scPDB - 3uhm entry

Protein Data Bank Entry:

PDB ID : 3uhm

Resolution :1.260 Å

Experimental Method : X-ray

Deposition Date : 2011-11-03

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	100 %

Ligand binding site composition:

B-Factor:	11.411
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.952	850.500

% Hydrophobic	% Polar
51.59	48.41
According to VolSite

Ligand :

HET Code:	RFN
Formula:	C17H20N2O5S
Molecular weight:	364.416 g/mol
DrugBank ID:	-
Buried Surface Area:	68.07 %
Polar Surface area:	112.16 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.95428	-9.43216	-2.39816

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	CD2	LEU- 18	3.67	0	Hydrophobic	false
C17	CE	MET- 62	4.23	0	Hydrophobic	false
O4	OG1	THR- 190	2.67	162.41	H-Bond (Protein Donor)	false
C16	CZ	PHE- 191	3.41	0	Hydrophobic	false
C3	CG1	ILE- 197	4.46	0	Hydrophobic	false
C4	CD1	LEU- 200	3.68	0	Hydrophobic	false
C5	CB	ALA- 206	4.1	0	Hydrophobic	false
C6	CB	ALA- 214	4.09	0	Hydrophobic	false
C1	CG2	VAL- 216	3.71	0	Hydrophobic	false
C16	CD	LYS- 238	4.48	0	Hydrophobic	false
O3	NZ	LYS- 238	3.23	130.7	H-Bond (Protein Donor)	false
O4	ZN	ZN- 300	2.1	0	Metal Acceptor	false
O5	ZN	ZN- 300	2.11	0	Metal Acceptor	false