scPDB - 1jr4 entry

Protein Data Bank Entry:

PDB ID : 1jr4

Resolution :2.630 Å

Experimental Method : X-ray

Deposition Date : 2001-08-10

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:	38.677
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
1.121	442.125

% Hydrophobic	% Polar
73.28	26.72
According to VolSite

Ligand :

HET Code:	CL4
Formula:	C19H18N7O8
Molecular weight:	472.388 g/mol
DrugBank ID:	DB03907
Buried Surface Area:	72.94 %
Polar Surface area:	237.51 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
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
40.8618	11.7208	18.1861

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
C22	CB	MET- 40	3.86	0	Hydrophobic	false
O8	OE1	GLU- 90	2.96	162.96	H-Bond (Ligand Donor)	false
O10	OE2	GLU- 90	2.62	168.95	H-Bond (Ligand Donor)	false
C11	CG	MET- 91	4.45	0	Hydrophobic	false
N20	N	MET- 91	3.13	143.76	H-Bond (Protein Donor)	false
C7	CD1	TYR- 95	4.01	0	Hydrophobic	false
N17	OG	SER- 119	3.26	125.75	H-Bond (Ligand Donor)	false
N18	N	SER- 119	2.71	174.32	H-Bond (Protein Donor)	false
N17	OE1	GLN- 120	3.22	146.6	H-Bond (Ligand Donor)	false
C11	CB	HIS- 142	4.31	0	Hydrophobic	false
C9	CH2	TRP- 143	4.2	0	Hydrophobic	false
O29	NZ	LYS- 144	3.04	144.5	H-Bond (Protein Donor)	false
C23	CB	ASN- 170	4.47	0	Hydrophobic	false
O28	ND2	ASN- 170	2.64	131.14	H-Bond (Protein Donor)	false
C24	CG	PRO- 174	4.46	0	Hydrophobic	false
C26	CG	PRO- 174	3.47	0	Hydrophobic	false
C24	CD1	LEU- 198	4	0	Hydrophobic	false
O28	MG	MG- 300	1.96	0	Metal Acceptor	false
O29	MG	MG- 300	2.33	0	Metal Acceptor	false