scPDB - 2ves entry

Protein Data Bank Entry:

PDB ID : 2ves

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2007-10-26

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:	24.805
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.081	992.250

% Hydrophobic	% Polar
48.30	51.70
According to VolSite

Ligand :

HET Code:	GVR
Formula:	C23H20N2O4S
Molecular weight:	420.481 g/mol
DrugBank ID:	DB07861
Buried Surface Area:	69.72 %
Polar Surface area:	103.88 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
57.2885	37.663	16.1647

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
C6	CD2	LEU- 18	3.28	0	Hydrophobic	false
C4	CD2	LEU- 18	3.4	0	Hydrophobic	false
C7	CD1	LEU- 18	3.36	0	Hydrophobic	false
N29	O	MET- 62	3.44	146.99	H-Bond (Ligand Donor)	false
C17	SD	MET- 62	4.23	0	Hydrophobic	false
C4	SD	MET- 62	3.85	0	Hydrophobic	false
O30	OE2	GLU- 77	2.51	175.12	H-Bond (Protein Donor)	false
C6	CD1	ILE- 102	4.46	0	Hydrophobic	false
O28	OG1	THR- 190	2.67	166.74	H-Bond (Protein Donor)	false
C26	CB	THR- 190	4.23	0	Hydrophobic	false
C6	CG2	THR- 190	4.07	0	Hydrophobic	false
C21	CB	ASP- 196	3.86	0	Hydrophobic	false
C9	CG1	ILE- 197	4.19	0	Hydrophobic	false
C10	CD1	ILE- 197	3.97	0	Hydrophobic	false
C22	CG1	ILE- 197	3.68	0	Hydrophobic	false
C21	CD1	LEU- 200	3.98	0	Hydrophobic	false
C5	CD1	LEU- 200	4.1	0	Hydrophobic	false
C9	CB	ALA- 206	4.19	0	Hydrophobic	false
C11	CB	ALA- 214	3.55	0	Hydrophobic	false
O28	ZN	ZN- 1295	2.03	0	Metal Acceptor	false
O30	ZN	ZN- 1295	2.25	0	Metal Acceptor	false