scPDB - 1ebl entry

Protein Data Bank Entry:

PDB ID : 1ebl

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2000-01-24

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_ECOLI
AC:	P0A6R0
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.783
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.116	455.625

% Hydrophobic	% Polar
52.59	47.41
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	46.15 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
39.65	-11.3143	-5.00228

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
C2B	CZ2	TRP- 32	3.35	0	Hydrophobic	false
C5B	CD	ARG- 36	4.27	0	Hydrophobic	false
O5B	NE	ARG- 36	3.26	123.43	H-Bond (Protein Donor)	false
O5B	NH2	ARG- 36	2.92	129.48	H-Bond (Protein Donor)	false
O2A	NE	ARG- 36	2.54	160.29	H-Bond (Protein Donor)	false
O3A	NE	ARG- 36	3.3	124.19	H-Bond (Protein Donor)	false
O3A	NH2	ARG- 36	2.67	140.74	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 36	3.55	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 36	3.49	0	Ionic (Protein Cationic)	false
CAP	CE	MET- 207	3.92	0	Hydrophobic	false
C6P	CG1	VAL- 212	3.74	0	Hydrophobic	false
CDP	CD1	PHE- 213	4.41	0	Hydrophobic	false
CEP	CD1	PHE- 213	3.39	0	Hydrophobic	false
C6P	CB	ALA- 216	4.29	0	Hydrophobic	false
C6P	CB	ALA- 246	3.99	0	Hydrophobic	false
C6P	CD1	ILE- 250	3.83	0	Hydrophobic	false