D-I-TASSER O43323-D3

D-I-TASSER results for O43323-D3

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

Input Sequence in FASTA format

>O43323 (70 residues)
ASFVAVETEWPPRKLLLTPWHLVFAARGPAPAPGDFAPVFARRLRAGDSVLAPGGDALRP
ARVARVAREE

Predicted Secondary Structure

Sequence	20 40 60 \| \| \| ASFVAVETEWPPRKLLLTPWHLVFAARGPAPAPGDFAPVFARRLRAGDSVLAPGGDALRPARVARVAREE
Prediction	CCSSSSSSCCCCCSSSSCHHHSSSSCCCCCCCCCCCCSHHHCCCCCCCSSSSSCCCCSSSSSSSSSSSCC
Confidence	9279999489981787464454876168899976621011104899919999479955478999999429
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 \| \| \| ASFVAVETEWPPRKLLLTPWHLVFAARGPAPAPGDFAPVFARRLRAGDSVLAPGGDALRPARVARVAREE
Prediction	8423303056444323012300000144456545523331044144422010345751444314404468
	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

                   |                   |                   |

SS
Seq

CCSSSSSSCCCCCSSSSCHHHSSSSCCCCCCCCCCCCSHHHCCCCCCCSSSSSCCCCSSSSSSSSSSSCC
ASFVAVETEWPPRKLLLTPWHLVFAARGPAPAPGDFAPVFARRLRAGDSVLAPGGDALRPARVARVAREE

6tyyA

0.32

0.30

9.04

1.33

DEthreader

QNFVQLHTD-GGAVLTVTPAHLVSVWQPES---QKLTFVFADRIEEKNQVLVRDVGELRPQRVVKVGSVR

6tyyA

0.32

0.30

9.04

1.24

SPARKS-K

QNFVQLHTD-GGAVLTVTPAHLVSVWQPESQ---KLTFVFADRIEEKNQVLVRDVEELRPQRVVKVGSVR

6tyyA

0.32

0.30

9.04

1.24

MapAlign

QNFVQLHTDG-GAVLTVTPAHLVSVWQP---ESQKLTFVFADRIEEKNQVLVDETGELRPQRVVKVGSVR

6tyyA

0.32

0.30

9.04

1.08

CEthreader

QNFVQLHTDG-GAVLTVTPAHLVSVWQPES---QKLTFVFADRIEEKNQVLVRDVGELRPQRVVKVGSVR

6tyyA

0.33

0.31

9.43

0.73

MUSTER

QNFVQLHTDG-GAVLTVTPAHLVSVWQ---PESQKLTFVFADRIEEKNQVLVRDVGELRPQRVVKVGSVR

6tyyA

0.32

0.30

9.04

1.43

HHsearch

QNFVQLHTDG-GAVLTVTPAHLVSVWQPESQ---KLTFVFADRIEEKNQVLVRDVGELRPQRVVKVGSVR

6tyyA

0.32

0.30

9.04

0.69

FFAS-3D

QNFVQLHTDGG-AVLTVTPAHLVSVWQPES---QKLTFVFADRIEEKNQVLVRDVEELRPQRVVKVGSVR

4o1rA

0.13

0.11

3.94

0.80

EigenThreader

KPLFTLTTRLG-RKIRATGNHKFLTIN---------GWKRLDELTPKEHLALPSGSDIYWDEIVSITYSG

1at0A

0.32

0.30

9.04

1.32

CNFpred

QNFVQLHTDG-GAVLTVTPAHLVSVWQPE---SQKLTFVFADRIEEKNQVLVRDVGELRPQRVVKVGSVR

1am2A

0.17

0.16

5.16

1.33

DEthreader

HPVYAVRTVE-GLRVTGTANHPLLCLVD-----PTLLWKLIDEIKPGDYAVIQRSARFYYAKVASVTDAG

(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	0.7867

(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	6tyyA	0.83	1.61	0.318	0.943	model1_6tyyA.pdb.gz
2	4o1sA	0.82	1.34	0.281	0.914	model1_4o1sA.pdb.gz
3	1am2A	0.81	1.36	0.162	0.914	model1_1am2A.pdb.gz
4	1dq3A	0.80	1.69	0.200	0.929	model1_1dq3A.pdb.gz
5	6rpqA2	0.79	1.35	0.188	0.914	model1_6rpqA2.pdb.gz
6	6rppA	0.78	1.54	0.250	0.914	model1_6rppA.pdb.gz
7	5o9iA	0.78	1.72	0.188	0.914	model1_5o9iA.pdb.gz
8	2jnqA	0.78	1.31	0.188	0.914	model1_2jnqA.pdb.gz
9	2lqmA	0.78	1.49	0.222	0.900	model1_2lqmA.pdb.gz
10	2cw7A	0.77	1.65	0.250	0.914	model1_2cw7A.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:0005509	1.00	calcium ion binding
GO:0008270	0.81	zinc ion binding
GO:0005102	0.71	receptor binding
GO:0005113	0.54	patched 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:0065007	0.97	biological regulation
GO:0050789	0.97	regulation of biological process
GO:0009987	0.92	cellular process
GO:0032502	0.91	developmental process
GO:0048856	0.90	anatomical structure development
GO:0044767	0.90	single-organism developmental process
GO:0044763	0.90	single-organism cellular process
GO:0050794	0.87	regulation of cellular process
GO:0080090	0.79	regulation of primary metabolic process
GO:0009889	0.78	regulation of biosynthetic process
GO:0030154	0.75	cell differentiation
GO:0048522	0.72	positive regulation of cellular process
GO:2000026	0.67	regulation of multicellular organismal development
GO:0060255	0.67	regulation of macromolecule metabolic process
GO:0048523	0.67	negative regulation of cellular process
GO:0045595	0.67	regulation of cell differentiation
GO:0031323	0.67	regulation of cellular metabolic process
GO:0051240	0.66	positive regulation of multicellular organismal process
GO:0051094	0.66	positive regulation of developmental process
GO:0045597	0.66	positive regulation of cell differentiation
GO:0042127	0.66	regulation of cell proliferation
GO:0031325	0.66	positive regulation of cellular metabolic process
GO:0010604	0.66	positive regulation of macromolecule metabolic process
GO:0010628	0.65	positive regulation of gene expression
GO:0006355	0.65	regulation of transcription, DNA-templated
GO:0009653	0.64	anatomical structure morphogenesis
GO:0008152	0.63	metabolic process
GO:0044237	0.61	cellular metabolic process
GO:0032501	0.61	multicellular organismal process
GO:0048598	0.60	embryonic morphogenesis
GO:0044707	0.60	single-multicellular organism process
GO:0009966	0.57	regulation of signal transduction
GO:0007165	0.55	signal transduction
GO:0042221	0.54	response to chemical
GO:0071704	0.51	organic substance metabolic process
GO:0009888	0.50	tissue development

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	0.93	cell part
GO:0044424	0.82	intracellular part
GO:0044421	0.77	extracellular region part
GO:0016020	0.64	membrane
GO:0005615	0.64	extracellular space
GO:0043226	0.61	organelle
GO:0043229	0.60	intracellular organelle
GO:0043227	0.60	membrane-bounded organelle
GO:0043231	0.59	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	0.066	1mi8A	0.743	1.47	0.100	0.857	3.6.4.12	NA
2	0.060	1dq3A	0.802	1.69	0.200	0.929	1.17.4.1	NA
3	0.060	2bitX	0.495	2.47	0.086	0.700	5.2.1.8	NA
4	0.060	1ak4A	0.482	2.81	0.115	0.729	5.2.1.8	NA
5	0.060	2rkgA	0.326	4.28	0.071	0.657	3.4.23.16	18

	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	1yrkA	0.523	3.27	0.125	0.814	0.18	III	complex1.pdb.gz	3,5,69
2	0.01	3brdA	0.457	3.60	0.068	0.771	0.13	III	complex2.pdb.gz	24,34,35,36
3	0.01	3brfA	0.461	3.50	0.049	0.771	0.15	III	complex3.pdb.gz	23,35,48,49,50

	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.