scPDB - 1phh entry

Protein Data Bank Entry:

PDB ID : 1phh

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1987-11-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	p-hydroxybenzoate hydroxylase
ID:	PHHY_PSEFL
AC:	P00438
Organism:	Pseudomonas fluorescens
Reign:	Bacteria
TaxID:	294
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	9.014
Number of residues:	58
Including
Standard Amino Acids:	58
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.921	688.500

% Hydrophobic	% Polar
44.61	55.39
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	64.85 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
22.8196	96.8261	58.2611

Binding mode :

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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
O3B	OE1	GLU- 32	2.59	158.53	H-Bond (Ligand Donor)	false
O2B	OE1	GLU- 32	3.36	149.18	H-Bond (Ligand Donor)	false
O2B	OE2	GLU- 32	2.51	150.78	H-Bond (Ligand Donor)	false
O1A	CZ	ARG- 42	3.75	0	Ionic (Protein Cationic)	false
O1A	CZ	ARG- 44	3.74	0	Ionic (Protein Cationic)	false
O1A	NH2	ARG- 44	2.77	129.15	H-Bond (Protein Donor)	false
C8	CG	ARG- 44	4.46	0	Hydrophobic	false
O4	N	GLY- 46	3.48	174.6	H-Bond (Protein Donor)	false
N3	O	VAL- 47	2.7	129.09	H-Bond (Ligand Donor)	false
O4	N	VAL- 47	3.36	156.64	H-Bond (Protein Donor)	false
C7M	CE3	TRP- 185	4.23	0	Hydrophobic	false
C7M	CE1	TYR- 222	3.73	0	Hydrophobic	false
O3'	OD1	ASP- 286	3.37	156.76	H-Bond (Ligand Donor)	false
O2P	N	ASP- 286	3.01	144.48	H-Bond (Protein Donor)	false
C8M	CG	PRO- 293	4.43	0	Hydrophobic	false
C7	CB	PRO- 293	3.84	0	Hydrophobic	false
C8	CB	PRO- 293	4.03	0	Hydrophobic	false
N1	N	LEU- 299	3.49	154.7	H-Bond (Protein Donor)	false
C3'	CB	LEU- 299	4.36	0	Hydrophobic	false
C4'	CD1	LEU- 299	3.33	0	Hydrophobic	false
C5'	CB	ALA- 302	4.5	0	Hydrophobic	false