scPDB - 3lt1 entry

Protein Data Bank Entry:

PDB ID : 3lt1

Resolution :2.200 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:	33.548
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)
1.519	978.750

% Hydrophobic	% Polar
57.93	42.07
According to VolSite

Ligand :

HET Code:	FT2
Formula:	C13H9Cl3O2
Molecular weight:	303.568 g/mol
DrugBank ID:	-
Buried Surface Area:	79.77 %
Polar Surface area:	29.46 Å2

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

Mass center Coordinates

X	Y	Z
11.7097	98.3077	25.3571

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
CL17	CB	ALA- 217	3.48	0	Hydrophobic	false
C9	CB	ALA- 217	3.69	0	Hydrophobic	false
CL16	CB	ALA- 219	3.85	0	Hydrophobic	false
C12	CG2	VAL- 222	3.94	0	Hydrophobic	false
CL16	CB	VAL- 222	3.85	0	Hydrophobic	false
C3	CB	TYR- 267	3.92	0	Hydrophobic	false
C14	CZ	TYR- 267	3.44	0	Hydrophobic	false
CL15	CE1	TYR- 267	4.19	0	Hydrophobic	false
C14	CE1	TYR- 277	4.37	0	Hydrophobic	false
C12	CG	MET- 281	4.01	0	Hydrophobic	false
CL15	CB	PRO- 314	3.54	0	Hydrophobic	false
CL17	CB	ALA- 319	3.54	0	Hydrophobic	false
C9	CB	ALA- 319	3.67	0	Hydrophobic	false
C6	CB	ALA- 320	3.86	0	Hydrophobic	false
C6	CD1	ILE- 323	3.93	0	Hydrophobic	false
C5	CD1	ILE- 323	3.9	0	Hydrophobic	false
C13	CD1	ILE- 323	3.68	0	Hydrophobic	false
C14	CE2	PHE- 368	3.94	0	Hydrophobic	false
C5	CD1	ILE- 369	4.46	0	Hydrophobic	false
CL15	CD1	ILE- 369	3.36	0	Hydrophobic	false
O7	O2D	NAD- 601	3.33	120.04	H-Bond (Protein Donor)	false
CL17	C3D	NAD- 601	3.56	0	Hydrophobic	false
C2	C2D	NAD- 601	3.75	0	Hydrophobic	false
C8	C2D	NAD- 601	4.09	0	Hydrophobic	false
C14	C4N	NAD- 601	3.74	0	Hydrophobic	false