scPDB - 3mo2 entry

Protein Data Bank Entry:

PDB ID : 3mo2

Resolution :2.490 Å

Experimental Method : X-ray

Deposition Date : 2010-04-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
C	100 %

Ligand binding site composition:

B-Factor:	35.711
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.389	678.375

% Hydrophobic	% Polar
39.80	60.20
According to VolSite

Ligand :

HET Code:	E67
Formula:	C31H50N7O2
Molecular weight:	552.774 g/mol
DrugBank ID:	-
Buried Surface Area:	49.51 %
Polar Surface area:	104.82 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	3
Rule of Five Violation:	1
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
-29.5456	25.774	-14.7993

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
NBG	O	HOH- 19	3.18	152.23	H-Bond (Ligand Donor)	false
NAY	OD2	ASP- 1131	3.18	152.94	H-Bond (Ligand Donor)	false
NAY	OD1	ASP- 1131	3.11	143.29	H-Bond (Ligand Donor)	false
NAY	OD2	ASP- 1131	3.18	0	Ionic (Ligand Cationic)	false
NAY	OD1	ASP- 1131	3.11	0	Ionic (Ligand Cationic)	false
CAV	CB	ALA- 1134	3.95	0	Hydrophobic	false
CAW	CB	ASP- 1135	4.27	0	Hydrophobic	false
CAM	CB	ASP- 1140	4.42	0	Hydrophobic	false
CAC	CB	ASP- 1140	3.97	0	Hydrophobic	false
CAT	CB	ASP- 1140	3.44	0	Hydrophobic	false
NAN	OD2	ASP- 1140	2.97	159.16	H-Bond (Ligand Donor)	false
CAF	CB	LEU- 1143	4.37	0	Hydrophobic	false
C5	CD1	LEU- 1143	3.73	0	Hydrophobic	false
N3	OD1	ASP- 1145	2.82	150.28	H-Bond (Ligand Donor)	false
N3	OD2	ASP- 1145	3.09	144.2	H-Bond (Ligand Donor)	false
CBD	CE1	PHE- 1209	4.34	0	Hydrophobic	false
CBC	CB	TYR- 1211	4.21	0	Hydrophobic	false
CBD	CG	TYR- 1211	3.89	0	Hydrophobic	false
CBE	CD2	TYR- 1211	4.13	0	Hydrophobic	false
C5	CD	ARG- 1214	4.16	0	Hydrophobic	false
CAA	CG	ARG- 1214	4.35	0	Hydrophobic	false
CAF	CD	ARG- 1214	3.78	0	Hydrophobic	false
CAA	CB	PHE- 1215	4.49	0	Hydrophobic	false
CAM	CD1	PHE- 1215	3.51	0	Hydrophobic	false
CBB	CD1	PHE- 1215	4.45	0	Hydrophobic	false
CBC	CB	PHE- 1215	4.2	0	Hydrophobic	false
CBE	CD1	PHE- 1215	4.18	0	Hydrophobic	false
CAC	CD1	ILE- 1218	3.95	0	Hydrophobic	false
CAM	CG	LYS- 1219	3.76	0	Hydrophobic	false