scPDB - 2op1 entry

Protein Data Bank Entry:

PDB ID : 2op1

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2007-01-26

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:	Q9BH77_PLAFA
AC:	Q9BH77
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:	37.354
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.526	695.250

% Hydrophobic	% Polar
56.80	43.20
According to VolSite

Ligand :

HET Code:	8PC
Formula:	C18H13Cl2NO2
Molecular weight:	346.207 g/mol
DrugBank ID:	DB07287
Buried Surface Area:	72.97 %
Polar Surface area:	42.35 Å2

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

Mass center Coordinates

X	Y	Z
11.7644	98.0981	24.4191

Binding mode :

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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
CL2	CB	ALA- 217	3.81	0	Hydrophobic	false
C15	CB	ALA- 217	3.73	0	Hydrophobic	false
CL1	CB	ALA- 219	3.99	0	Hydrophobic	false
CL1	CB	VAL- 222	3.93	0	Hydrophobic	false
C22	CG2	VAL- 222	3.84	0	Hydrophobic	false
C7	CZ	TYR- 267	3.88	0	Hydrophobic	false
C6	CB	TYR- 267	3.8	0	Hydrophobic	false
C26	CG1	VAL- 274	4.27	0	Hydrophobic	false
C1	CE1	TYR- 277	3.25	0	Hydrophobic	false
C22	CG	MET- 281	3.28	0	Hydrophobic	false
C19	CE	MET- 281	3.71	0	Hydrophobic	false
C15	CB	ALA- 319	3.39	0	Hydrophobic	false
C4	CB	ALA- 320	3.94	0	Hydrophobic	false
C27	CD1	ILE- 323	3.39	0	Hydrophobic	false
C26	CB	PHE- 368	4.39	0	Hydrophobic	false
C7	CD1	ILE- 369	4.2	0	Hydrophobic	false
O22	O2D	NAD- 450	2.9	165.48	H-Bond (Protein Donor)	false
C7	C4N	NAD- 450	3.79	0	Hydrophobic	false
C2	C2D	NAD- 450	3.81	0	Hydrophobic	false
CL2	C2D	NAD- 450	3.63	0	Hydrophobic	false