scPDB - 1jum entry

Protein Data Bank Entry:

PDB ID : 1jum

Resolution :2.980 Å

Experimental Method : X-ray

Deposition Date : 2001-08-24

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_STAAU
AC:	P0A0N4
Organism:	Staphylococcus aureus
Reign:	Bacteria
TaxID:	1280
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	49.317
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.147	955.125

% Hydrophobic	% Polar
48.41	51.59
According to VolSite

Ligand :

HET Code:	BER
Formula:	C20H18NO4
Molecular weight:	336.361 g/mol
DrugBank ID:	DB04115
Buried Surface Area:	46.74 %
Polar Surface area:	40.79 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
109.828	45.6794	93.0512

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
C10	CB	GLU- 58	3.59	0	Hydrophobic	false
C19	CB	LYS- 60	4.37	0	Hydrophobic	false
C12	CB	TRP- 61	4.01	0	Hydrophobic	false
C20	CB	THR- 89	4.04	0	Hydrophobic	false
C16	CB	THR- 89	3.62	0	Hydrophobic	false
C19	CE2	TYR- 93	3.71	0	Hydrophobic	false
C20	CD2	TYR- 93	4.49	0	Hydrophobic	false
DuAr	DuAr	TYR- 93	3.97	0	Aromatic Edge/Face	false
C17	CE2	TYR- 123	3.44	0	Hydrophobic	false
C9	CB	TYR- 123	4	0	Hydrophobic	false