scPDB - 4fw3 entry

Protein Data Bank Entry:

PDB ID : 4fw3

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2012-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-3-O-acyl-N-acetylglucosamine deacetylase
ID:	LPXC_PSEAE
AC:	P47205
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.093
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.687	691.875

% Hydrophobic	% Polar
50.73	49.27
According to VolSite

Ligand :

HET Code:	L52
Formula:	C20H18N3O3
Molecular weight:	348.375 g/mol
DrugBank ID:	-
Buried Surface Area:	55.67 %
Polar Surface area:	106.07 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-2.23419	59.2201	13.0042

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
C8	CD1	LEU- 18	4.37	0	Hydrophobic	false
C7	CD2	LEU- 18	4.16	0	Hydrophobic	false
O2	OG1	THR- 190	2.58	161.35	H-Bond (Protein Donor)	false
N1	OG1	THR- 190	2.98	159.14	H-Bond (Ligand Donor)	false
C3	CG2	THR- 190	4.1	0	Hydrophobic	false
C9	CD1	ILE- 197	3.74	0	Hydrophobic	false
C8	CG1	ILE- 197	3.8	0	Hydrophobic	false
C10	CG2	ILE- 197	3.58	0	Hydrophobic	false
C13	CG2	ILE- 197	3.86	0	Hydrophobic	false
C6	CD1	LEU- 200	3.96	0	Hydrophobic	false
C13	CD	ARG- 201	4.14	0	Hydrophobic	false
C6	CB	ALA- 206	3.93	0	Hydrophobic	false
C8	CB	ALA- 206	4.3	0	Hydrophobic	false
C16	CG1	VAL- 211	4.42	0	Hydrophobic	false
C4	CB	ALA- 214	4	0	Hydrophobic	false
C9	CB	ALA- 214	4.04	0	Hydrophobic	false
C11	CG2	VAL- 216	4.18	0	Hydrophobic	false
C17	CG2	VAL- 216	3.7	0	Hydrophobic	false
N2	NE2	HIS- 264	2.81	126.75	H-Bond (Ligand Donor)	false
O2	ZN	ZN- 300	1.98	0	Metal Acceptor	false
O3	ZN	ZN- 300	2.24	0	Metal Acceptor	false