scPDB - 2e0n entry

Protein Data Bank Entry:

PDB ID : 2e0n

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-10-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Precorrin-2 C20-methyltransferase
ID:	Q8KFD9_CHLTE
AC:	Q8KFD9
Organism:	Chlorobium tepidum
Reign:	Bacteria
TaxID:	194439
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	24.423
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.597	931.500

% Hydrophobic	% Polar
58.33	41.67
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	82.48 %
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
22.5931	11.605	38.1142

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
N6	O	PRO- 14	2.77	142	H-Bond (Ligand Donor)	false
N	O	ASP- 106	3.01	131.21	H-Bond (Ligand Donor)	false
O	N	ASP- 106	2.84	173.89	H-Bond (Protein Donor)	false
N	O	PHE- 109	2.81	156.57	H-Bond (Ligand Donor)	false
SD	CB	TYR- 110	3.75	0	Hydrophobic	false
CG	CB	TYR- 110	4.38	0	Hydrophobic	false
OXT	N	ALA- 135	2.81	168.92	H-Bond (Protein Donor)	false
C1'	CB	ALA- 135	4.21	0	Hydrophobic	false
C4'	CE	MET- 179	3.83	0	Hydrophobic	false
C1'	CG	MET- 179	4.35	0	Hydrophobic	false
CB	CE	MET- 179	3.57	0	Hydrophobic	false
SD	CE	MET- 179	3.98	0	Hydrophobic	false
C5'	CG	LYS- 180	4.13	0	Hydrophobic	false
C4'	CG	LYS- 180	4.16	0	Hydrophobic	false
N6	O	VAL- 205	3.27	141.54	H-Bond (Ligand Donor)	false
N1	N	VAL- 205	2.99	152.94	H-Bond (Protein Donor)	false
C5'	CZ	TYR- 226	3.97	0	Hydrophobic	false
C3'	CE2	TYR- 226	4.21	0	Hydrophobic	false
O3'	O	TYR- 226	2.9	158.99	H-Bond (Ligand Donor)	false
C3'	CD2	PHE- 227	4.14	0	Hydrophobic	false
O3'	O	HOH- 361	3.46	134.84	H-Bond (Ligand Donor)	false