scPDB - 4fag entry

Protein Data Bank Entry:

PDB ID : 4fag

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-05-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Gentisate 1,2-dioxygenase
ID:	Q67FT0_PSESE
AC:	Q67FT0
Organism:	Pseudaminobacter salicylatoxidans
Reign:	Bacteria
TaxID:	93369
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.272
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	FE

Cavity properties

Ligandability	Volume (Å3)
0.183	290.250

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	GTQ
Formula:	C7H5O4
Molecular weight:	153.112 g/mol
DrugBank ID:	-
Buried Surface Area:	74 %
Polar Surface area:	80.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
-9.42364	-26.5406	-25.7532

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
OAA	NE	ARG- 83	3.38	148.2	H-Bond (Protein Donor)	false
OAB	NE	ARG- 83	3.02	150.69	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 83	3.36	133.79	H-Bond (Protein Donor)	false
OAB	CZ	ARG- 83	3.6	0	Ionic (Protein Cationic)	false
CAK	CG	ARG- 83	3.8	0	Hydrophobic	false
OAA	NE2	GLN- 108	3.27	157.07	H-Bond (Protein Donor)	false
OAA	CZ	ARG- 127	3.52	0	Ionic (Protein Cationic)	false
OAA	NE2	HIS- 162	3.03	156.93	H-Bond (Protein Donor)	false
CAI	CB	ASP- 174	4.14	0	Hydrophobic	false
CAF	CD2	LEU- 176	3.71	0	Hydrophobic	false
CAE	CD1	LEU- 176	3.72	0	Hydrophobic	false
CAE	CD1	ILE- 178	3.93	0	Hydrophobic	false
OAB	FE	FE- 401	2.34	0	Metal Acceptor	false