scPDB - 3mo5 entry

Protein Data Bank Entry:

PDB ID : 3mo5

Resolution :2.140 Å

Experimental Method : X-ray

Deposition Date : 2010-04-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.870	6.870	6.870	0.000	6.870	2

List of CHEMBLId :

CHEMBL1232453

Binding Site :

Uniprot Annotation

Name:	Histone-lysine N-methyltransferase EHMT1
ID:	EHMT1_HUMAN
AC:	Q9H9B1
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.605
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.010	1586.250

% Hydrophobic	% Polar
36.17	63.83
According to VolSite

Ligand :

HET Code:	E72
Formula:	C29H56N8O2
Molecular weight:	548.807 g/mol
DrugBank ID:	-
Buried Surface Area:	51.83 %
Polar Surface area:	132.46 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	4
Rule of Five Violation:	2
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
15.006	42.7874	36.1687

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
NAY	OD1	ASP- 1131	2.79	167.42	H-Bond (Ligand Donor)	false
NAY	OD2	ASP- 1131	3.1	127.83	H-Bond (Ligand Donor)	false
NAY	OD1	ASP- 1131	2.79	0	Ionic (Ligand Cationic)	false
NAY	OD2	ASP- 1131	3.1	0	Ionic (Ligand Cationic)	false
CAV	CB	ALA- 1134	4.24	0	Hydrophobic	false
CAM	CB	ASP- 1140	4.31	0	Hydrophobic	false
CAC	CB	ASP- 1140	3.82	0	Hydrophobic	false
CAT	CB	ASP- 1140	3.68	0	Hydrophobic	false
NAN	OD2	ASP- 1140	2.78	157.68	H-Bond (Ligand Donor)	false
NBG	O	SER- 1141	3	141.43	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 1143	3.66	0	Hydrophobic	false
CAF	CB	LEU- 1143	4.12	0	Hydrophobic	false
CBD	CD1	PHE- 1144	4.38	0	Hydrophobic	false
N3	OD1	ASP- 1145	2.76	168.97	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 1145	3.36	132.84	H-Bond (Ligand Donor)	false
CBD	CE1	PHE- 1209	4.48	0	Hydrophobic	false
CBE	CD2	TYR- 1211	3.81	0	Hydrophobic	false
CBD	CB	TYR- 1211	4.22	0	Hydrophobic	false
C5	CD	ARG- 1214	4.05	0	Hydrophobic	false
CAF	CD	ARG- 1214	3.62	0	Hydrophobic	false
CAA	CG	ARG- 1214	3.99	0	Hydrophobic	false
CAM	CD1	PHE- 1215	3.37	0	Hydrophobic	false
CBE	CD1	PHE- 1215	4.14	0	Hydrophobic	false
CBC	CB	PHE- 1215	3.89	0	Hydrophobic	false
CAP	CD1	ILE- 1218	4.28	0	Hydrophobic	false
CAC	CD1	ILE- 1218	3.8	0	Hydrophobic	false
CAM	CG	LYS- 1219	4.13	0	Hydrophobic	false