scPDB - 1px0 entry

Protein Data Bank Entry:

PDB ID : 1px0

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2003-07-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Halohydrin dehalogenase
ID:	Q93D82_RHIRD
AC:	Q93D82
Organism:	Rhizobium radiobacter
Reign:	Bacteria
TaxID:	358
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	92 %
D	8 %

Ligand binding site composition:

B-Factor:	13.997
Number of residues:	26
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.958	290.250

% Hydrophobic	% Polar
62.79	37.21
According to VolSite

Ligand :

HET Code:	RPN
Formula:	C8H8N4O3
Molecular weight:	208.174 g/mol
DrugBank ID:	DB04472
Buried Surface Area:	83.12 %
Polar Surface area:	115.8 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
42.7342	5.43513	9.95207

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
C2	CB	SER- 132	4.36	0	Hydrophobic	false
O3	OG	SER- 132	2.54	149.51	H-Bond (Protein Donor)	false
C12	CG2	THR- 134	4.15	0	Hydrophobic	false
C11	CZ3	TRP- 139	3.15	0	Hydrophobic	false
C2	CE1	TYR- 145	4.31	0	Hydrophobic	false
C8	CZ	TYR- 145	3.2	0	Hydrophobic	false
O3	OH	TYR- 145	2.64	159.73	H-Bond (Protein Donor)	false
N7	N	LEU- 178	3.17	142.25	H-Bond (Protein Donor)	false
C2	CD1	PHE- 186	4.28	0	Hydrophobic	false
C9	CD2	PHE- 186	3.37	0	Hydrophobic	false
C8	CB	PHE- 186	4.18	0	Hydrophobic	false
C11	CZ2	TRP- 249	3.45	0	Hydrophobic	false