scPDB - 4fw4 entry

Protein Data Bank Entry:

PDB ID : 4fw4

Resolution :2.190 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
A	3 %
B	97 %

Ligand binding site composition:

B-Factor:	26.195
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.909	840.375

% Hydrophobic	% Polar
53.82	46.18
According to VolSite

Ligand :

HET Code:	3P3
Formula:	C21H18N2O4
Molecular weight:	362.379 g/mol
DrugBank ID:	-
Buried Surface Area:	58.62 %
Polar Surface area:	98.66 Å2

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

Mass center Coordinates

X	Y	Z
-2.2083	-46.4227	50.4699

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
C12	CD1	LEU- 18	4.06	0	Hydrophobic	false
C09	CD2	LEU- 18	4.1	0	Hydrophobic	false
O01	OG1	THR- 190	2.58	164.41	H-Bond (Protein Donor)	false
N06	OG1	THR- 190	2.86	159.53	H-Bond (Ligand Donor)	false
C10	CG2	THR- 190	4.03	0	Hydrophobic	false
O27	O	PHE- 191	2.96	140.5	H-Bond (Ligand Donor)	false
C16	CD1	ILE- 197	3.61	0	Hydrophobic	false
C15	CG1	ILE- 197	3.73	0	Hydrophobic	false
C17	CG2	ILE- 197	3.63	0	Hydrophobic	false
C14	CD1	LEU- 200	4.06	0	Hydrophobic	false
C20	CD	ARG- 201	4.13	0	Hydrophobic	false
C13	CB	ALA- 206	3.82	0	Hydrophobic	false
C15	CB	ALA- 206	4.33	0	Hydrophobic	false
C11	CB	ALA- 214	3.78	0	Hydrophobic	false
C16	CB	ALA- 214	4.23	0	Hydrophobic	false
C24	CG2	VAL- 216	3.8	0	Hydrophobic	false
C26	CD	LYS- 238	4.08	0	Hydrophobic	false
O01	ZN	ZN- 301	1.95	0	Metal Acceptor	false
O04	ZN	ZN- 301	2.28	0	Metal Acceptor	false
O08	O	HOH- 491	3.4	139.62	H-Bond (Protein Donor)	false