D-I-TASSER P34096-D1

D-I-TASSER results for P34096-D1

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

Input Sequence in FASTA format

>P34096 (147 residues)
MALQRTHSLLLLLLLTLLGLGLVQPSYGQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRR
KMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNC
RYRAIASTRRVVIACEGNPQVPVHFDG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MALQRTHSLLLLLLLTLLGLGLVQPSYGQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG
Prediction	CCCHHHHHHHHHHHHHHHHHHHSCCCCCCCCHHHHHHHHCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCSSSSCCCHHHHHHHHCCCCCCCCCCCSSSSCCCSSSSSSSSCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCSSCCC
Confidence	971166799999999999986206676877189999997468988999822678999871678998887036764998999987169971067898225367115179984489989997621101113499983699731414169
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| MALQRTHSLLLLLLLTLLGLGLVQPSYGQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG
Prediction	764543322133323312320202233557341440342013375574545202400442524564135310000142730440154662436444431362404013031366763450525346544200000375431000138
	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

CCCHHHHHHHHHHHHHHHHHHHSCCCCCCCCHHHHHHHHCCCCCCCCCCCHHHHHHHHHHCCCCCCCCCCSSSSCCCHHHHHHHHCCCCCCCCCCCSSSSCCCSSSSSSSSCCCCCCCCCCCCCCCCCCSSSSSSCCCCCCCSSCCC
MALQRTHSLLLLLLLTLLGLGLVQPSYGQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

2rnfA

0.94

0.76

21.38

1.17

DEthreader

------------------------M---QDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSIC-STTNIQCNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

2rnfA

0.99

0.81

22.67

4.79

SPARKS-K

---------------------------MQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

2rnfA

1.00

0.81

22.67

1.26

MapAlign

----------------------------QDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

2rnfA

0.99

0.81

22.67

1.08

CEthreader

---------------------------MQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

2rnfA

0.99

0.81

22.67

3.36

MUSTER

---------------------------MQDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

3mwqA

0.38

11.28

2.96

HHsearch

NCAYKTTQANKHIIVACEGNGRSGRSGKE-TAAAKFERQHMDSSTSASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDA

2rnfA

1.00

0.81

22.67

2.00

FFAS-3D

----------------------------QDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

1rraA

0.44

0.35

10.36

1.18

EigenThreader

----------------------------AESSADKFKRQHMDTEGPSSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQAICSQGQVTCKNGRNCHKSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDA

1rnfA

1.00

0.81

22.67

2.81

CNFpred

----------------------------QDGMYQRFLRQHVHPEETGGSDRYCNLMMQRRKMTLYHCKRFNTFIHEDIWNIRSICSTTNIQCKNGKMNCHEGVVKVTDCRDTGSSRAPNCRYRAIASTRRVVIACEGNPQVPVHFDG

1k59A

0.39

0.31

9.04

1.17

DEthreader

---------------------------D-NSRYTHFLTQHYDAKPQGRDDRYCESIMRRRGLTSP-CKDINTFIHGNKRSIKAICENKGNPHRE--NLRISKSFQVTTCKLHGGSPWPPCQYRATAGFRNVVVAC-ENG-LPVHLDI

(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	0.7321

(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	2rnfA	0.81	0.44	0.992	0.816	model1_2rnfA.pdb.gz
2	3mwqA	0.81	2.51	0.373	0.912	model1_3mwqA.pdb.gz
3	1rraA	0.76	1.47	0.462	0.809	model1_1rraA.pdb.gz
4	4x09A	0.71	1.97	0.371	0.775	model1_4x09A.pdb.gz
5	3ljeA	0.70	1.65	0.333	0.775	model1_3ljeA.pdb.gz
6	2vq8A	0.70	1.77	0.313	0.782	model1_2vq8A.pdb.gz
7	1k59A	0.70	1.60	0.407	0.769	model1_1k59A.pdb.gz
8	1qmtA	0.70	1.89	0.299	0.769	model1_1qmtA.pdb.gz
9	2j4tA	0.70	1.58	0.420	0.762	model1_2j4tA.pdb.gz
10	2vq9A	0.69	1.51	0.327	0.748	model1_2vq9A.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:0004540	1.00	ribonuclease activity
GO:0004519	0.85	endonuclease 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:0009987	0.88	cellular process
GO:0044699	0.82	single-organism process
GO:0050896	0.81	response to stimulus
GO:0008152	0.80	metabolic process
GO:0071704	0.79	organic substance metabolic process
GO:0044238	0.79	primary metabolic process
GO:0044237	0.79	cellular metabolic process
GO:0044260	0.78	cellular macromolecule metabolic process
GO:0006950	0.78	response to stress
GO:0006807	0.77	nitrogen compound metabolic process
GO:0034641	0.76	cellular nitrogen compound metabolic process
GO:0016070	0.75	RNA metabolic process
GO:0065007	0.73	biological regulation
GO:0050794	0.68	regulation of cellular process
GO:0044767	0.66	single-organism developmental process
GO:0048646	0.64	anatomical structure formation involved in morphogenesis
GO:0044763	0.64	single-organism cellular process
GO:0001525	0.63	angiogenesis
GO:0048522	0.61	positive regulation of cellular process
GO:1901576	0.58	organic substance biosynthetic process
GO:0044249	0.58	cellular biosynthetic process
GO:0044271	0.57	cellular nitrogen compound biosynthetic process
GO:0034645	0.57	cellular macromolecule biosynthetic process
GO:0032879	0.57	regulation of localization
GO:0016043	0.56	cellular component organization
GO:0006351	0.56	transcription, DNA-templated
GO:0051222	0.54	positive regulation of protein transport
GO:0048523	0.54	negative regulation of cellular process
GO:0044710	0.54	single-organism metabolic process
GO:0022607	0.54	cellular component assembly
GO:0008284	0.54	positive regulation of cell proliferation
GO:0044255	0.53	cellular lipid metabolic process
GO:0043085	0.53	positive regulation of catalytic activity
GO:0008610	0.53	lipid biosynthetic process
GO:0006461	0.53	protein complex assembly
GO:0050714	0.52	positive regulation of protein secretion
GO:0048662	0.52	negative regulation of smooth muscle cell proliferation
GO:0032431	0.52	activation of phospholipase A2 activity
GO:0030041	0.52	actin filament polymerization
GO:0009303	0.52	rRNA transcription
GO:0007202	0.52	activation of phospholipase C activity
GO:0006651	0.52	diacylglycerol biosynthetic process
GO:0001938	0.52	positive regulation of endothelial cell proliferation
GO:0001666	0.52	response to hypoxia

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:0043227	0.93	membrane-bounded organelle
GO:0044464	0.88	cell part
GO:0044421	0.83	extracellular region part
GO:0044424	0.82	intracellular part
GO:0043229	0.69	intracellular organelle
GO:0043231	0.67	intracellular membrane-bounded organelle
GO:0005634	0.62	nucleus
GO:0044446	0.57	intracellular organelle part
GO:0032991	0.53	macromolecular complex
GO:0005615	0.53	extracellular space
GO:0044428	0.52	nuclear part
GO:0043234	0.50	protein complex
GO:0043232	0.50	intracellular non-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	0.205	1rnfA	0.809	0.43	0.992	0.816	3.1.27.-	NA
2	0.160	1rraA	0.756	1.47	0.462	0.809	3.1.27.5	NA
3	0.156	1kh8A	0.730	2.07	0.425	0.816	3.1.27.5	NA
4	0.141	2bwlA	0.693	1.85	0.451	0.769	3.1.27.5	NA
5	0.137	1a4yB	0.703	1.67	0.404	0.775	3.1.27.-	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	0.34	2rnfB	0.789	0.87	0.992	0.816	1.17	UM3	complex1.pdb.gz	39,40,70,71,72,129,144,145,147
2	0.27	4srnA	0.698	1.60	0.409	0.748	1.46	III	complex2.pdb.gz	32,36,72,81,85,100,106,129,130,131,132,133,134,135,136,137,138
3	0.25	1dfj0	0.753	1.53	0.437	0.809	1.39	III	complex3.pdb.gz	35,39,51,58,59,62,65,66,68,69,70,93,94,98,111,113,114,116,134,136,144
4	0.12	1rbjA	0.745	1.62	0.437	0.809	1.24	QNA	complex4.pdb.gz	35,39,40,68,70,71,72,92,94,98,108,134,136,143,144,145,146
5	0.08	9rsa0	0.762	1.45	0.437	0.809	1.39	III	complex5.pdb.gz	69,90,91,92,93,108,110,111,113,123,125,129,132,146

	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.