scPDB - 2ol4 entry

Protein Data Bank Entry:

PDB ID : 2ol4

Resolution :2.260 Å

Experimental Method : X-ray

Deposition Date : 2007-01-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-ACP reductase
ID:	Q9BJJ9_PLAFA
AC:	Q9BJJ9
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.982
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.641	1046.250

% Hydrophobic	% Polar
57.42	42.58
According to VolSite

Ligand :

HET Code:	JPN
Formula:	C21H18Cl2O2
Molecular weight:	373.272 g/mol
DrugBank ID:	-
Buried Surface Area:	77.5 %
Polar Surface area:	29.46 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
11.5401	97.6481	23.9089

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
C19	CB	ALA- 217	4.07	0	Hydrophobic	false
C17	CB	ALA- 217	4.32	0	Hydrophobic	false
C18	CB	ALA- 217	3.78	0	Hydrophobic	false
CL25	CB	ALA- 219	3.94	0	Hydrophobic	false
C21	CG2	VAL- 222	4	0	Hydrophobic	false
CL25	CB	VAL- 222	3.87	0	Hydrophobic	false
C11	CB	TYR- 267	3.93	0	Hydrophobic	false
C7	CZ	TYR- 267	3.52	0	Hydrophobic	false
C5	CG1	VAL- 274	3.48	0	Hydrophobic	false
O23	OH	TYR- 277	2.57	164.26	H-Bond (Protein Donor)	false
C11	CE1	TYR- 277	3.4	0	Hydrophobic	false
C22	CE	MET- 281	4.38	0	Hydrophobic	false
CL25	CG	MET- 281	4.47	0	Hydrophobic	false
C21	CG	MET- 281	3.81	0	Hydrophobic	false
C19	CB	ALA- 319	3.61	0	Hydrophobic	false
C17	CB	ALA- 319	3.75	0	Hydrophobic	false
C15	CB	ALA- 320	3.78	0	Hydrophobic	false
C2	CD1	ILE- 323	3.64	0	Hydrophobic	false
C22	CD1	ILE- 323	4.41	0	Hydrophobic	false
C1	CG2	ILE- 323	3.55	0	Hydrophobic	false
C6	CG	PHE- 368	3.21	0	Hydrophobic	false
C1	CB	PHE- 368	3.24	0	Hydrophobic	false
C8	CD1	ILE- 369	4.01	0	Hydrophobic	false
C7	CB	ALA- 372	3.9	0	Hydrophobic	false
CL24	C5B	NAD- 451	3.69	0	Hydrophobic	false
C9	C4N	NAD- 451	3.81	0	Hydrophobic	false
C17	C2D	NAD- 451	4.13	0	Hydrophobic	false
C13	C2D	NAD- 451	3.82	0	Hydrophobic	false
O23	O2D	NAD- 451	2.56	130.26	H-Bond (Ligand Donor)	false