scPDB - 2aov entry

Protein Data Bank Entry:

PDB ID : 2aov

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2005-08-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histamine N-methyltransferase
ID:	HNMT_HUMAN
AC:	P50135
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.8

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	31.800
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.178	1444.500

% Hydrophobic	% Polar
53.97	46.03
According to VolSite

Ligand :

HET Code:	C2M
Formula:	C11H10Cl2N4
Molecular weight:	269.130 g/mol
DrugBank ID:	DB04655
Buried Surface Area:	65.75 %
Polar Surface area:	77.81 Å2

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

Mass center Coordinates

X	Y	Z
41.9927	-35.0851	-3.33482

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
N3	OE2	GLU- 28	2.54	140.37	H-Bond (Ligand Donor)	false
C7	CB	TYR- 146	4.45	0	Hydrophobic	false
CL2	CD2	TYR- 146	3.59	0	Hydrophobic	false
C12	CG1	VAL- 173	3.56	0	Hydrophobic	false
C12	CE2	TRP- 179	3.43	0	Hydrophobic	false
CL1	CE2	TRP- 183	4.36	0	Hydrophobic	false
CL2	CZ2	TRP- 183	4.2	0	Hydrophobic	false
CL1	CE2	TYR- 198	3.37	0	Hydrophobic	false
CL2	CD2	TYR- 198	4.34	0	Hydrophobic	false
CL1	CB	GLU- 246	3.99	0	Hydrophobic	false