D-I-TASSER A3QJZ7-D1

D-I-TASSER results for A3QJZ7-D1

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

Input Sequence in FASTA format

>A3QJZ7 (154 residues)
MKMSIRTPPRLLELAGRSLLRDQALAMSTLEELPTELFPPLFMEAFSRRCCEALKLMVQA
WPFRRLPLRPLIKMPCLEAFQAVLDGLDALLTQGVCPRRWKLQVLDLQDVCENFWMVWSE
AMARGSFLNAKRNKTPVQDCPRMRGQQPLTVFVE

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MKMSIRTPPRLLELAGRSLLRDQALAMSTLEELPTELFPPLFMEAFSRRCCEALKLMVQAWPFRRLPLRPLIKMPCLEAFQAVLDGLDALLTQGVCPRRWKLQVLDLQDVCENFWMVWSEAMARGSFLNAKRNKTPVQDCPRMRGQQPLTVFVE
Prediction	CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHCCCCCCCHHHHCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCSSSSCC
Confidence	9477899945999999997553445578899878988299999999658479999999968987577256505663578999996178876246775445763675125774434547886666776144311334456887666666389719
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MKMSIRTPPRLLELAGRSLLRDQALAMSTLEELPTELFPPLFMEAFSRRCCEALKLMVQAWPFRRLPLRPLIKMPCLEAFQAVLDGLDALLTQGVCPRRWKLQVLDLQDVCENFWMVWSEAMARGSFLNAKRNKTPVQDCPRMRGQQPLTVFVE
Prediction	7506464233015203430045442013104400430023004300454135103100532313302024027433241030003003112344344443513003034244521412343454432443356554374355364534040318
	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

CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHCCCCCCCHHHHCCCCCHHHHHHHHHHHHHHHHCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCCCCCCCCCSSSSCC
MKMSIRTPPRLLELAGRSLLRDQALAMSTLEELPTELFPPLFMEAFSRRCCEALKLMVQAWPFRRLPLRPLIKMPCLEAFQAVLDGLDALLTQGVCPRRWKLQVLDLQDVCENFWMVWSEAMARGSFLNAKRNKTPVQDCPRMRGQQPLTVFVE

1klxA

0.06

0.05

2.03

0.67

CEthreader

GGTVKKDLKKAIQYYVKACELNEMFGCLSLVSNSKQKLFQYLSKACELNSGNGCRFLGDFYENGKYVAAQYYSKACGLNDQDGCLILGYKQYAGKGVVKNEKQAVKTFEKACRLGSEDACGIL-------------------------------

6fesA

0.08

0.07

2.86

0.72

EigenThreader

AWEGHLGIVEVLLKNLHLAAYTGHIVEVLLKNGAG--VNAPLHLAAMWGHEEIVEVLLKNGADARAPEDLARDNGYESVARLARKEIIRAVVDELKELIQNV----NDDIKEVEKNPEDMEYWNKIYRLVHTMKEITETMGFSPVALVL----E

6lstA4

0.12

0.07

2.53

0.50

FFAS-3D

-KYPSPQVDQFSLWIADALTQSEDLIHLLVEFWEIRLYTIQLLEAVMATRPLKARSALISLPTSISTMVSLLDDMHEPIRDEAILLLMAVVND-------------------------------------------------------------

5cwnA

0.13

4.51

0.74

SPARKS-K

QAKKEGDPELVLEAAKVALRVAELAAKKKAAESALEVAKRLVEVASKEGDPELVLEAAKVARVAELAAKNGDKEVFKKAAESALEVAKRLVEVASKEGDPELVEEAAKVAEEVRKLAKKQGDEEVYEKARETAREVKEELKRVREEKGGWLEHH

3w3tA

0.12

0.06

2.29

0.56

CNFpred

--------DGVRAAGATLIPILLSCLLA-LVLLWHKASSKLIGGLMSEPMPEITQVYHNSLV---NGIKVMGNCLSEDQLAAFTKGVSANLTDTY-----------------------------------------------------------

3gjxA

0.08

0.07

2.78

1.00

DEthreader

SSKLGHITQAVNSCFPFLIPPAFKLVLDSIWAFGLQILFTLLQVAEEAQFQTYFCDILQHIVVHALAMFNLVEEGKITPNQFIQDYVANLLKSAFPHL--QVLFVGFSLNQDIPAFK---------------------EERETALRQAQKHQMS

4o1oA1

0.09

0.08

2.96

0.79

MapAlign

----------LEEMLTQAVQADIEQVRQLLERGA--DANFPLHSAVQMDSEDLVALLLKHGADPCLPFIIAGITGNVRLLQLLLPNFMEAAVVEALRFLYENGADVNMHRKTKQDQERIRKGGATALMDAAEKGHVGVVTILLH----------

3cw4A1

0.15

0.14

4.80

0.59

MUSTER

MMWEINGPESVLVNTYQWIIRNETVKIQWSQN-PTMLYNKMEFEPFQSAIRGQYSGFVRTL-FQQ--MRDVLGTFDTAQIIKLLPFAAAPPKQSVNVRGSGMRIL-VRGNSPVFNYNKATKRLTVLGKDAGTLTEDPDEGTAGVESAVLR----

1vt4I

0.19

6.05

0.68

HHsearch

IIMSKDAVSGTLRLFWTLLSKQEEMVQKFVEEVLRINYKFLMSPITEQRQPSMMTRMYDNQVFAKYNVSRLQ--PYLKLRQALLVALDVCLSYKVQKMDFKIFWLNLKNCNKLLYPNWTSRSDHSSNIKIQAERRLLKSKP-Y--ENCLLVLLN

6fesA

0.09

3.42

0.62

CEthreader

------GSDLGKKLLEAARAGQDDEVRILLANTADETGFTPLHLAAWEGHLGIVEVLLKNDERGHTPLHLAAYTGHLEIVEVLLKNPLHLAAMWGHEEIVEVLLADARAQDKFGKTPEDLARDNGYESVARLARKEIIRAVVDELKELIQNVND

(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	0.6402

(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	3m1iC2	0.56	3.97	0.075	0.818	model1_3m1iC2.pdb.gz
2	6c0fz	0.55	4.17	0.086	0.838	model1_6c0fz.pdb.gz
3	3feyA2	0.55	4.21	0.078	0.844	model1_3feyA2.pdb.gz
4	6emfA	0.55	4.18	0.115	0.831	model1_6emfA.pdb.gz
5	3gjxA3	0.55	4.26	0.061	0.831	model1_3gjxA3.pdb.gz
6	6mu1A	0.55	4.29	0.061	0.831	model1_6mu1A.pdb.gz
7	5t8vA	0.55	4.80	0.048	0.922	model1_5t8vA.pdb.gz
8	6g7eB	0.54	4.56	0.086	0.864	model1_6g7eB.pdb.gz
9	7luvC	0.54	4.16	0.055	0.805	model1_7luvC.pdb.gz
10	6zz6D1	0.54	4.55	0.100	0.883	model1_6zz6D1.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:0042974	1.00	retinoic acid receptor binding
GO:0003735	0.97	structural constituent of ribosome

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:0080090	1.00	regulation of primary metabolic process
GO:0060255	1.00	regulation of macromolecule metabolic process
GO:0031323	1.00	regulation of cellular metabolic process
GO:0009966	1.00	regulation of signal transduction
GO:0048518	0.98	positive regulation of biological process
GO:0034166	0.97	toll-like receptor 10 signaling pathway
GO:0045892	0.64	negative regulation of transcription, DNA-templated
GO:0051246	0.61	regulation of protein metabolic process
GO:0048387	0.52	negative regulation of retinoic acid receptor signaling pathway
GO:0045596	0.52	negative regulation of cell differentiation
GO:0043066	0.52	negative regulation of apoptotic process
GO:0008284	0.52	positive regulation of cell proliferation

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:0043231	1.00	intracellular membrane-bounded organelle
GO:0005737	1.00	cytoplasm
GO:0005886	0.97	plasma membrane
GO:0044444	0.80	cytoplasmic part
GO:0005634	0.79	nucleus
GO:0044446	0.69	intracellular organelle part
GO:0001669	0.51	acrosomal vesicle

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	1bwlA	0.485	4.60	0.073	0.805	1.6.99.1	NA
2	0.060	3ihyC	0.532	3.98	0.105	0.773	2.7.1.137	NA
3	0.060	2zoxA	0.504	4.28	0.063	0.773	3.2.1.21	NA
4	0.060	1dwaM	0.508	4.37	0.069	0.786	3.2.1.147	NA
5	0.060	1z1wA	0.512	4.21	0.060	0.805	3.4.11.-	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	0.01	2vggB	0.508	4.86	0.035	0.844	0.53	PGA	complex1.pdb.gz	54,57,59,84,85
2	0.01	1a49A	0.514	4.91	0.042	0.864	0.52	OXL	complex2.pdb.gz	16,19,45,46,47
3	0.01	1a49B	0.508	5.02	0.041	0.883	0.46	OXL	complex3.pdb.gz	57,59,85,86
4	0.01	2vggC	0.509	4.90	0.035	0.851	0.47	PGA	complex4.pdb.gz	56,57,84,86
5	0.01	2g50B	0.515	4.88	0.035	0.857	0.54	PYR	complex5.pdb.gz	16,19,46,47,54

	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.