scPDB - 1zxl entry

Protein Data Bank Entry:

PDB ID : 1zxl

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2005-06-08

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
A	100 %

Ligand binding site composition:

B-Factor:	29.441
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)
1.267	664.875

% Hydrophobic	% Polar
58.88	41.12
According to VolSite

Ligand :

HET Code:	JP1
Formula:	C17H16Cl2N2O4
Molecular weight:	383.226 g/mol
DrugBank ID:	-
Buried Surface Area:	63.78 %
Polar Surface area:	71.03 Å2

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

Mass center Coordinates

X	Y	Z
53.7794	90.7757	33.819

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
CL16	CB	ALA- 217	3.43	0	Hydrophobic	false
C11	CB	ALA- 217	3.86	0	Hydrophobic	false
O20	OD1	ASN- 218	2.85	166.78	H-Bond (Ligand Donor)	false
O20	N	ALA- 219	2.98	161.11	H-Bond (Protein Donor)	false
C26	CG1	VAL- 222	4.04	0	Hydrophobic	false
C14	CG2	VAL- 222	4.11	0	Hydrophobic	false
CL27	CZ	TYR- 267	3.43	0	Hydrophobic	false
C6	CB	TYR- 267	4.05	0	Hydrophobic	false
C6	CE1	TYR- 277	3.49	0	Hydrophobic	false
CL27	CB	PRO- 314	4.2	0	Hydrophobic	false
C11	CB	ALA- 319	3.82	0	Hydrophobic	false
C4	CB	ALA- 320	3.78	0	Hydrophobic	false
C26	CB	ALA- 322	3.81	0	Hydrophobic	false
C15	CD1	ILE- 323	3.47	0	Hydrophobic	false
C14	CG1	ILE- 323	3.46	0	Hydrophobic	false
C4	CD1	ILE- 323	3.68	0	Hydrophobic	false
C4	CD1	ILE- 369	4.16	0	Hydrophobic	false
CL27	CD1	ILE- 369	4.31	0	Hydrophobic	false
C10	C2D	NAD- 450	4.45	0	Hydrophobic	false
CL16	C3D	NAD- 450	3.66	0	Hydrophobic	false
CL27	C4N	NAD- 450	3.95	0	Hydrophobic	false
C2	C2D	NAD- 450	3.89	0	Hydrophobic	false
O7	O2D	NAD- 450	2.71	162.01	H-Bond (Protein Donor)	false