scPDB - 2toh entry

Protein Data Bank Entry:

PDB ID : 2toh

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1998-08-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine 3-monooxygenase
ID:	TY3H_RAT
AC:	P04177
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	1.14.16.2

Chains:

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

Ligand binding site composition:

B-Factor:	45.092
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.859	688.500

% Hydrophobic	% Polar
54.41	45.59
According to VolSite

Ligand :

HET Code:	HBI
Formula:	C9H13N5O3
Molecular weight:	239.231 g/mol
DrugBank ID:	DB04400
Buried Surface Area:	67.55 %
Polar Surface area:	132.33 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
74.6306	58.9829	34.927

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
C11	CG1	VAL- 291	3.86	0	Hydrophobic	false
C7	CD2	LEU- 294	3.91	0	Hydrophobic	false
C9	CD2	LEU- 294	4.33	0	Hydrophobic	false
N8	O	LEU- 295	3.05	139.72	H-Bond (Ligand Donor)	false
C7	CB	LEU- 295	3.33	0	Hydrophobic	false
O9	N	LEU- 295	3.19	125.21	H-Bond (Protein Donor)	false
C7	CD2	MTY- 300	3.47	0	Hydrophobic	false
C9	CD2	MTY- 300	3.82	0	Hydrophobic	false
C9	CB	GLN- 310	4.41	0	Hydrophobic	false
C11	CG2	THR- 312	4.02	0	Hydrophobic	false
C10	CG	PRO- 327	3.89	0	Hydrophobic	false
O4	OH	TYR- 371	3.2	135.98	H-Bond (Protein Donor)	false