scPDB - 4ng2 entry

Protein Data Bank Entry:

PDB ID : 4ng2

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2013-11-01

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
A	100 %

Ligand binding site composition:

B-Factor:	47.058
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.298	391.500

% Hydrophobic	% Polar
64.66	35.34
According to VolSite

Ligand :

HET Code:	OHN
Formula:	C16H27NO4
Molecular weight:	297.390 g/mol
DrugBank ID:	DB08324
Buried Surface Area:	78.02 %
Polar Surface area:	72.47 Å2

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

Mass center Coordinates

X	Y	Z
-42.8926	35.8713	29.7759

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
C14	CD2	LEU- 36	4.11	0	Hydrophobic	false
C19	CD1	LEU- 40	3.51	0	Hydrophobic	false
C17	CD1	TYR- 47	4.26	0	Hydrophobic	false
C19	CD1	TYR- 47	3.83	0	Hydrophobic	false
C18	CB	ALA- 50	4.06	0	Hydrophobic	false
C16	CG1	ILE- 52	4.46	0	Hydrophobic	false
O9	OH	TYR- 56	2.7	162.6	H-Bond (Protein Donor)	false
O6	NE1	TRP- 60	3.26	133.97	H-Bond (Protein Donor)	false
C13	CZ	TYR- 64	3.99	0	Hydrophobic	false
C14	CE1	TYR- 64	3.62	0	Hydrophobic	false
N7	OD2	ASP- 73	2.57	175.69	H-Bond (Ligand Donor)	false
C5	CG2	THR- 75	3.76	0	Hydrophobic	false
C13	CG2	VAL- 76	3.75	0	Hydrophobic	false
C20	CG1	VAL- 76	3.73	0	Hydrophobic	false
C21	CB	CYS- 79	4.15	0	Hydrophobic	false
C5	CE2	TRP- 88	3.95	0	Hydrophobic	false
C4	CD2	TRP- 88	4.35	0	Hydrophobic	false
C4	CZ	TYR- 93	4.3	0	Hydrophobic	false
C4	CE1	PHE- 101	3.61	0	Hydrophobic	false
C4	CB	ALA- 105	4.06	0	Hydrophobic	false
C21	CD2	LEU- 125	4.2	0	Hydrophobic	false
C21	CB	ALA- 127	4.34	0	Hydrophobic	false
O9	OG	SER- 129	3.01	143.04	H-Bond (Protein Donor)	false