D-I-TASSER P20061-D1

D-I-TASSER results for P20061-D1

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

Input Sequence in FASTA format

>P20061 (160 residues)
MRQSHQLPLVGLLLFSFIPSQLCEICEVSEENYIRLKPLLNTMIQSNYNRGTSAVNVVLS
LKLVGIQIQTLMQKMIQQIKYNVKSRLSDVSSGELALIILALGVCRNCQQTLNTVLTEIS
QGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MRQSHQLPLVGLLLFSFIPSQLCEICEVSEENYIRLKPLLNTMIQSNYNRGTSAVNVVLSLKLVGIQIQTLMQKMIQQIKYNVKSRLSDVSSGELALIILALGVCRNCQQTLNTVLTEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI
Prediction	CCCCCCCCHHHHHHHCCCHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHCCCCCCHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCSCCCCCCCCCCCCCCCCC
Confidence	9853334289999861488999999628821257789999999825467761368999999999875699999999999961035514312338999999706665718999999998650876576689999998629851326998777678998779
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MRQSHQLPLVGLLLFSFIPSQLCEICEVSEENYIRLKPLLNTMIQSNYNRGTSAVNVVLSLKLVGIQIQTLMQKMIQQIKYNVKSRLSDVSSGELALIILALGVCRNCQQTLNTVLTEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI
Prediction	7454240201000321331430051035466312202320230243634544432312211201234255134402541374364431313333201100121455415411430153057341520220001123044312030544621466655254
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCHHHHHHHCCCHHHHHHHHCCCCCHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHHHHHHHCCCCCCHHHHHHHHHHHHHCCCCCCHHHHHHHHHHHCCCCCSCCCCCCCCCCCCCCCCC
MRQSHQLPLVGLLLFSFIPSQLCEICEVSEENYIRLKPLLNTMIQSNYNRGTSAVNVVLSLKLVGIQIQTLMQKMIQQIKYNVKSRLSDVSSGELALIILALGVCRNCQQTLNTVLTEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI

6ljaA

0.05

2.31

1.17

DEthreader

CRPLKEEISKIVDREEANVEALVRAYLKDEKYYREGINRLSEILSWQKFAGFNLSTLLSMSTSAYLKLLDNIRKIGDKFYNEYVH-RDNHVWQMTFRILTMAAFTDCYNEWISRLPGLHGGWHNGYHVNIRTLIEVPVFFRL-WYRCTTP-KERPA----

2bb5A3

0.24

0.21

6.42

1.21

SPARKS-K

-----------------------EMCEIPEMDSHLVEKLGQHLLPWRLSLEHLNPSIYVGLRLSSLQAGTKEDLYLHSLKLGYQQCLGKPSMGQLALYLLALRANTACLKARVALLASLQDGAFQNALMISQLLPVLNHKTYIDLIF-PDCLAPRVMLEP

7ad7A

0.09

3.52

0.82

MapAlign

GTLPVEARENSLYLTAFTVIGIRKAFCPLVKIDTALIKADNFLLENTLPATFTLAISAYALSLGDKTH-PQFRSIVSALKRESVPNTGTARMVETTAYALLTSLINYVNPVIKWLSEEQYGGGFYSTQDTINAIEGLEYSLLVKQSMDIDVSYKHKGALH

2pmvA3

0.24

0.22

6.83

0.74

CEthreader

---SPNAEASAFYGPSLAILALCQKNS--EATLPIAVRFAKTLLANSPFNVDTGAMATLALTCMYNLFGQVLKDIVEKISMKIKDNGIIGDIYSTGLAMQALSVTWNCKKTTDMILNEIKQGKFHNPMSIAQILPSLKGKTYLDVPQVTCSPD-------

2pmvA3

0.26

0.24

7.34

1.15

MUSTER

---SPNAEASAFYGPSLAILALCQKNS--EATLPIAVRFAKTLLANSSPFNVTGAMATLALTCMYNKIGQVLKDIVEKISMKIKDNGGDIYSTGLAMQALSVTPEWNCKKTTDMILNEIKQGKFHNPMSIAQILPSLKGKTYLDVPQ-VTCSPD------

4kkiA1

0.47

0.46

13.29

3.92

HHsearch

MEAHNGTPLTNYYQLSLDVLALCLFNGYSTAE---VVNHFTP-ENKNYQFSVDGAMAVLALTCVKKSLIIYTKSLVEKILSEKKENGNTFSTG-EAMQALFVSSDWNCQQTLNTVLTEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI

2pmvA3

0.24

0.23

7.00

1.50

FFAS-3D

---SPNAEASAFYGPSLAILALCQKNS--EATLPIAVRFAKTLLANSSPFNVDTGAMATALTCMYNGYRSLFGQVLKDIVEKINGIIGDIYSTGLAMQALSVTPEPNCKKTTDMILNEIKQGKFHNPMSIAQILPSLKGKTYLDVPQ-VTCSPD------

2pmvA

0.23

7.23

0.88

EigenThreader

APSSPNAEASAFYGPSLAILALCQKN--SEATLPIAVRFAKTLLANSSPFNDTGAMATLALTCMYNLFGQVLKDIVEKISMKIKDNGIIGDIYSTGLAMQALSVTPNCKKTTDMILNEIKQGKFHNPMSIAQILPSLKGKTYLDVPQVTCSPDTSASNIT

4kkiA

0.46

0.44

12.95

1.03

CNFpred

MEAHNGTPLTNYYQLSLDVLALCLFNG---YSTAEVVNHFTPENKNYYQFSVDGAMAVLALTCVK-NISIYTKSLVEKILSEKKENGLTFSTGEAMQALFVSS-DWNCQQTLNTVLTEISQGAFSNPNAAAQVLPALMGKTFLDINKDSSCVSASGNFNI

6shmA

0.10

3.67

1.17

DEthreader

LTSTFRENFN-YWWNAHMLDVLIDGYEGDESYLPKMKSLLEGIEVNKYENVFAMEWLGIACLRTYDQQKEVADLLWEETKQGWSTPSKNCSNGPAAIFALYLYEIQL--AK-YHLKDVDPEGLVWDFYNVGTYIGAANLQAIRYFTQLALNLKRNEFEF-

(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	0.665

(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	4kkiA	0.79	1.68	0.956	0.850	model1_4kkiA.pdb.gz
2	2bb5A	0.68	2.71	0.193	0.844	model1_2bb5A.pdb.gz
3	2pmvA	0.66	2.51	0.275	0.781	model1_2pmvA.pdb.gz
4	1a8qA	0.33	5.10	0.036	0.575	model1_1a8qA.pdb.gz
5	1xjlA	0.32	5.48	0.058	0.606	model1_1xjlA.pdb.gz
6	1hv8A	0.30	5.66	0.022	0.569	model1_1hv8A.pdb.gz
7	4ngbA	0.30	5.56	0.057	0.550	model1_4ngbA.pdb.gz
8	4y21A1	0.29	4.90	0.022	0.450	model1_4y21A1.pdb.gz
9	1yguB1	0.27	5.29	0.039	0.463	model1_1yguB1.pdb.gz
10	3qqmA	0.26	5.69	0.029	0.487	model1_3qqmA.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:0031419	1.00	cobalamin 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	1.00	single-organism process
GO:0015889	0.90	cobalamin transport
GO:0044763	0.86	single-organism cellular process
GO:0033013	0.86	tetrapyrrole metabolic process
GO:0006767	0.86	water-soluble vitamin metabolic process
GO:0009235	0.82	cobalamin metabolic 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:0044421	1.00	extracellular region part
GO:0005615	0.97	extracellular space
GO:0005576	0.81	extracellular region
GO:0044464	0.64	cell part
GO:0044424	0.60	intracellular part
GO:0043227	0.58	membrane-bounded organelle
GO:0044444	0.56	cytoplasmic part
GO:0043231	0.53	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	0.060	2vn4A	0.525	4.30	0.098	0.800	3.2.1.3	94
2	0.060	1iyxA	0.427	4.68	0.047	0.694	4.2.1.11	NA
3	0.060	1hxgA	0.433	4.85	0.068	0.713	4.2.3.9 4.1.99.7	NA
4	0.060	1n4pB	0.431	3.86	0.064	0.619	2.5.1.59 2.5.1.-	NA
5	0.060	1js4A	0.474	4.37	0.085	0.750	3.2.1.4	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	1jcqB	0.450	4.32	0.077	0.731	0.50	SUC	complex1.pdb.gz	96,99,100,103,145

	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.