scPDB - 4ej7 entry

Protein Data Bank Entry:

PDB ID : 4ej7

Resolution :2.290 Å

Experimental Method : X-ray

Deposition Date : 2012-04-06

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 AphA1-IAB
ID:	B0VD92_ACIBY
AC:	B0VD92
Organism:	Acinetobacter baumannii
Reign:	Bacteria
TaxID:	509173
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.463
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	CA CA

Cavity properties

Ligandability	Volume (Å3)
0.651	1728.000

% Hydrophobic	% Polar
30.47	69.53
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	66.52 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
75.5993	31.3468	57.2771

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
C4'	CB	VAL- 33	4.05	0	Hydrophobic	false
C3'	CG1	VAL- 33	4.45	0	Hydrophobic	false
O3G	N	GLN- 35	2.54	158.79	H-Bond (Protein Donor)	false
O1B	N	SER- 36	3.34	142.77	H-Bond (Protein Donor)	false
C5'	CD1	ILE- 40	3.72	0	Hydrophobic	false
C1'	CE2	PHE- 53	3.69	0	Hydrophobic	false
DuAr	DuAr	PHE- 53	3.68	0	Aromatic Face/Face	false
O2B	NZ	LYS- 55	3.1	136.92	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 55	2.7	169.47	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 55	3.1	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 55	2.7	0	Ionic (Protein Cationic)	false
N6	O	THR- 99	3.17	142.46	H-Bond (Ligand Donor)	false
N1	N	ILE- 101	2.87	170.21	H-Bond (Protein Donor)	false
C2'	CD1	ILE- 215	3.7	0	Hydrophobic	false
O1G	CA	CA- 402	2.45	0	Metal Acceptor	false
O1A	CA	CA- 402	2.24	0	Metal Acceptor	false
O2G	CA	CA- 403	2.15	0	Metal Acceptor	false
O2B	CA	CA- 403	2.18	0	Metal Acceptor	false