scPDB - 2i62 entry

Protein Data Bank Entry:

PDB ID : 2i62

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-08-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Nicotinamide N-methyltransferase
ID:	NNMT_MOUSE
AC:	O55239
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	24.417
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.960	428.625

% Hydrophobic	% Polar
51.97	48.03
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	83.37 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.0042	18.0147	11.3821

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'	CE2	TYR- 12	4.02	0	Hydrophobic	false
C2'	CD2	TYR- 12	3.62	0	Hydrophobic	false
SD	CZ	PHE- 16	4.17	0	Hydrophobic	false
C3'	CE1	PHE- 16	4.06	0	Hydrophobic	false
CB	CE2	TYR- 21	4.23	0	Hydrophobic	false
SD	CZ	TYR- 21	3.84	0	Hydrophobic	false
OXT	OH	TYR- 21	2.73	178.21	H-Bond (Protein Donor)	false
OXT	OH	TYR- 26	2.65	120.09	H-Bond (Protein Donor)	false
N	O	GLY- 64	2.69	167.3	H-Bond (Ligand Donor)	false
O	OH	TYR- 70	2.63	144.35	H-Bond (Protein Donor)	false
O3'	OD1	ASP- 86	2.95	160.91	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 86	2.83	143.93	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 86	3.36	129.22	H-Bond (Ligand Donor)	false
O2'	OG1	THR- 88	2.71	147.14	H-Bond (Protein Donor)	false
N6	OD1	ASP- 143	3.25	154.79	H-Bond (Ligand Donor)	false
N1	N	VAL- 144	3.05	167.4	H-Bond (Protein Donor)	false
N	O	THR- 164	2.72	163.04	H-Bond (Ligand Donor)	false
O	OG1	THR- 164	2.77	173.28	H-Bond (Protein Donor)	false
CG	CB	LEU- 165	3.98	0	Hydrophobic	false
C1'	SG	CYS- 166	4.42	0	Hydrophobic	false
C5'	CB	ALA- 169	4.18	0	Hydrophobic	false