scPDB - 4oze entry

Protein Data Bank Entry:

PDB ID : 4oze

Resolution :1.610 Å

Experimental Method : X-ray

Deposition Date : 2014-02-15

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_AQUAE
AC:	O67648
Organism:	Aquifex aeolicus
Reign:	Bacteria
TaxID:	224324
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	22.631
Number of residues:	60
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	3
Water Molecules:	3
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.440	1977.750

% Hydrophobic	% Polar
43.52	56.48
According to VolSite

Ligand :

HET Code:	24G
Formula:	C29H50N3O18P2
Molecular weight:	790.664 g/mol
DrugBank ID:	-
Buried Surface Area:	61.84 %
Polar Surface area:	350.53 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	23

Mass center Coordinates

X	Y	Z
15.6103	11.3225	-13.7171

Binding mode :

What is Poseview ?

2D View
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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
C42	CD1	ILE- 18	3.71	0	Hydrophobic	false
O31	NH2	ARG- 137	2.81	127.07	H-Bond (Protein Donor)	false
N34	O	GLU- 154	3	169.11	H-Bond (Ligand Donor)	false
O39	N	GLU- 154	2.93	161.67	H-Bond (Protein Donor)	false
C7	CZ	PHE- 180	3.48	0	Hydrophobic	false
O9	O	PHE- 180	2.63	146.05	H-Bond (Ligand Donor)	false
C43	SG	CYS- 181	4.12	0	Hydrophobic	false
C49	CD1	ILE- 186	4.38	0	Hydrophobic	false
C46	CG1	ILE- 186	3.9	0	Hydrophobic	false
C45	CG2	ILE- 186	4.47	0	Hydrophobic	false
C43	CD1	ILE- 189	4.22	0	Hydrophobic	false
C40	CD1	ILE- 189	3.95	0	Hydrophobic	false
C52	CB	SER- 199	4.37	0	Hydrophobic	false
C51	CG	LEU- 200	4.14	0	Hydrophobic	false
C50	CD2	LEU- 200	4.46	0	Hydrophobic	false
C48	CG2	VAL- 205	3.71	0	Hydrophobic	false
C7	CD	LYS- 227	4.3	0	Hydrophobic	false
O18	NZ	LYS- 227	3.13	129.62	H-Bond (Protein Donor)	false
O5	NZ	LYS- 227	3.36	120.81	H-Bond (Protein Donor)	false
O8	NZ	LYS- 227	2.72	161.8	H-Bond (Protein Donor)	false
O22	NZ	LYS- 227	2.77	150.57	H-Bond (Protein Donor)	false
O18	NZ	LYS- 227	3.13	0	Ionic (Protein Cationic)	false
O22	NZ	LYS- 227	2.77	0	Ionic (Protein Cationic)	false
O18	N	HIS- 253	2.87	152.31	H-Bond (Protein Donor)	false
O18	O	HOH- 714	2.7	152.43	H-Bond (Protein Donor)	false
O17	O	HOH- 717	2.6	161.47	H-Bond (Protein Donor)	false