scPDB - 4a6e entry

Protein Data Bank Entry:

PDB ID : 4a6e

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2011-11-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetylserotonin O-methyltransferase
ID:	ASMT_HUMAN
AC:	P46597
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.4

Chains:

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

Ligand binding site composition:

B-Factor:	57.084
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.189	1390.500

% Hydrophobic	% Polar
57.04	42.96
According to VolSite

Ligand :

HET Code:	ASE
Formula:	C12H14N2O2
Molecular weight:	218.252 g/mol
DrugBank ID:	DB04275
Buried Surface Area:	68.38 %
Polar Surface area:	65.12 Å2

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

Mass center Coordinates

X	Y	Z
2.57531	33.2451	43.3062

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
C11	CE	MET- 105	3.68	0	Hydrophobic	false
C11	CG	LEU- 160	4.2	0	Hydrophobic	false
C2	CD2	LEU- 160	3.7	0	Hydrophobic	false
O10	NE2	HIS- 255	2.81	128.28	H-Bond (Protein Donor)	false
O10	OD1	ASP- 256	2.53	129.8	H-Bond (Ligand Donor)	false
C15	CE1	TYR- 299	3.38	0	Hydrophobic	false
C15	CB	ASN- 302	4.16	0	Hydrophobic	false
O16	ND2	ASN- 302	2.81	123.48	H-Bond (Protein Donor)	false
C4	CE	MET- 303	3.7	0	Hydrophobic	false
C5	CB	GLN- 306	4.42	0	Hydrophobic	false
N9	OE1	GLN- 306	3.05	146.12	H-Bond (Ligand Donor)	false
C4	CG2	THR- 307	3.56	0	Hydrophobic	false