scPDB - 2puh entry

Protein Data Bank Entry:

PDB ID : 2puh

Resolution :1.820 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:	27.453
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.674	465.750

% Hydrophobic	% Polar
76.81	23.19
According to VolSite

Ligand :

HET Code:	HPK
Formula:	C12H9O4
Molecular weight:	217.197 g/mol
DrugBank ID:	DB07911
Buried Surface Area:	77.95 %
Polar Surface area:	74.27 Å2

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

Mass center Coordinates

X	Y	Z
0.05425	14.4783	-17.3158

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
OA4	N	GLY- 42	2.68	152.77	H-Bond (Protein Donor)	false
OA1	N	GLY- 43	2.8	139	H-Bond (Protein Donor)	false
OA2	ND2	ASN- 51	3.03	164.51	H-Bond (Protein Donor)	false
CA5	CB	ALA- 112	3.64	0	Hydrophobic	false
CB1	CB	ALA- 112	4.15	0	Hydrophobic	false
CB2	CB	MET- 113	4.44	0	Hydrophobic	false
OA4	N	MET- 113	3.38	149.69	H-Bond (Protein Donor)	false
CA5	CD1	ILE- 153	4.1	0	Hydrophobic	false
CB6	CD1	ILE- 153	3.45	0	Hydrophobic	false
CA5	CD1	LEU- 156	3.82	0	Hydrophobic	false
OA2	CZ	ARG- 190	3.72	0	Ionic (Protein Cationic)	false
OA1	CZ	ARG- 190	3.68	0	Ionic (Protein Cationic)	false
OA2	NH1	ARG- 190	3	165.47	H-Bond (Protein Donor)	false
OA1	NH2	ARG- 190	2.78	172.02	H-Bond (Protein Donor)	false
CB4	CD1	LEU- 213	3.4	0	Hydrophobic	false
CA5	CD1	PHE- 239	4.22	0	Hydrophobic	false
CB6	CG1	VAL- 240	3.59	0	Hydrophobic	false
OA3	NE1	TRP- 266	2.88	135.19	H-Bond (Protein Donor)	false
OA2	NE1	TRP- 266	2.93	142.18	H-Bond (Protein Donor)	false