scPDB - 3i8p entry

Protein Data Bank Entry:

PDB ID : 3i8p

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2009-07-09

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 2
ID:	FABF_ECOLI
AC:	P0AAI5
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.3.1.179

Chains:

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

Ligand binding site composition:

B-Factor:	21.368
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.107	469.125

% Hydrophobic	% Polar
46.04	53.96
According to VolSite

Ligand :

HET Code:	840
Formula:	C24H24NO8
Molecular weight:	454.449 g/mol
DrugBank ID:	-
Buried Surface Area:	57.28 %
Polar Surface area:	156.22 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	6
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-3.04752	69.4745	67.9909

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
C11	CB	ALA- 205	4.41	0	Hydrophobic	false
C10	CB	THR- 270	4.43	0	Hydrophobic	false
O16	OG1	THR- 270	2.83	170.48	H-Bond (Protein Donor)	false
N28	O	THR- 270	2.84	178.61	H-Bond (Ligand Donor)	false
C2	CB	SER- 271	4.24	0	Hydrophobic	false
C18	CB	THR- 307	4.1	0	Hydrophobic	false
C3	CB	THR- 307	3.88	0	Hydrophobic	false
O20	OG1	THR- 307	2.7	168.54	H-Bond (Protein Donor)	false
C2	CB	ALA- 309	4.5	0	Hydrophobic	false
O19	N	ALA- 309	3	164.01	H-Bond (Protein Donor)	false
O33	NE2	HIS- 340	2.75	175.99	H-Bond (Protein Donor)	false
O34	O	HOH- 688	2.8	179.95	H-Bond (Protein Donor)	false
O33	O	HOH- 926	2.82	177.19	H-Bond (Protein Donor)	false