scPDB - 2puj entry

Protein Data Bank Entry:

PDB ID : 2puj

Resolution :1.570 Å

Experimental Method : X-ray

Deposition Date : 2007-05-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase
ID:	BPHD_BURXL
AC:	P47229
Organism:	Burkholderia xenovorans
Reign:	Bacteria
TaxID:	266265
EC Number:	3.7.1.8

Chains:

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

Ligand binding site composition:

B-Factor:	20.474
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.859	489.375

% Hydrophobic	% Polar
80.00	20.00
According to VolSite

Ligand :

HET Code:	HPZ
Formula:	C12H9O4
Molecular weight:	217.197 g/mol
DrugBank ID:	DB07915
Buried Surface Area:	71.65 %
Polar Surface area:	77.43 Å2

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

Mass center Coordinates

X	Y	Z
-0.139563	14.4722	-17.8517

Binding mode :

What is Poseview ?

2D View
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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
OA4	N	GLY- 42	2.69	150.12	H-Bond (Protein Donor)	false
OA1	N	GLY- 43	2.81	162.61	H-Bond (Protein Donor)	false
CB1	CB	ALA- 112	3.77	0	Hydrophobic	false
CB2	CB	MET- 113	4.07	0	Hydrophobic	false
OA4	N	MET- 113	2.8	151.69	H-Bond (Protein Donor)	false
CB6	CD1	ILE- 153	3.3	0	Hydrophobic	false
OA3	NH2	ARG- 190	3.08	131.07	H-Bond (Protein Donor)	false
OA2	NH1	ARG- 190	3	147.71	H-Bond (Protein Donor)	false
OA2	NH2	ARG- 190	3.29	135.61	H-Bond (Protein Donor)	false
OA2	CZ	ARG- 190	3.57	0	Ionic (Protein Cationic)	false
CB3	CD1	LEU- 213	3.84	0	Hydrophobic	false
CB5	CG2	VAL- 240	3.52	0	Hydrophobic	false