scPDB - 4j8t entry

Protein Data Bank Entry:

PDB ID : 4j8t

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-02-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized PhzA/B-like protein PA3332
ID:	Y3332_PSEAE
AC:	Q9HYR3
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:	27.407
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.516	648.000

% Hydrophobic	% Polar
66.67	33.33
According to VolSite

Ligand :

HET Code:	DOG
Formula:	C23H34O5
Molecular weight:	390.513 g/mol
DrugBank ID:	DB03671
Buried Surface Area:	57.2 %
Polar Surface area:	86.99 Å2

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

Mass center Coordinates

X	Y	Z
-1.29193	-30.9888	33.9726

Binding mode :

What is Poseview ?

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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
C21	CD1	LEU- 14	3.68	0	Hydrophobic	false
C21	CZ2	TRP- 22	4.17	0	Hydrophobic	false
C18	CE1	TYR- 34	3.95	0	Hydrophobic	false
C8	CZ	TYR- 34	4.38	0	Hydrophobic	false
C19	CE2	TYR- 34	4.44	0	Hydrophobic	false
C5	CE2	TYR- 41	4.23	0	Hydrophobic	false
C15	CE	MET- 55	4.26	0	Hydrophobic	false
C7	SD	MET- 55	4.47	0	Hydrophobic	false
C15	CE1	PHE- 58	3.55	0	Hydrophobic	false
C16	CD1	ILE- 64	4.27	0	Hydrophobic	false
C2	CD2	LEU- 97	4.08	0	Hydrophobic	false
C11	CD2	LEU- 97	4.29	0	Hydrophobic	false
C18	CE1	TYR- 101	4.34	0	Hydrophobic	false
O12	OH	TYR- 101	2.5	173.59	H-Bond (Protein Donor)	false
O23	OH	TYR- 115	2.76	157.52	H-Bond (Protein Donor)	false
C21	CD2	LEU- 117	3.97	0	Hydrophobic	false
C18	CD2	LEU- 117	3.51	0	Hydrophobic	false
C18	CE2	PHE- 119	3.86	0	Hydrophobic	false
C19	CZ	PHE- 119	4.17	0	Hydrophobic	false
C1	CG1	VAL- 124	3.74	0	Hydrophobic	false