D-I-TASSER P18054-D3

D-I-TASSER results for P18054-D3

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

Input Sequence in FASTA format

>P18054 (196 residues)
WNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSG
MEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVI
QIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEQLDWYAWVPNAPCTMRMPPP
TTKEDVTMATVMGSLP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| WNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLP
Prediction	CCCHHHHHHHHCCCCCCCCHHHHHHHHCHHHHHHHHHCCCCCCSSSSCCCCCCCCCCCHHHHCCCHHHHHHHHHCCSSSSCHHHHHCCCCCCCCCCCCSSCCCSSSSSSCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCC
Confidence	9868999998458998865557762234699999998099952026636541138898566255346999987198788521664165355335777363075799998589966379999517999999886438999983899999999983467778999998637999861358888801421999986488
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| WNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLP
Prediction	8742730360053542432640362044043003110122111003204524541503552453453045004733001010320341424425555422200000011267440201002022436754444411154661301000000000000101112130301010112221354243412143127437
	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

CCCHHHHHHHHCCCCCCCCHHHHHHHHCHHHHHHHHHCCCCCCSSSSCCCCCCCCCCCHHHHCCCHHHHHHHHHCCSSSSCHHHHHCCCCCCCCCCCCSSCCCSSSSSSCCCCCSSSSSSSSCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCHHHHHHHHHHHCC
WNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLP

4nreA2

0.34

10.08

1.33

DEthreader

LWSLNEMKRIF-NFRRTPAEHAFEHWQEDAFFASQFLNGLNPVLIRRCHYLPKNFPVTDAMVASGTSLQAELEKGSLFLVDHGILSGIQTNVINGKPQFSAAPMTLLYQSPGGPLLPLAIQLSQ--TPGPNSPIFLPTDDKWDWLLAKTWVRNAEFSFHEALTLLHSHLLPEVFTLALRQPHFITRYTLHINTLAR

2p0mA

0.58

16.70

4.24

SPARKS-K

WKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLAEVFTVATMRCLPSIHPVFKLIVPHLRYTL

4nreA

0.36

0.35

10.49

1.29

MapAlign

WRSLNEMKRIFNFRRTPAAEHAFEHWQEDAFFASQFLNGLNPVLIRRCHYLPKNFPVTDAMVASVLSLQAELEKGSLFLVDHGILSGIQTNVINGKPQFSAAPMTLLYQSPCGPLLPLAIQLSQTP--GPNSPIFLPTDDKWDWLLAKTWVRNAEFSFHEATHLLLPEVFTLATLRQLPHCHPLFKLLIPHTRYT-

3o8yA

0.38

0.37

11.05

1.11

CEthreader

WNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGANPVLIRRCTELPEKLPVTTEMVECSLSLEQEVQQGNIFIVDFELLDGIDANKTDPCLQFLAAPICLLYKNLANKIVPIAIQLNQIP--GDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGILPAVHPIFKLLVAHVRFTI

3d3lA

0.82

0.79

22.32

1.31

MUSTER

WNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELRAQLEKELQNGSLFEADFILLDG-----IPAEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEV-RCLPGLHPIFKFLIPHVQLLR

3dy5A

0.25

0.23

7.29

3.08

HHsearch

FTDERSYKAALVN-----LG-IGSLWHEDRWFGYQFLNGANPVILTRCDALPSNFPVTNEHVNAGKNLDEEIKDGHIYIVDFKVLVGAKSYGGEADIRYCAAPLALFYVNKLGHLMPIAIQINQPGPE---NPIWTPHEEEHDWMMAKFWLGVAESNFHQLNTHLTTESFALSTWRNLASAHPIFKLLQPHIYGVL

2p0mA2

0.64

0.60

17.06

2.16

FFAS-3D

WKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHLMA-----------EVFTVAT-MRCLP

3o8yA

0.38

11.18

1.68

EigenThreader

WNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGANPVLIRRCTELPEKLPVTTEMVECSLSLEQEVQQGNIFIVDFELLDGIDANKTDPTLQFLAAPICLLYKNLANKIVPIAIQLNQIP--GDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLVSEVFGIAMYRQLPAVHPIFKLLVAHVR-FT

3rdeA

0.59

16.97

3.00

CNFpred

WNSLDSFNRIFWSGQSKLAERVRDSWKEDALFGYQFLNGTNPMLLRHSVELPARLKFPPGMEELQAQLEKELQGGTLFEADFSLLDGIKANVILSSQQYLAVPLVMLKLQPDGKLLPMVIQLQLPREGSPLPPLFLPTDPPMVWLLAKCWVRSSDFQLHEL-GHLMAEVIAVATMRCLPSIHPIFKLLIPHFRYTM

4nreA

0.34

10.08

1.33

DEthreader

LWSLNEMKRIF-NFRRTPAEHAFEHWQEDAFFASQFLNGLNPVLIRRCHYLPKNFPVTDAMVASGTSLQAELEKGSLFLVDHGILSGIQTNVINGKPQFSAAPMTLLYQSPGGPLLPLAIQLSQ--TPGPNSPIFLPTDDKWDWLLAKTWVRNAEFSFHEALTLLHSHLLPEVFTLALRQPHFITRYTLHINTLAR

(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	0.7814

(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	4nreA	0.91	1.85	0.351	0.990	model1_4nreA.pdb.gz
2	3o8yA2	0.90	1.86	0.381	0.990	model1_3o8yA2.pdb.gz
3	3vf1A2	0.89	2.05	0.295	0.985	model1_3vf1A2.pdb.gz
4	2p0mA2	0.88	2.06	0.549	0.985	model1_2p0mA2.pdb.gz
5	5medA	0.88	2.17	0.225	0.975	model1_5medA.pdb.gz
6	4g32A	0.85	2.29	0.195	0.964	model1_4g32A.pdb.gz
7	1no3A	0.83	2.73	0.207	0.985	model1_1no3A.pdb.gz
8	5fx8A	0.82	2.23	0.197	0.934	model1_5fx8A.pdb.gz
9	5fnoA	0.82	2.34	0.205	0.944	model1_5fnoA.pdb.gz
10	3d3lA	0.80	2.37	0.749	0.903	model1_3d3lA.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:0016702	1.00	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0004052	0.63	arachidonate 12-lipoxygenase activity
GO:0005506	0.55	iron ion 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:0044710	0.89	single-organism metabolic process
GO:0071704	0.87	organic substance metabolic process
GO:0044763	0.87	single-organism cellular process
GO:0044237	0.87	cellular metabolic process
GO:0019752	0.86	carboxylic acid metabolic process
GO:0044255	0.85	cellular lipid metabolic process
GO:0006631	0.84	fatty acid metabolic process
GO:0006690	0.82	icosanoid metabolic process
GO:0033559	0.81	unsaturated fatty acid metabolic process
GO:0001676	0.77	long-chain fatty acid metabolic process
GO:0019372	0.76	lipoxygenase pathway
GO:0019369	0.75	arachidonic acid metabolic process
GO:1901576	0.74	organic substance biosynthetic process
GO:0065007	0.74	biological regulation
GO:0050789	0.74	regulation of biological process
GO:0044711	0.74	single-organism biosynthetic process
GO:0044249	0.74	cellular biosynthetic process
GO:0016053	0.73	organic acid biosynthetic process
GO:0050794	0.71	regulation of cellular process
GO:0008610	0.70	lipid biosynthetic process
GO:0046394	0.66	carboxylic acid biosynthetic process
GO:0048518	0.65	positive regulation of biological process
GO:0072330	0.64	monocarboxylic acid biosynthetic process
GO:0032501	0.64	multicellular organismal process
GO:0048522	0.63	positive regulation of cellular process
GO:0006633	0.63	fatty acid biosynthetic process
GO:0044707	0.62	single-multicellular organism process
GO:0065008	0.59	regulation of biological quality
GO:0048519	0.59	negative regulation of biological process
GO:0032879	0.55	regulation of localization
GO:0051121	0.54	hepoxilin metabolic process
GO:0048583	0.54	regulation of response to stimulus
GO:0042759	0.54	long-chain fatty acid biosynthetic process
GO:0051122	0.50	hepoxilin biosynthetic 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	1.00	cell part
GO:0044424	0.98	intracellular part
GO:0044444	0.87	cytoplasmic part
GO:0005829	0.83	cytosol
GO:0016020	0.78	membrane
GO:0043226	0.71	organelle
GO:0005886	0.68	plasma membrane
GO:0043229	0.58	intracellular organelle
GO:0005737	0.55	cytoplasm

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	3l4uA	0.399	5.62	0.035	0.709	3.2.1.20 3.2.1.3	36
2	0.060	5acnA	0.469	5.69	0.061	0.806	4.2.1.3	NA
3	0.060	2v3eA	0.408	5.29	0.047	0.658	3.2.1.45	NA
4	0.060	1wz2A	0.415	4.75	0.028	0.643	6.1.1.4	NA
5	0.060	1ie7C	0.401	5.66	0.031	0.684	3.5.1.5	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	0.06	3dy5A	0.769	2.36	0.229	0.867	0.11	HEM	complex1.pdb.gz	43,108,114,115,116
2	0.01	1xjfA	0.434	5.19	0.087	0.725	0.33	DTP	complex2.pdb.gz	34,79,80,108,109,114
3	0.01	3hfxA	0.425	5.62	0.064	0.719	0.23	152	complex3.pdb.gz	29,32,33,36
4	0.01	2akjA	0.423	5.58	0.043	0.750	0.36	SF4	complex4.pdb.gz	74,76,109
5	0.01	1xjnC	0.435	5.17	0.087	0.725	0.33	DTP	complex5.pdb.gz	37,46,77
6	0.01	1nisA	0.468	5.68	0.061	0.801	0.10	NTC	complex6.pdb.gz	35,37,38

	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.