scPDB - 1zsn entry

Protein Data Bank Entry:

PDB ID : 1zsn

Resolution :2.990 Å

Experimental Method : X-ray

Deposition Date : 2005-05-24

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:	24.310
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.520	583.875

% Hydrophobic	% Polar
65.90	34.10
According to VolSite

Ligand :

HET Code:	TN2
Formula:	C12H7Cl2NO4
Molecular weight:	300.094 g/mol
DrugBank ID:	-
Buried Surface Area:	75.15 %
Polar Surface area:	75.28 Å2

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

Mass center Coordinates

X	Y	Z
10.9079	99.3361	25.4039

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
CL12	CB	ALA- 217	3.91	0	Hydrophobic	false
C11	CB	ALA- 217	3.76	0	Hydrophobic	false
O19	N	ALA- 219	2.94	132.38	H-Bond (Protein Donor)	false
C15	CG2	VAL- 222	4.22	0	Hydrophobic	false
CL20	CE1	TYR- 267	3.53	0	Hydrophobic	false
C3	CB	TYR- 267	4	0	Hydrophobic	false
C16	CE	MET- 281	3.51	0	Hydrophobic	false
CL12	CB	ALA- 319	3.49	0	Hydrophobic	false
C11	CB	ALA- 319	3.77	0	Hydrophobic	false
C8	CB	ALA- 320	3.89	0	Hydrophobic	false
C16	CD1	ILE- 323	4.11	0	Hydrophobic	false
C7	CD1	ILE- 323	3.8	0	Hydrophobic	false
C8	CD1	ILE- 369	4.22	0	Hydrophobic	false
CL20	CD1	ILE- 369	3.89	0	Hydrophobic	false
CL12	C5B	NAD- 451	3.7	0	Hydrophobic	false
CL20	C4N	NAD- 451	3.8	0	Hydrophobic	false
C10	C2D	NAD- 451	4.02	0	Hydrophobic	false
C6	C2D	NAD- 451	3.69	0	Hydrophobic	false