D-I-TASSER A0A3B3IT33-D3

D-I-TASSER results for A0A3B3IT33-D3

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

Input Sequence in FASTA format

>A0A3B3IT33 (131 residues)
HRNLNMATNRIRCWKDYVSLRIEAIRAEYHKMVAFFHEEEQRHLERLQKEGEDIFQQLNE
SKARMEHSRELLRGMYEDLRQMCHKAVVELFQSFGDILQRYESLLLQVSEPVNPEFSAGP
IIGLMDRLKGF

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| HRNLNMATNRIRCWKDYVSLRIEAIRAEYHKMVAFFHEEEQRHLERLQKEGEDIFQQLNESKARMEHSRELLRGMYEDLRQMCHKAVVELFQSFGDILQRYESLLLQVSEPVNPEFSAGPIIGLMDRLKGF
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCHHHHHHCC
Confidence	85089999999999999999999999999999999999999999999999999999999999999999999999999999998298589987110133225652268997779444568987599997639
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| HRNLNMATNRIRCWKDYVSLRIEAIRAEYHKMVAFFHEEEQRHLERLQKEGEDIFQQLNESKARMEHSRELLRGMYEDLRQMCHKAVVELFQSFGDILQRYESLLLQVSEPVNPEFSAGPIIGLMDRLKGF
Prediction	85436414631540363055335403420540351056225421540462455326415622540354253244015302631663424004424412521451416415313471433405302523675
	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

                   |                   |                   |                   |                   |                   |

SS
Seq

CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHHHCCHHHHHHHHHCCCCCCCCCCCCCCCCCCCHHHHHHCC
HRNLNMATNRIRCWKDYVSLRIEAIRAEYHKMVAFFHEEEQRHLERLQKEGEDIFQQLNESKARMEHSRELLRGMYEDLRQMCHKAVVELFQSFGDILQRYESLLLQVSEPVNPEFSAGPIIGLMDRLKGF

4nqjA

0.14

4.66

1.33

DEthreader

LQLRNMQKEAIAAHKENKLHLQQHVSMEFLKLHQFLHSKEKDILTELREEGKALNEEMELNLSQLQEQCLLAKDMLVSIQAKTEQSFLKDITTLLHSLEQGMKVLATRE-LISR-KLNLGYKGPIQY----

4cg4A1

0.15

5.12

1.24

MUSTER

EEQRSYGEEKAVSFLKQTEALKQRVQRKLEQVYYFLEQQEHFFVASLEDVGQMVGQIRKAYDTRVSQDIALLDALIGELEAKECQSEWELLQDIGDILHRAKTVPVPEKWTTPQEIKHQKSEFVEKSTKYF

4cg4A1

0.15

5.12

3.00

HHsearch

EEQRSYGEEKAVSFLKQTEALKQRVQRKLEQVYYFLEQQEHFFVASLEDVGQMVGQIRKAYDTRVSQDIALLDALIGELEAKECQSEWELLQDIGDILHRAKTVPVPEKWTTPQEIQKIQSEFVEKSTKYF

4cg4A1

0.15

5.12

1.46

FFAS-3D

EEQRSYGEEKAVSFLKQTEALKQRVQRKLEQVYYFLEQQEHFFVASLEDVGQMVGQIRKAYDTRVSQDIALLDALIGELEAKECQSEWELLQDIGDILHRAKTVPVPEKWTTPQEIKQKKSEFVEKSTKYF

6z9lA4

0.04

2.03

1.33

DEthreader

AEAEKVKAEKEQAAKEAELANKQKEEAKAKDQKTKDDQAVADQQTVVTTSQEKVTDAKADTAAKQADLTAKENALKDKQAATKQAQNLNKLAAQQAESDAQQARSASQATATQTAEKEVHKATLANLQATK

4tqlA1

0.13

4.50

0.95

SPARKS-K

KQMVQELEKARDRMEKLYKEMVELIQKAIELMRKIFQEVKQEVEKAIEELLEKLKQIMQEAKQKMEKLLKQLKEEMKKMKEKMEKLLKEMKQRMEEVKKKIKK-NIDDLKKIAEDLAEENIKEAKKIAEQL

4akvA

0.05

2.44

0.66

MapAlign

KRRLILWMDHMTGFQHFKQWKMGKRRAELQDVEDRVDTFKAFSKKMDDSVLQLSTVASELVRKHVGFRKEFQKLGSAFQAISHSFQEALNSAISHTGRTYEAIGEMFALFQMLDTLSLYQGLLSNFPDIIH

6tpiA1

0.09

0.08

2.95

0.48

CEthreader

---------------LKSIQADIAAKERAVRQKQQQRASLLAQLKKQEEAISEATRKLRETQNTLNQLNKQIDEMNASIAKLEQQQTREEVAMQRAELEEKQSEQQTLLYEQQQAKLTQALNERKKTLAGL

4nqjA

0.15

4.91

1.01

MUSTER

QTLRNMQKEAIAAHKENKLHLQQHVSMEFLKLHQFLHSKEKDILTELREEGKALNEEMELNLSQLQEQCLLAKDMLVSIQAKTEQNSFDFLKDITTLLHSLEQGVLATRELISRKLNL-QYMVWREMQDTL

4cg4A

0.15

4.92

2.18

HHsearch

EEQRSYGEEKAVSFLKQTEALKQRVQRKLEQVYYFLEQQEHFFVASLEDVGQMVGQIRKAYDTRVSQDIALLDALIGELEAKECQSEWELLQDIGDILHRAKTVPVPEKWTTPQEIKQKQTKYFSETMEMF

(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	0.5783

(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	2eflA	0.77	2.55	0.101	0.985	model1_2eflA.pdb.gz
2	4wpcA	0.77	2.37	0.092	0.970	model1_4wpcA.pdb.gz
3	3qweA	0.76	2.62	0.109	0.985	model1_3qweA.pdb.gz
4	5c1fA	0.75	2.81	0.053	0.992	model1_5c1fA.pdb.gz
5	4ckgA	0.75	2.14	0.063	0.901	model1_4ckgA.pdb.gz
6	4cg4A	0.75	3.12	0.137	1.000	model1_4cg4A.pdb.gz
7	2efkA	0.74	2.77	0.125	0.977	model1_2efkA.pdb.gz
8	4wpeA	0.71	2.81	0.046	0.939	model1_4wpeA.pdb.gz
9	2q13A1	0.62	3.62	0.063	0.885	model1_2q13A1.pdb.gz
10	3i2wB	0.58	2.69	0.068	0.748	model1_3i2wB.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:0003824	0.78	catalytic activity
GO:0004842	0.77	ubiquitin-protein transferase activity
GO:0004871	0.63	signal transducer activity
GO:0008329	0.58	signaling pattern recognition receptor 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:0065007	0.95	biological regulation
GO:0050789	0.95	regulation of biological process
GO:0050794	0.92	regulation of cellular process
GO:0048518	0.85	positive regulation of biological process
GO:0048583	0.83	regulation of response to stimulus
GO:0009987	0.83	cellular process
GO:0065009	0.82	regulation of molecular function
GO:0080090	0.81	regulation of primary metabolic process
GO:0060255	0.81	regulation of macromolecule metabolic process
GO:0048522	0.81	positive regulation of cellular process
GO:0044093	0.81	positive regulation of molecular function
GO:0031323	0.81	regulation of cellular metabolic process
GO:0009966	0.81	regulation of signal transduction
GO:0043900	0.80	regulation of multi-organism process
GO:1902531	0.76	regulation of intracellular signal transduction
GO:0010468	0.75	regulation of gene expression
GO:2001141	0.74	regulation of RNA biosynthetic process
GO:0006355	0.73	regulation of transcription, DNA-templated
GO:0051090	0.69	regulation of sequence-specific DNA binding transcription factor activity
GO:0031347	0.69	regulation of defense response
GO:0016567	0.69	protein ubiquitination
GO:0002682	0.69	regulation of immune system process
GO:0032101	0.68	regulation of response to external stimulus
GO:0051091	0.67	positive regulation of sequence-specific DNA binding transcription factor activity
GO:0002831	0.66	regulation of response to biotic stimulus
GO:0002376	0.65	immune system process
GO:0051246	0.64	regulation of protein metabolic process
GO:0032268	0.63	regulation of cellular protein metabolic process
GO:0009967	0.63	positive regulation of signal transduction
GO:0031399	0.62	regulation of protein modification process
GO:0000209	0.62	protein polyubiquitination
GO:1902533	0.58	positive regulation of intracellular signal transduction
GO:0051092	0.58	positive regulation of NF-kappaB transcription factor activity
GO:0031325	0.57	positive regulation of cellular metabolic process
GO:0010604	0.57	positive regulation of macromolecule metabolic process
GO:0051247	0.56	positive regulation of protein metabolic process
GO:0050776	0.56	regulation of immune response
GO:0043123	0.56	positive regulation of I-kappaB kinase/NF-kappaB signaling
GO:0045088	0.55	regulation of innate immune response
GO:0032270	0.55	positive regulation of cellular protein metabolic process
GO:0001932	0.55	regulation of protein phosphorylation
GO:0031349	0.54	positive regulation of defense response
GO:0002684	0.54	positive regulation of immune system process
GO:0001934	0.54	positive regulation of protein phosphorylation
GO:0050896	0.52	response to stimulus
GO:0045089	0.51	positive regulation of innate immune response
GO:0070534	0.50	protein K63-linked ubiquitination

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:0044424	1.00	intracellular part
GO:0043229	0.98	intracellular organelle
GO:0044444	0.95	cytoplasmic part
GO:0005737	0.78	cytoplasm
GO:0043231	0.77	intracellular membrane-bounded organelle
GO:0032991	0.75	macromolecular complex
GO:0043232	0.74	intracellular non-membrane-bounded organelle
GO:0044446	0.71	intracellular organelle part
GO:0030529	0.59	intracellular ribonucleoprotein complex
GO:0000932	0.57	cytoplasmic mRNA processing body
GO:0016020	0.53	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	0.103	1z56A	0.511	1.85	0.079	0.580	6.5.1.1	NA
2	0.066	2h8nA	0.459	1.63	0.044	0.519	3.5.1.98	NA
3	0.060	1y2mB	0.511	4.31	0.081	0.817	4.3.1.24	NA
4	0.060	1up8A	0.443	4.29	0.089	0.733	1.11.1.18	NA
5	0.060	1w07B	0.486	3.48	0.056	0.656	1.3.3.6	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	1h8bA	0.202	3.93	0.045	0.290	0.25	III	complex1.pdb.gz	96,97,100,101,104

	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.