scPDB - 2foi entry

Protein Data Bank Entry:

PDB ID : 2foi

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-acyl carrier reductase
ID:	C6KSZ2_PLAF7
AC:	C6KSZ2
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	87 %
C	13 %

Ligand binding site composition:

B-Factor:	34.787
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.890	367.875

% Hydrophobic	% Polar
58.72	41.28
According to VolSite

Ligand :

HET Code:	JPA
Formula:	C19H14Cl2O2
Molecular weight:	345.219 g/mol
DrugBank ID:	-
Buried Surface Area:	81.7 %
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:	3

Mass center Coordinates

X	Y	Z
50.6061	93.1676	33.8433

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
CLL1	CB	ALA- 217	3.78	0	Hydrophobic	false
C2	CB	ALA- 217	3.81	0	Hydrophobic	false
CLL2	CB	ALA- 219	4.09	0	Hydrophobic	false
CLL2	CG1	VAL- 222	3.63	0	Hydrophobic	false
C5	CG2	VAL- 222	4.21	0	Hydrophobic	false
C7	CB	TYR- 267	4.15	0	Hydrophobic	false
C23	CE2	TYR- 267	4.49	0	Hydrophobic	false
DuAr	DuAr	TYR- 267	3.72	0	Aromatic Face/Face	false
C23	CD1	TYR- 277	3.26	0	Hydrophobic	false
C7	CE1	TYR- 277	3.14	0	Hydrophobic	false
C5	CG	MET- 281	4.07	0	Hydrophobic	false
C6	CE	MET- 281	4.43	0	Hydrophobic	false
C4	CG	MET- 281	4.34	0	Hydrophobic	false
C22	CB	PRO- 314	3.7	0	Hydrophobic	false
C21	CB	PRO- 314	3.76	0	Hydrophobic	false
C1	CB	ALA- 319	3.79	0	Hydrophobic	false
C3	CB	ALA- 319	3.61	0	Hydrophobic	false
C10	CB	ALA- 320	3.45	0	Hydrophobic	false
C5	CG1	ILE- 323	4.09	0	Hydrophobic	false
C6	CD1	ILE- 323	3.94	0	Hydrophobic	false
C23	CG1	ILE- 323	4.1	0	Hydrophobic	false
C10	CD1	ILE- 323	3.99	0	Hydrophobic	false
C11	CD1	ILE- 323	3.75	0	Hydrophobic	false
C23	CD2	PHE- 368	3.26	0	Hydrophobic	false
C19	CE2	PHE- 368	2.61	0	Hydrophobic	false
C22	CD1	ILE- 369	4.03	0	Hydrophobic	false
C11	CD1	ILE- 369	3.66	0	Hydrophobic	false
C19	CB	ALA- 372	3.73	0	Hydrophobic	false
C21	CB	ALA- 372	3.99	0	Hydrophobic	false
CLL1	C5B	NAD- 450	3.58	0	Hydrophobic	false
C1	C2D	NAD- 450	4.1	0	Hydrophobic	false
C9	C2D	NAD- 450	3.85	0	Hydrophobic	false
O2	O2D	NAD- 450	2.64	154.23	H-Bond (Protein Donor)	false