scPDB - 2uxi entry

Protein Data Bank Entry:

PDB ID : 2uxi

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-03-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HTH-type transcriptional regulator TtgR
ID:	TTGR_PSEPT
AC:	Q9AIU0
Organism:	Pseudomonas putida
Reign:	Bacteria
TaxID:	1196325
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	24 %
B	76 %

Ligand binding site composition:

B-Factor:	55.655
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.426	1184.625

% Hydrophobic	% Polar
52.14	47.86
According to VolSite

Ligand :

HET Code:	G50
Formula:	C15H14O5
Molecular weight:	274.269 g/mol
DrugBank ID:	DB07810
Buried Surface Area:	49.39 %
Polar Surface area:	97.99 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
1.59645	29.6223	10.1123

Binding mode :

What is Poseview ?

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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
C2	CB	LEU- 66	4.33	0	Hydrophobic	false
C6	CD1	LEU- 66	3.58	0	Hydrophobic	false
O1	OD1	ASN- 110	2.86	151.64	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 113	4.36	0	Hydrophobic	false
C12	CG	ARG- 130	3.84	0	Hydrophobic	false
C11	CD	ARG- 130	3.32	0	Hydrophobic	false
C9	CG2	VAL- 134	3.87	0	Hydrophobic	false
C9	CZ	PHE- 168	3.97	0	Hydrophobic	false
O3	NH2	ARG- 176	3.33	124.13	H-Bond (Protein Donor)	false
C13	CG	ARG- 176	4.25	0	Hydrophobic	false