scPDB - 2gvv entry

Protein Data Bank Entry:

PDB ID : 2gvv

Resolution :1.730 Å

Experimental Method : X-ray

Deposition Date : 2006-05-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Diisopropyl-fluorophosphatase
ID:	DFPA_LOLVU
AC:	Q7SIG4
Organism:	Loligo vulgaris
Reign:	Eukaryota
TaxID:	6622
EC Number:	3.1.8.2

Chains:

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

Ligand binding site composition:

B-Factor:	18.479
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.558	563.625

% Hydrophobic	% Polar
49.70	50.30
According to VolSite

Ligand :

HET Code:	DI9
Formula:	C10H20NO3P
Molecular weight:	233.244 g/mol
DrugBank ID:	-
Buried Surface Area:	59.83 %
Polar Surface area:	71.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
19.2006	2.7512	61.4627

Binding mode :

What is Poseview ?

2D View
3D View

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
NAM	OE2	GLU- 21	2.78	158.96	H-Bond (Ligand Donor)	false
CAG	CG	GLU- 21	4.29	0	Hydrophobic	false
CAH	CB	PRO- 36	4.49	0	Hydrophobic	false
CAN	CG	PRO- 36	3.78	0	Hydrophobic	false
CAO	CG	GLU- 37	4.22	0	Hydrophobic	false
CAI	CG2	ILE- 72	4.42	0	Hydrophobic	false
CAH	CB	ALA- 74	3.71	0	Hydrophobic	false
CAH	CG	MET- 90	4.05	0	Hydrophobic	false
OAA	ND2	ASN- 120	2.95	140.4	H-Bond (Protein Donor)	false
OAD	ND2	ASN- 175	3.33	149.99	H-Bond (Protein Donor)	false
OAA	ND2	ASN- 175	3.2	132.54	H-Bond (Protein Donor)	false
CAJ	CG2	THR- 195	4.31	0	Hydrophobic	false
NAM	OD2	ASP- 229	2.73	141.66	H-Bond (Ligand Donor)	false
CAB	CD2	TRP- 244	3.88	0	Hydrophobic	false
CAL	CE2	TRP- 244	4.29	0	Hydrophobic	false
OAA	CA	CA- 500	2.24	0	Metal Acceptor	false