scPDB - 2aot entry

Protein Data Bank Entry:

PDB ID : 2aot

Resolution :1.900 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:	36.779
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.154	1404.000

% Hydrophobic	% Polar
56.73	43.27
According to VolSite

Ligand :

HET Code:	2PM
Formula:	C17H22NO
Molecular weight:	256.363 g/mol
DrugBank ID:	DB01075
Buried Surface Area:	70.48 %
Polar Surface area:	13.67 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
52.947	-12.7122	30.2645

Binding mode :

What is Poseview ?

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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
C3	CD2	LEU- 8	4.48	0	Hydrophobic	false
C10	CB	TYR- 146	3.57	0	Hydrophobic	false
C14	CH2	TRP- 179	3.6	0	Hydrophobic	false
C7	CZ2	TRP- 183	3.98	0	Hydrophobic	false
C14	CZ2	TRP- 183	4.1	0	Hydrophobic	false
C10	CB	CYS- 196	4.48	0	Hydrophobic	false
C11	SG	CYS- 196	3.75	0	Hydrophobic	false
C12	CE2	TYR- 198	3.47	0	Hydrophobic	false
C14	CE2	PHE- 243	4.38	0	Hydrophobic	false
C2	CE1	PHE- 243	3.47	0	Hydrophobic	false
C4	CB	GLU- 246	4.37	0	Hydrophobic	false
N1	O	HOH- 653	2.73	157.37	H-Bond (Ligand Donor)	false