scPDB - 3oa2 entry

Protein Data Bank Entry:

PDB ID : 3oa2

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2010-08-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate oxidase
ID:	WBPB_PSEAE
AC:	G3XD23
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	9 %
C	86 %
D	5 %

Ligand binding site composition:

B-Factor:	15.562
Number of residues:	47
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.651	1829.250

% Hydrophobic	% Polar
43.54	56.46
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	71.37 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
65.2454	23.709	30.5727

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
O2A	N	TYR- 12	2.83	166.77	H-Bond (Protein Donor)	false
O2N	N	ILE- 13	2.95	175.32	H-Bond (Protein Donor)	false
C5D	CG2	ILE- 13	3.83	0	Hydrophobic	false
C4N	CD1	ILE- 13	3.59	0	Hydrophobic	false
O3B	OD1	ASP- 33	3.43	126.98	H-Bond (Ligand Donor)	false
O3B	OD2	ASP- 33	2.68	179.07	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 33	2.7	155.1	H-Bond (Ligand Donor)	false
O2A	OG	SER- 37	2.66	153.23	H-Bond (Protein Donor)	false
N6A	OE1	GLU- 55	3.02	162.84	H-Bond (Ligand Donor)	false
O3D	OD1	ASN- 81	2.75	161.75	H-Bond (Ligand Donor)	false
C4D	CB	GLU- 101	4.13	0	Hydrophobic	false
N7N	OE1	GLU- 101	2.78	161.84	H-Bond (Ligand Donor)	false
O2D	O	LYS- 102	2.79	159.27	H-Bond (Ligand Donor)	false
O7N	NE2	GLN- 130	3.07	159.58	H-Bond (Protein Donor)	false
N7N	OE1	GLN- 130	3.24	167.03	H-Bond (Ligand Donor)	false
O1A	NE1	TRP- 171	2.79	161.81	H-Bond (Protein Donor)	false
C5D	CZ2	TRP- 171	4.39	0	Hydrophobic	false
C3D	CH2	TRP- 171	3.8	0	Hydrophobic	false
O1N	NZ	LYS- 172	2.81	172.05	H-Bond (Protein Donor)	false
O1N	NZ	LYS- 172	2.81	0	Ionic (Protein Cationic)	false
O5B	O	HOH- 352	3.39	150.37	H-Bond (Protein Donor)	false
O2D	O	HOH- 416	2.7	151.64	H-Bond (Protein Donor)	false
O2D	O	HOH- 423	3.38	120.15	H-Bond (Protein Donor)	false