scPDB - 3ozs entry

Protein Data Bank Entry:

PDB ID : 3ozs

Resolution :1.440 Å

Experimental Method : X-ray

Deposition Date : 2010-09-27

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:	43.043
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.697	418.500

% Hydrophobic	% Polar
58.87	41.13
According to VolSite

Ligand :

HET Code:	OZS
Formula:	C18H16F3N4O8
Molecular weight:	473.337 g/mol
DrugBank ID:	-
Buried Surface Area:	70.46 %
Polar Surface area:	185.72 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-20.1068	29.4982	9.73788

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
C19	SD	MET- 40	3.99	0	Hydrophobic	false
C24	CB	MET- 40	4.32	0	Hydrophobic	false
C20	CB	MET- 40	3.81	0	Hydrophobic	false
F31	CD2	LEU- 65	3.89	0	Hydrophobic	false
C15	CB	MET- 89	4.18	0	Hydrophobic	false
F30	SD	MET- 89	4.12	0	Hydrophobic	false
F31	SD	MET- 89	3.95	0	Hydrophobic	false
O8	OE1	GLU- 90	2.94	162.52	H-Bond (Ligand Donor)	false
O8	OE2	GLU- 90	3.46	135.88	H-Bond (Ligand Donor)	false
O9	OE2	GLU- 90	2.52	175.02	H-Bond (Ligand Donor)	false
F30	CB	ILE- 91	3.92	0	Hydrophobic	false
C2	CG2	ILE- 91	4.35	0	Hydrophobic	false
F29	CB	SER- 119	3.54	0	Hydrophobic	false
C3	CB	HIS- 142	4.33	0	Hydrophobic	false
C2	CZ2	TRP- 143	3.89	0	Hydrophobic	false
O26	NZ	LYS- 144	2.9	166.57	H-Bond (Protein Donor)	false
O27	ND2	ASN- 170	2.81	139.88	H-Bond (Protein Donor)	false
C24	CG	PRO- 174	3.71	0	Hydrophobic	false
C22	CD1	LEU- 198	4.03	0	Hydrophobic	false
O27	OE1	GLU- 199	3.32	162.78	H-Bond (Ligand Donor)	false
O26	MG	MG- 222	2.15	0	Metal Acceptor	false
O27	MG	MG- 222	2.16	0	Metal Acceptor	false