scPDB - 4ige entry

Protein Data Bank Entry:

PDB ID : 4ige

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2012-12-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-acyl carrier reductase
ID:	C6KSZ2_PLAF7
AC:	C6KSZ2
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	29.913
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)
1.533	972.000

% Hydrophobic	% Polar
56.25	43.75
According to VolSite

Ligand :

HET Code:	CHJ
Formula:	C16H11ClO4
Molecular weight:	302.709 g/mol
DrugBank ID:	-
Buried Surface Area:	70.74 %
Polar Surface area:	55.76 Å2

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

Mass center Coordinates

X	Y	Z
10.2892	99.932	25.9955

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
C5	CB	ALA- 217	4.33	0	Hydrophobic	false
C3	CB	ALA- 217	3.83	0	Hydrophobic	false
C12	CB	ALA- 219	4.29	0	Hydrophobic	false
C12	CG1	VAL- 222	3.99	0	Hydrophobic	false
C16	CB	TYR- 267	4.2	0	Hydrophobic	false
CL1	CZ	TYR- 267	3.58	0	Hydrophobic	false
C16	CE1	TYR- 277	3.2	0	Hydrophobic	false
C5	CB	ALA- 319	4.07	0	Hydrophobic	false
C3	CB	ALA- 319	3.3	0	Hydrophobic	false
C19	CB	ALA- 320	3.53	0	Hydrophobic	false
C1	CD1	ILE- 323	4.35	0	Hydrophobic	false
C18	CD1	ILE- 323	4.08	0	Hydrophobic	false
CL1	CE2	PHE- 368	3.67	0	Hydrophobic	false
C18	CD1	ILE- 369	3.94	0	Hydrophobic	false
O13	O2D	NAD- 502	3.28	122.62	H-Bond (Protein Donor)	false
CL1	C4N	NAD- 502	4.07	0	Hydrophobic	false
C2	C2D	NAD- 502	3.93	0	Hydrophobic	false
C15	C2D	NAD- 502	3.89	0	Hydrophobic	false