scPDB - 2zoz entry

Protein Data Bank Entry:

PDB ID : 2zoz

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2008-06-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Transcriptional regulator
ID:	Q8NMG3_CORGL
AC:	Q8NMG3
Organism:	Corynebacterium glutamicum
Reign:	Bacteria
TaxID:	196627
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	10 %
B	90 %

Ligand binding site composition:

B-Factor:	26.531
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.871	482.625

% Hydrophobic	% Polar
58.04	41.96
According to VolSite

Ligand :

HET Code:	ET
Formula:	C21H20N3
Molecular weight:	314.404 g/mol
DrugBank ID:	-
Buried Surface Area:	72.78 %
Polar Surface area:	55.92 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
44.6439	37.6183	41.8785

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
C17	CB	LEU- 59	4.2	0	Hydrophobic	false
C18	CG	LEU- 59	3.69	0	Hydrophobic	false
C22	CZ3	TRP- 63	3.89	0	Hydrophobic	false
C16	CB	TRP- 63	3.48	0	Hydrophobic	false
N24	O	THR- 87	3.34	156.44	H-Bond (Ligand Donor)	false
C9	CB	THR- 87	3.84	0	Hydrophobic	false
C10	CD1	LEU- 88	3.57	0	Hydrophobic	false
C20	CG1	VAL- 92	3.87	0	Hydrophobic	false
C7	CG1	VAL- 92	3.38	0	Hydrophobic	false
C19	CB	GLU- 96	4.14	0	Hydrophobic	false
C20	CD2	LEU- 100	4.33	0	Hydrophobic	false
C22	CD1	LEU- 100	4.18	0	Hydrophobic	false
C22	CZ3	TRP- 113	3.37	0	Hydrophobic	false
C3	CD1	ILE- 121	4.08	0	Hydrophobic	false
N23	OD1	ASP- 144	2.88	137.07	H-Bond (Ligand Donor)	false
C1	CB	PHE- 147	4.19	0	Hydrophobic	false
C11	CE1	PHE- 147	3.48	0	Hydrophobic	false
DuAr	DuAr	PHE- 147	3.93	0	Aromatic Face/Face	false
C3	CD1	ILE- 152	4.1	0	Hydrophobic	false
C4	CB	ILE- 152	4.35	0	Hydrophobic	false
N23	O	ILE- 152	3.32	147.57	H-Bond (Ligand Donor)	false