scPDB - 3pcf entry

Protein Data Bank Entry:

PDB ID : 3pcf

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 1997-06-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Protocatechuate 3,4-dioxygenase beta chain
ID:	PCXB_PSEPU
AC:	P00437
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	303
EC Number:	1.13.11.3

Chains:

Chain Name:	Percentage of Residues within binding site
M	64 %
O	36 %

Ligand binding site composition:

B-Factor:	16.721
Number of residues:	12
Including
Standard Amino Acids:	11
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.289	1265.625

% Hydrophobic	% Polar
48.00	52.00
According to VolSite

Ligand :

HET Code:	FHB
Formula:	C7H4FO3
Molecular weight:	155.103 g/mol
DrugBank ID:	-
Buried Surface Area:	40.51 %
Polar Surface area:	60.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
27.4258	20.2615	24.8218

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
C3	CD1	LEU- 320	4.38	0	Hydrophobic	false
F3	CD2	LEU- 320	3.96	0	Hydrophobic	false
C2	CD2	LEU- 320	4.15	0	Hydrophobic	false
C6	CB	PRO- 322	4.17	0	Hydrophobic	false
C1	CG	PRO- 322	3.89	0	Hydrophobic	false
C4	CG2	ILE- 328	4.04	0	Hydrophobic	false
C5	CD1	ILE- 328	4.38	0	Hydrophobic	false
O4	O	ARG- 333	2.72	173.62	H-Bond (Ligand Donor)	false
C3	CD	ARG- 333	4.08	0	Hydrophobic	false
C4	CD	ARG- 333	3.78	0	Hydrophobic	false