scPDB - 3oe4 entry

Protein Data Bank Entry:

PDB ID : 3oe4

Resolution :1.490 Å

Experimental Method : X-ray

Deposition Date : 2010-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Catechol O-methyltransferase
ID:	COMT_RAT
AC:	P22734
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	2.1.1.6

Chains:

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

Ligand binding site composition:

B-Factor:	24.829
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.488	327.375

% Hydrophobic	% Polar
59.79	40.21
According to VolSite

Ligand :

HET Code:	610
Formula:	C19H17N6O8
Molecular weight:	457.374 g/mol
DrugBank ID:	-
Buried Surface Area:	68.07 %
Polar Surface area:	211.49 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
20.4167	-29.7355	9.67303

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
C21	CE	MET- 40	4.05	0	Hydrophobic	false
C18	CB	MET- 40	3.8	0	Hydrophobic	false
C1	CD1	TYR- 68	4.39	0	Hydrophobic	false
C5	CB	TYR- 68	4.47	0	Hydrophobic	false
O8	OE2	GLU- 90	3.22	136.38	H-Bond (Ligand Donor)	false
O8	OE1	GLU- 90	2.69	150.35	H-Bond (Ligand Donor)	false
O9	OE2	GLU- 90	2.63	159.58	H-Bond (Ligand Donor)	false
N33	N	ILE- 91	3.08	132.36	H-Bond (Protein Donor)	false
C3	CG2	ILE- 91	4.19	0	Hydrophobic	false
N31	N	SER- 119	2.8	161.75	H-Bond (Protein Donor)	false
C2	CE2	TRP- 143	4.3	0	Hydrophobic	false
O23	NZ	LYS- 144	2.9	167.97	H-Bond (Protein Donor)	false
O24	ND2	ASN- 170	2.77	140.32	H-Bond (Protein Donor)	false
C19	CG	PRO- 174	4.33	0	Hydrophobic	false
C21	CG	PRO- 174	3.68	0	Hydrophobic	false
C19	CD1	LEU- 198	3.99	0	Hydrophobic	false
O24	OE1	GLU- 199	3.41	162.55	H-Bond (Ligand Donor)	false
O23	MG	MG- 222	2.11	0	Metal Acceptor	false
O24	MG	MG- 222	2.16	0	Metal Acceptor	false