scPDB - 3il4 entry

Protein Data Bank Entry:

PDB ID : 3il4

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2009-08-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-[acyl-carrier-protein] synthase 3
ID:	FABH_ENTFA
AC:	Q820T1
Organism:	Enterococcus faecalis
Reign:	Bacteria
TaxID:	226185
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	3 %
D	97 %

Ligand binding site composition:

B-Factor:	31.557
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.855	543.375

% Hydrophobic	% Polar
56.52	43.48
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	48.49 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
161.401	-77.5325	-81.7344

Binding mode :

What is Poseview ?

2D View
3D View

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
N1A	OG1	THR- 34	2.94	151.17	H-Bond (Protein Donor)	false
N6A	OG1	THR- 34	2.87	143.59	H-Bond (Ligand Donor)	false
C1B	CZ2	TRP- 38	4.05	0	Hydrophobic	false
C4B	CZ2	TRP- 38	4.48	0	Hydrophobic	false
DuAr	DuAr	TRP- 38	3.7	0	Aromatic Face/Face	false
CAP	CD	ARG- 42	4.16	0	Hydrophobic	false
OAP	NH1	ARG- 42	3.1	124.81	H-Bond (Protein Donor)	false
C6P	CG2	THR- 43	4.34	0	Hydrophobic	false
N6A	O	ARG- 156	3.46	141.02	H-Bond (Ligand Donor)	false
O2B	NH2	ARG- 156	3.07	134.83	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 156	3.85	154.81	Pi/Cation	false
C6P	CD1	LEU- 161	3.64	0	Hydrophobic	false
S1P	CE	MET- 218	3.87	0	Hydrophobic	false
CH3	CG2	ILE- 223	3.29	0	Hydrophobic	false
C2P	CG2	ILE- 223	3.98	0	Hydrophobic	false
CEP	CD1	PHE- 224	3.59	0	Hydrophobic	false
CH3	CB	ALA- 252	4.02	0	Hydrophobic	false
C2P	CB	ALA- 252	3.45	0	Hydrophobic	false
C2P	CD1	ILE- 256	3.43	0	Hydrophobic	false
O	ND2	ASN- 280	3.23	132.89	H-Bond (Protein Donor)	false
CH3	CE1	PHE- 312	3.4	0	Hydrophobic	false