scPDB - 1hnj entry

Protein Data Bank Entry:

PDB ID : 1hnj

Resolution :1.460 Å

Experimental Method : X-ray

Deposition Date : 2000-12-07

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	100 %

Ligand binding site composition:

B-Factor:	19.425
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.407	698.625

% Hydrophobic	% Polar
57.97	42.03
According to VolSite

Ligand :

HET Code:	MLC
Formula:	C24H33N7O19P3S
Molecular weight:	848.541 g/mol
DrugBank ID:	DB04524
Buried Surface Area:	51.53 %
Polar Surface area:	469.81 Å2

Number of
H-Bond Acceptors:	24
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
28.5688	8.86556	33.8315

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
N1	OG1	THR- 28	2.62	155.34	H-Bond (Protein Donor)	false
N6	OG1	THR- 28	3.24	127.13	H-Bond (Ligand Donor)	false
C1'	CZ2	TRP- 32	3.97	0	Hydrophobic	false
C4'	CZ2	TRP- 32	4.42	0	Hydrophobic	false
CPB	CH2	TRP- 32	4.12	0	Hydrophobic	false
DuAr	DuAr	TRP- 32	3.5	0	Aromatic Face/Face	false
O21	NH2	ARG- 36	2.99	147.99	H-Bond (Protein Donor)	false
CP8	CG2	THR- 37	3.45	0	Hydrophobic	false
N6	O	ARG- 151	2.95	136.43	H-Bond (Ligand Donor)	false
O2'	NH2	ARG- 151	2.93	144.58	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 151	3.93	150.49	Pi/Cation	false
CP9	CG1	ILE- 156	4.48	0	Hydrophobic	false
CP8	CD1	ILE- 156	3.76	0	Hydrophobic	false
CP1	CD2	LEU- 189	3.79	0	Hydrophobic	false
CP9	CE	MET- 207	3.54	0	Hydrophobic	false
NP2	O	GLY- 209	3.03	129.88	H-Bond (Ligand Donor)	false
CP4	CG1	VAL- 212	4.43	0	Hydrophobic	false
CP1	CG1	VAL- 212	4.15	0	Hydrophobic	false
CP7	CD2	PHE- 213	4.41	0	Hydrophobic	false
CP4	CB	ALA- 246	4.14	0	Hydrophobic	false
S	CB	ALA- 246	3.77	0	Hydrophobic	false
OP2	ND2	ASN- 247	3.09	150.71	H-Bond (Protein Donor)	false
CP4	CD1	ILE- 250	3.49	0	Hydrophobic	false
S	CD1	PHE- 304	3.97	0	Hydrophobic	false
O21	O	HOH- 567	3.04	151.18	H-Bond (Protein Donor)	false