scPDB - 3bt9 entry

Protein Data Bank Entry:

PDB ID : 3bt9

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2007-12-28

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 QacR
ID:	QACR_STAAM
AC:	P0A0N3
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	158878
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	82 %
B	18 %

Ligand binding site composition:

B-Factor:	58.799
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.067	1022.625

% Hydrophobic	% Polar
49.50	50.50
According to VolSite

Ligand :

HET Code:	DEQ
Formula:	C30H40N4
Molecular weight:	456.665 g/mol
DrugBank ID:	DB04209
Buried Surface Area:	59.44 %
Polar Surface area:	59.8 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-67.2756	-46.8649	5.61229

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
C23	CG	LEU- 54	4.5	0	Hydrophobic	false
C29	CB	GLN- 57	3.91	0	Hydrophobic	false
C21	CB	GLN- 57	4.04	0	Hydrophobic	false
C21	CB	GLU- 58	4.11	0	Hydrophobic	false
C29	CB	LYS- 60	4.1	0	Hydrophobic	false
C14	CB	THR- 89	4.36	0	Hydrophobic	false
C15	CB	THR- 89	3.55	0	Hydrophobic	false
C16	CB	GLU- 90	3.97	0	Hydrophobic	false
C29	CE2	TYR- 93	3.9	0	Hydrophobic	false
DuAr	DuAr	TYR- 93	3.97	0	Aromatic Face/Face	false
N4	OD1	ASN- 97	3.13	157.35	H-Bond (Ligand Donor)	false
C1	CG2	ILE- 99	4.4	0	Hydrophobic	false
C2	CD1	ILE- 100	3.73	0	Hydrophobic	false
C4	CD1	ILE- 100	3.96	0	Hydrophobic	false
C27	CZ	TYR- 103	3.46	0	Hydrophobic	false
C30	CE2	TYR- 103	4.02	0	Hydrophobic	false
C4	CB	TYR- 103	4.19	0	Hydrophobic	false
C26	CZ	TYR- 103	4	0	Hydrophobic	false
DuAr	DuAr	TYR- 103	3.92	0	Aromatic Face/Face	false
C23	CG	LEU- 119	4.19	0	Hydrophobic	false
N4	O	THR- 161	3.18	123.24	H-Bond (Ligand Donor)	false
C8	CB	PHE- 162	4.15	0	Hydrophobic	false
C30	CB	PHE- 162	4.14	0	Hydrophobic	false