scPDB - 3bsy entry

Protein Data Bank Entry:

PDB ID : 3bsy

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-12-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetylbacillosamine N-acetyltransferase
ID:	PGLD_CAMJE
AC:	Q0P9D1
Organism:	Campylobacter jejuni subsp. jejuni serotype O:2
Reign:	Bacteria
TaxID:	192222
EC Number:	2.3.1.203

Chains:

Chain Name:	Percentage of Residues within binding site
A	62 %
C	38 %

Ligand binding site composition:

B-Factor:	16.853
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.370	509.625

% Hydrophobic	% Polar
66.89	33.11
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	40.89 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-8.65122	10.292	20.3576

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
O	OG	SER- 136	3.39	156.04	H-Bond (Protein Donor)	false
S1P	CB	SER- 136	3.82	0	Hydrophobic	false
S1P	CG2	VAL- 137	3.7	0	Hydrophobic	false
CH3	CG2	VAL- 137	4.49	0	Hydrophobic	false
C2P	CB	ALA- 142	3.58	0	Hydrophobic	false
C6P	CE2	PHE- 152	3.78	0	Hydrophobic	false
O5P	N	ILE- 155	2.88	169.99	H-Bond (Protein Donor)	false
C2P	CB	ILE- 155	3.8	0	Hydrophobic	false
CAP	CD2	LEU- 160	4.24	0	Hydrophobic	false
C6P	CG	LEU- 160	4.02	0	Hydrophobic	false
C2P	CG	PRO- 161	4.4	0	Hydrophobic	false
CEP	CG2	ILE- 170	3.8	0	Hydrophobic	false
N6A	O	GLY- 173	2.96	167.81	H-Bond (Ligand Donor)	false
O9P	N	GLY- 173	2.9	158.54	H-Bond (Protein Donor)	false
C2B	CG2	VAL- 178	4.08	0	Hydrophobic	false
CDP	CG1	VAL- 186	3.72	0	Hydrophobic	false
CDP	CG1	VAL- 188	3.4	0	Hydrophobic	false
CCP	SD	MET- 195	4.09	0	Hydrophobic	false
CDP	SD	MET- 195	4.12	0	Hydrophobic	false
C5B	CE	MET- 195	3.92	0	Hydrophobic	false
N1A	O	HOH- 404	2.66	179.95	H-Bond (Protein Donor)	false