scPDB - 3q2j entry

Protein Data Bank Entry:

PDB ID : 3q2j

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2010-12-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aminoglycoside 3'-phosphotransferase
ID:	KKA3_ENTFL
AC:	P0A3Y5
Organism:	Enterococcus faecalis
Reign:	Bacteria
TaxID:	1351
EC Number:	2.7.1.95

Chains:

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

Ligand binding site composition:

B-Factor:	34.890
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.789	388.125

% Hydrophobic	% Polar
53.91	46.09
According to VolSite

Ligand :

HET Code:	CKI
Formula:	C11H13ClN3O2S
Molecular weight:	286.758 g/mol
DrugBank ID:	DB03693
Buried Surface Area:	64.37 %
Polar Surface area:	95.07 Å2

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

Mass center Coordinates

X	Y	Z
27.8467	-6.70883	46.4146

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
CL5	SD	MET- 26	4.15	0	Hydrophobic	false
C6	CE	MET- 26	3.91	0	Hydrophobic	false
C6	CG1	VAL- 31	3.79	0	Hydrophobic	false
DuAr	DuAr	TYR- 42	3.77	0	Aromatic Face/Face	false
CL5	CB	TYR- 42	3.85	0	Hydrophobic	false
CL5	CD	LYS- 44	4.32	0	Hydrophobic	false
C4	SD	MET- 90	3.79	0	Hydrophobic	false
CL5	CE	MET- 90	3.87	0	Hydrophobic	false
N2	N	ALA- 93	2.92	171.45	H-Bond (Protein Donor)	false
C1'	CD2	LEU- 97	3.25	0	Hydrophobic	false
N2'	O	SER- 194	2.73	167.15	H-Bond (Ligand Donor)	false
C4	CG2	ILE- 207	3.94	0	Hydrophobic	false
C8	CD1	ILE- 207	3.85	0	Hydrophobic	false