scPDB - 3lt0 entry

Protein Data Bank Entry:

PDB ID : 3lt0

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 2010-02-14

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:	23.676
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)
1.532	985.500

% Hydrophobic	% Polar
59.25	40.75
According to VolSite

Ligand :

HET Code:	FT1
Formula:	C13H8Cl2O3
Molecular weight:	283.107 g/mol
DrugBank ID:	-
Buried Surface Area:	81.95 %
Polar Surface area:	46.53 Å2

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

Mass center Coordinates

X	Y	Z
11.7234	98.1343	25.3842

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
C9	CB	ALA- 217	3.79	0	Hydrophobic	false
CL1	CB	ALA- 219	3.78	0	Hydrophobic	false
C12	CG2	VAL- 222	4	0	Hydrophobic	false
CL1	CB	VAL- 222	3.91	0	Hydrophobic	false
C3	CB	TYR- 267	4	0	Hydrophobic	false
C12	CG	MET- 281	3.91	0	Hydrophobic	false
CL9	CB	ALA- 319	3.35	0	Hydrophobic	false
C9	CB	ALA- 319	3.61	0	Hydrophobic	false
C6	CB	ALA- 320	3.76	0	Hydrophobic	false
C6	CD1	ILE- 323	3.94	0	Hydrophobic	false
C13	CD1	ILE- 323	3.68	0	Hydrophobic	false
C5	CD1	ILE- 369	4.19	0	Hydrophobic	false
CL9	C3D	NAD- 601	3.5	0	Hydrophobic	false
C2	C2D	NAD- 601	3.81	0	Hydrophobic	false
C8	C2D	NAD- 601	4.13	0	Hydrophobic	false
O18	O2D	NAD- 601	2.57	169.59	H-Bond (Protein Donor)	false