D-I-TASSER O43674-D1

D-I-TASSER results for O43674-D1

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

Input Sequence in FASTA format

>O43674 (189 residues)
MAAMSLLRRVSVTAVAALSGRPLGTRLGFGGFLTRGFPKAAAPVRHSGDHGKRLFVIRPS
RFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRW
IARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELID
HSPKATPDN

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MAAMSLLRRVSVTAVAALSGRPLGTRLGFGGFLTRGFPKAAAPVRHSGDHGKRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN
Prediction	CCHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCCCCSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHSSSSCCSSCCCCCCCCCCCSSSSCCCHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSCCCCHHHHHCCCCCCCCC
Confidence	914677888778889987136544434677732357764443203227888524886374248999999999999986789999998763255030240599999976425424826899999817985799999999999999999999999999999997568774254057815542475579999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MAAMSLLRRVSVTAVAALSGRPLGTRLGFGGFLTRGFPKAAAPVRHSGDHGKRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN
Prediction	620111133333431332344414442434413343144343324334534443131314422242034102111111332211121121101131413722742416314236230320003202544454024201303435433513422540462156455241121433445125335544488
	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

CCHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCCCCSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHSSSSCCSSCCCCCCCCCCCSSSSCCCHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCSSSCCCCHHHHHCCCCCCCCC
MAAMSLLRRVSVTAVAALSGRPLGTRLGFGGFLTRGFPKAAAPVRHSGDHGKRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN

5u1sA

0.04

0.03

1.65

0.83

DEthreader

----HH-MW-GHINSTVKQHIFLE----NSSEIMHLLYISSMDI-AKIHNLMYIVLNKIFNESAKLNIKAEYMPKNVINRVHNMWQKVMSQ-LEEDPF--G-------FES--KFAL--LT-FCPIGLILFPEATKKLLSIINESNQTTSVVTNKI-KT--------NGDL--EK--EGEQYVRSKEIK

5xtca

1.00

0.73

20.44

2.10

SPARKS-K

---------------------------------------------------KRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN

4bwzA

0.11

3.86

0.61

MapAlign

AVLGVALPFLGGYLYGLEIGFETLPALFLGTALVATSVGITARVLQELGVLSRPYSRIILGAAVIDDVLGLIVLACVLIVLSVVFVGLAVFLSALGMAALAASIGLAPIVGAFLGGMLLSEVREKYRLEEPIFAIESFLAPIFAGTVVTVIAILGKVLGGFLGTVGCGMAPRGEVGLIVAALGLKAGAV

4wu0A

0.09

3.43

0.41

CEthreader

NIDHLNNGKILITLFKETGKEKYRKALINLRKQIDNHPRTKENVFWHKNIYPHQIWLDGLYMGATFYAKYVKEFEKEFDDITHQFIITEKNLLYHAYDESKTEPWSNSETGLSPHFWGRAMGWYVMALADTIEVLPKNHKDRNALIKILNNCVTALLKVQDNASKVWYQVLDEIVYALLKGVRLGYLPE

5xtca

1.00

0.73

20.44

1.89

MUSTER

---------------------------------------------------KRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN

5lnkW

0.82

0.60

17.02

7.51

HHsearch

--------------------------------------------------GKRLFIIKPSGFYDKRFLKLLRFYILLTGIPVVIGITLINVFIGEAELAEIPEGYVPEHWEYFKHPISRWIARTFFDAPEKNYERTMAILQIESEKAELRLKELEVRRLMRAKGDGPWFQYPTIDKALIDHSPKATPDN

5lnkW

0.82

0.60

17.02

2.46

FFAS-3D

--------------------------------------------------GKRLFIIKPSGFYDKRFLKLLRFYILLTGIPVVIGITLINVFIGEAELAEIPEGYVPEHWEYFKHPISRWIARTFFDAPEKNYERTMAILQIESEKAELRLKELEVRRLMRAKGDGPWFQYPTIDKALIDHSPKATPDN

3epsA

0.08

0.07

2.96

0.57

EigenThreader

DAEFLLRVKEHYTRAESFFNSVYCRLFDHRSLTPERLFIFSSQPERRFRTIPLRLHWQN-KSRDIHYIIRHLTETLGPENLSKAEASIVFGFARSYFMVYAPLLPGKTTAELYMAIGCQKHAKTESYREYLV---YLQGAHVRACYQLVKEALMELLLQEA---AEKITDLGVEGQQLRDAIEEYGNAI

5xtca

1.00

0.73

20.44

1.24

CNFpred

---------------------------------------------------KRLFVIRPSRFYDRRFLKLLRFYIALTGIPVAIFITLVNVFIGQAELAEIPEGYVPEHWEYYKHPISRWIARNFYDSPEKIYERTMAVLQIEAEKAELRVKELEVRKLMHVRGDGPWYYYETIDKELIDHSPKATPDN

6b5bA

0.03

1.48

0.83

DEthreader

LEGSGTTFLKRIAFWFLVQVCLLI-LGTSLEI--QEKTLGFQFAVTELLQLGLLVHLLIQFLRGKLRSLPKLEIEFVTKCSMEQELLLTPEQLF--------------GKPDVLSVL--SIRTFHLKCDFLRCFKDQQFPDTGDGIHQVA-------------------IEARAAT-SG--G-FQKL--

(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	0.4714

(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	3h9bA	0.47	5.03	0.052	0.772	model1_3h9bA.pdb.gz
2	1ivsA	0.47	5.39	0.088	0.809	model1_1ivsA.pdb.gz
3	5twvB	0.47	4.68	0.077	0.704	model1_5twvB.pdb.gz
4	6a93A	0.46	4.66	0.062	0.688	model1_6a93A.pdb.gz
5	4ib4A	0.46	4.52	0.049	0.682	model1_4ib4A.pdb.gz
6	3tunA	0.46	5.38	0.072	0.788	model1_3tunA.pdb.gz
7	3nz4A	0.46	5.22	0.036	0.746	model1_3nz4A.pdb.gz
8	2v0gA	0.46	5.41	0.045	0.794	model1_2v0gA.pdb.gz
9	2d5bA	0.46	5.33	0.045	0.783	model1_2d5bA.pdb.gz
10	5w1hA4	0.46	4.98	0.057	0.714	model1_5w1hA4.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:0008137	1.00	NADH dehydrogenase (ubiquinone) 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:0044699	1.00	single-organism process
GO:0008152	0.94	metabolic process
GO:0044710	0.92	single-organism metabolic process
GO:0009987	0.84	cellular process
GO:0044237	0.82	cellular metabolic process
GO:0055114	0.81	oxidation-reduction process
GO:0044763	0.81	single-organism cellular process
GO:0006091	0.79	generation of precursor metabolites and energy
GO:0022904	0.78	respiratory electron transport chain
GO:0016043	0.76	cellular component organization
GO:0006120	0.76	mitochondrial electron transport, NADH to ubiquinone
GO:0032981	0.75	mitochondrial respiratory chain complex I assembly

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:0044446	0.97	intracellular organelle part
GO:0044429	0.89	mitochondrial part
GO:0044425	0.85	membrane part
GO:0032991	0.82	macromolecular complex
GO:1902494	0.81	catalytic complex
GO:0098800	0.81	inner mitochondrial membrane protein complex
GO:0005747	0.80	mitochondrial respiratory chain complex I
GO:0043231	0.75	intracellular membrane-bounded organelle
GO:0005739	0.73	mitochondrion
GO:0044428	0.64	nuclear part
GO:0005654	0.63	nucleoplasm
GO:0016020	0.55	membrane
GO:0031090	0.52	organelle membrane
GO:0031966	0.51	mitochondrial 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	1dgjA	0.421	5.83	0.049	0.804	1.2.-.-	NA
2	0.060	1bgwA	0.438	5.23	0.017	0.709	5.99.1.3	NA
3	0.060	2aj4A	0.426	5.62	0.048	0.746	2.7.1.6	NA
4	0.060	1jnrA	0.419	5.85	0.068	0.778	1.8.99.2	NA
5	0.060	1pg0A	0.417	5.53	0.061	0.720	6.1.1.10	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:

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	0.01	2zueA	0.453	5.05	0.040	0.735	0.16	ANP	complex1.pdb.gz	102,103,106,109,111,112
	2	0.01	2v0cA	0.308	6.05	0.048	0.587	0.14	ANZ	complex2.pdb.gz	92,109,110

	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.