1_5kk2E.pdb.gz
10	6wxrB	0.75	3.04	0.118	0.975	model1_6wxrB.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:0005198	0.49	structural molecule activity
GO:0042802	0.47	identical protein binding
GO:0022857	0.38	transmembrane transporter activity
GO:0022891	0.36	substrate-specific transmembrane transporter activity
GO:0005102	0.36	receptor binding
GO:0015075	0.35	ion transmembrane transporter activity
GO:0046873	0.34	metal ion transmembrane transporter activity
GO:0015267	0.33	channel activity
GO:0044877	0.32	macromolecular complex binding
GO:0022843	0.32	voltage-gated cation channel activity
GO:0005262	0.32	calcium channel activity
GO:0032403	0.31	protein complex binding
GO:0019899	0.31	enzyme binding
GO:0019901	0.30	protein kinase 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:0044699	0.94	single-organism process
GO:0009987	0.91	cellular process
GO:0044763	0.89	single-organism cellular process
GO:0016043	0.82	cellular component organization
GO:0022607	0.81	cellular component assembly
GO:0032060	0.77	bleb assembly
GO:0008219	0.77	cell death
GO:0065007	0.65	biological regulation
GO:0050789	0.64	regulation of biological process
GO:0050794	0.61	regulation of cellular process
GO:0032501	0.55	multicellular organismal 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:0044464	0.96	cell part
GO:0016020	0.85	membrane
GO:0005886	0.82	plasma membrane
GO:0044424	0.62	intracellular part
GO:0044425	0.59	membrane part
GO:0043226	0.52	organelle
GO:0043227	0.50	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	0.128	3eabA	0.455	2.65	0.093	0.548	3.6.4.3	67,77,79
2	0.060	2epoA	0.581	3.84	0.039	0.809	3.2.1.52	NA
3	0.060	2wpnB	0.646	3.48	0.056	0.885	1.12.7.2	NA
4	0.060	2ix6A	0.589	3.76	0.075	0.834	1.3.3.6	NA
5	0.060	2pfdB	0.627	3.38	0.045	0.822	2.1.2.5 4.3.1.4	27,29,39

	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	2wpnB	0.592	3.99	0.058	0.847	0.72	SBY	complex1.pdb.gz	110,113,138,141,142
2	0.02	1cc1L	0.633	3.30	0.057	0.866	0.80	H2S	complex2.pdb.gz	97,99,100,148,151
3	0.01	2zkjA	0.606	3.21	0.054	0.815	0.40	UUU	complex3.pdb.gz	106,109,110,113,114,140,143,144,145
4	0.01	2bu7A	0.609	3.21	0.055	0.815	0.59	TF3	complex4.pdb.gz	64,113,116,117,120,134
5	0.01	1frvD	0.611	3.63	0.064	0.873	0.41	FEL	complex5.pdb.gz	12,78,145,148
6	0.01	1y8oA	0.613	3.01	0.047	0.815	0.56	RED	complex6.pdb.gz	107,113,116,134,137
7	0.01	2zdxB	0.602	3.07	0.055	0.796	0.43	P4A	complex7.pdb.gz	95,98,102,145,146,154
8	0.01	1jm6A	0.593	3.21	0.047	0.802	0.42	ADP	complex8.pdb.gz	110,113,114,137,139,141,142

	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.