scPDB - 2uxh entry

Protein Data Bank Entry:

PDB ID : 2uxh

Resolution :2.400 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	100 %

Ligand binding site composition:

B-Factor:	49.176
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.479	1093.500

% Hydrophobic	% Polar
51.54	48.46
According to VolSite

Ligand :

HET Code:	QUE
Formula:	C15H8O7
Molecular weight:	300.220 g/mol
DrugBank ID:	DB04216
Buried Surface Area:	56.52 %
Polar Surface area:	133.11 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
15.4935	35.2855	-3.27214

Binding mode :

What is Poseview ?

2D View
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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
C1	SD	MET- 89	4.2	0	Hydrophobic	false
C2	CD2	LEU- 92	3.85	0	Hydrophobic	false
C6	CD2	LEU- 93	3.81	0	Hydrophobic	false
C19	CG1	VAL- 96	4.45	0	Hydrophobic	false
O23	OD1	ASN- 110	3.29	169.36	H-Bond (Ligand Donor)	false
O24	OD1	ASN- 110	2.99	162.86	H-Bond (Ligand Donor)	false
O24	NE2	HIS- 114	3.31	164.11	H-Bond (Protein Donor)	false
C3	SG	CYS- 137	3.93	0	Hydrophobic	false
C3	CD1	ILE- 141	4.27	0	Hydrophobic	false
C1	CG1	ILE- 141	3.34	0	Hydrophobic	false
C6	CD1	ILE- 141	3.69	0	Hydrophobic	false
C6	CG	MET- 167	3.78	0	Hydrophobic	false
C5	CB	VAL- 171	3.87	0	Hydrophobic	false
C15	CG1	VAL- 171	4.12	0	Hydrophobic	false
C16	CB	ASP- 172	4.45	0	Hydrophobic	false
C16	CD1	ILE- 175	3.49	0	Hydrophobic	false