scPDB - 5fhq entry

Protein Data Bank Entry:

PDB ID : 5fhq

Resolution :1.630 Å

Experimental Method : X-ray

Deposition Date : 2015-12-22

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:	21.835
Number of residues:	21
Including
Standard Amino Acids:	18
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.857	472.500

% Hydrophobic	% Polar
67.14	32.86
According to VolSite

Ligand :

HET Code:	DNC
Formula:	C6H3N2O6
Molecular weight:	199.098 g/mol
DrugBank ID:	DB02105
Buried Surface Area:	58.91 %
Polar Surface area:	134.92 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
13.7817	7.3815	78.1848

Binding mode :

What is Poseview ?

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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
C4	CB	MET- 40	4.4	0	Hydrophobic	false
C1	CB	MET- 40	4.11	0	Hydrophobic	false
O2	NZ	LYS- 144	2.81	151.86	H-Bond (Protein Donor)	false
O4	NZ	LYS- 144	2.94	0	Ionic (Protein Cationic)	false
O1	ND2	ASN- 170	2.79	142.36	H-Bond (Protein Donor)	false
C4	CG	PRO- 174	3.78	0	Hydrophobic	false
C6	CG	PRO- 174	4.5	0	Hydrophobic	false
C6	CD1	LEU- 198	4.15	0	Hydrophobic	false
O1	MG	MG- 303	2.16	0	Metal Acceptor	false
O2	MG	MG- 303	2.17	0	Metal Acceptor	false