scPDB - 3am5 entry

Protein Data Bank Entry:

PDB ID : 3am5

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2010-08-14

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:	27.083
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)
1.427	438.750

% Hydrophobic	% Polar
66.15	33.85
According to VolSite

Ligand :

HET Code:	TCL
Formula:	C12H7Cl3O2
Molecular weight:	289.542 g/mol
DrugBank ID:	DB08604
Buried Surface Area:	80.66 %
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:	2

Mass center Coordinates

X	Y	Z
11.5296	98.5554	25.4541

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
CL16	CB	ALA- 217	3.79	0	Hydrophobic	false
C9	CB	ALA- 217	3.87	0	Hydrophobic	false
CL15	CB	ALA- 219	3.93	0	Hydrophobic	false
C12	CG2	VAL- 222	3.99	0	Hydrophobic	false
CL15	CB	VAL- 222	3.88	0	Hydrophobic	false
C1	CB	TYR- 267	4	0	Hydrophobic	false
CL14	CZ	TYR- 267	3.66	0	Hydrophobic	false
C1	CE1	TYR- 277	3.38	0	Hydrophobic	false
C12	CG	MET- 281	3.96	0	Hydrophobic	false
CL16	CB	ALA- 319	3.3	0	Hydrophobic	false
C9	CB	ALA- 319	3.53	0	Hydrophobic	false
C4	CB	ALA- 320	3.71	0	Hydrophobic	false
C3	CD1	ILE- 323	3.89	0	Hydrophobic	false
C4	CD1	ILE- 323	3.96	0	Hydrophobic	false
C13	CD1	ILE- 323	3.7	0	Hydrophobic	false
CL14	CE2	PHE- 368	3.83	0	Hydrophobic	false
C3	CD1	ILE- 369	3.84	0	Hydrophobic	false
CL14	C4N	NAD- 901	3.74	0	Hydrophobic	false
CL16	C3D	NAD- 901	3.52	0	Hydrophobic	false
C6	C2D	NAD- 901	3.77	0	Hydrophobic	false
C8	C2D	NAD- 901	4.16	0	Hydrophobic	false
O17	O2D	NAD- 901	2.57	168.63	H-Bond (Protein Donor)	false