scPDB - 1gvr entry

Protein Data Bank Entry:

PDB ID : 1gvr

Resolution :1.380 Å

Experimental Method : X-ray

Deposition Date : 2002-02-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pentaerythritol tetranitrate reductase
ID:	P71278_ENTCL
AC:	P71278
Organism:	Enterobacter cloacae
Reign:	Bacteria
TaxID:	550
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	11.006
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.057	330.750

% Hydrophobic	% Polar
38.78	61.22
According to VolSite

Ligand :

HET Code:	TNL
Formula:	C7H5N3O6
Molecular weight:	227.131 g/mol
DrugBank ID:	DB01676
Buried Surface Area:	73.61 %
Polar Surface area:	137.45 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	3
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
21.0167	9.644	19.812

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C3	CB	THR- 26	3.81	0	Hydrophobic	false
O22	NE2	HIS- 181	3.14	123.43	H-Bond (Protein Donor)	false
C7	CB	HIS- 184	3.87	0	Hydrophobic	false
C7	CE1	TYR- 186	3.76	0	Hydrophobic	false