scPDB - 2g5w entry

Protein Data Bank Entry:

PDB ID : 2g5w

Resolution :2.580 Å

Experimental Method : X-ray

Deposition Date : 2006-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	12-oxophytodienoate reductase 3
ID:	OPR3_ARATH
AC:	Q9FUP0
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	1.3.1.42

Chains:

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

Ligand binding site composition:

B-Factor:	37.046
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FMN
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.107	577.125

% Hydrophobic	% Polar
50.29	49.71
According to VolSite

Ligand :

HET Code:	8PG
Formula:	C20H31O4
Molecular weight:	335.458 g/mol
DrugBank ID:	-
Buried Surface Area:	47.37 %
Polar Surface area:	77.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
15.6684	14.6877	36.2137

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
OAC	NE2	HIS- 186	3.42	156.42	H-Bond (Protein Donor)	false
OAC	ND1	HIS- 189	3.13	136.93	H-Bond (Protein Donor)	false
CAX	CB	HIS- 189	4.5	0	Hydrophobic	false
CAP	CB	HIS- 189	4.06	0	Hydrophobic	false
CAX	CE2	TYR- 191	4.33	0	Hydrophobic	false
CAL	CG2	ILE- 243	4.18	0	Hydrophobic	false
CAQ	CD1	ILE- 243	4.27	0	Hydrophobic	false
CAL	CB	HIS- 245	4.46	0	Hydrophobic	false
OAD	N	ARG- 284	2.85	146.11	H-Bond (Protein Donor)	false
CAA	CD	ARG- 367	3.54	0	Hydrophobic	false
CAK	CE2	TYR- 371	4.27	0	Hydrophobic	false
CAR	CE2	TYR- 371	4.1	0	Hydrophobic	false
CAS	C1'	FMN- 401	3.69	0	Hydrophobic	false