scPDB - 3jpu entry

Protein Data Bank Entry:

PDB ID : 3jpu

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2009-09-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Transcriptional activator protein LasR
ID:	LASR_PSEAE
AC:	P25084
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.216
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.258	583.875

% Hydrophobic	% Polar
61.27	38.73
According to VolSite

Ligand :

HET Code:	TY4
Formula:	C22H15BrCl3NO3
Molecular weight:	527.622 g/mol
DrugBank ID:	-
Buried Surface Area:	82.05 %
Polar Surface area:	55.4 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-43.1969	-30.6684	-2.55027

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
BR19	CD1	LEU- 36	4.03	0	Hydrophobic	false
C5	CD1	LEU- 36	3.65	0	Hydrophobic	false
C27	CD1	LEU- 40	4.4	0	Hydrophobic	false
CL29	CG	LEU- 40	4.21	0	Hydrophobic	false
C18	CB	TYR- 47	4.29	0	Hydrophobic	false
CL29	CD1	TYR- 47	4.23	0	Hydrophobic	false
CL30	CE1	TYR- 47	4.48	0	Hydrophobic	false
CL29	CB	ALA- 50	3.5	0	Hydrophobic	false
C18	CD1	ILE- 52	3.37	0	Hydrophobic	false
O10	OH	TYR- 56	3.31	141.67	H-Bond (Protein Donor)	false
CL17	CE2	TYR- 56	3.96	0	Hydrophobic	false
BR19	CD2	TYR- 56	4.03	0	Hydrophobic	false
CL17	CZ2	TRP- 60	3.46	0	Hydrophobic	false
BR19	CG	ARG- 61	4.08	0	Hydrophobic	false
CL17	CE1	TYR- 64	3.86	0	Hydrophobic	false
C18	CE2	TYR- 64	4.22	0	Hydrophobic	false
BR19	CD1	TYR- 64	3.55	0	Hydrophobic	false
DuAr	DuAr	TYR- 64	3.75	0	Aromatic Face/Face	false
N8	OD2	ASP- 73	2.62	174.11	H-Bond (Ligand Donor)	false
C12	CG2	THR- 75	3.74	0	Hydrophobic	false
C26	CG1	VAL- 76	4.44	0	Hydrophobic	false
C24	CG2	VAL- 76	3.69	0	Hydrophobic	false
CL30	CB	CYS- 79	3.85	0	Hydrophobic	false
CL17	CZ	PHE- 101	4	0	Hydrophobic	false
C15	CB	ALA- 105	3.78	0	Hydrophobic	false
CL17	CD1	LEU- 110	3.77	0	Hydrophobic	false
C15	CD1	LEU- 110	3.71	0	Hydrophobic	false
CL30	CG	LEU- 125	3.38	0	Hydrophobic	false
C24	CB	ALA- 127	3.48	0	Hydrophobic	false
O10	OG	SER- 129	3.17	138.7	H-Bond (Protein Donor)	false