scPDB - 3ijw entry

Protein Data Bank Entry:

PDB ID : 3ijw

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2009-08-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aminoglycoside N3-acetyltransferase
ID:	Q81P86_BACAN
AC:	Q81P86
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	5 %
B	95 %

Ligand binding site composition:

B-Factor:	34.361
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	ACO
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	752.625

% Hydrophobic	% Polar
52.91	47.09
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	52.2 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
17.3259	-9.99069	11.3324

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
C1B	CD1	ILE- 4	3.91	0	Hydrophobic	false
O5P	ND1	HIS- 35	2.95	155.05	H-Bond (Protein Donor)	false
N8P	O	SER- 36	2.78	144.57	H-Bond (Ligand Donor)	false
CAP	CB	SER- 37	4.05	0	Hydrophobic	false
C1B	CD2	LEU- 38	4.46	0	Hydrophobic	false
C5B	CB	LEU- 38	4.21	0	Hydrophobic	false
O1A	N	LEU- 38	2.78	172.12	H-Bond (Protein Donor)	false
C4B	CB	SER- 39	4.01	0	Hydrophobic	false
C1B	CB	SER- 39	3.88	0	Hydrophobic	false
O5A	OG	SER- 39	2.74	159.04	H-Bond (Protein Donor)	false
O5A	N	SER- 39	3.1	150.2	H-Bond (Protein Donor)	false
N1A	N	ILE- 44	3.04	148.19	H-Bond (Protein Donor)	false
N6A	O	ILE- 44	2.86	168.19	H-Bond (Ligand Donor)	false
C2P	CE	MET- 110	3.97	0	Hydrophobic	false
O3B	NZ	LYS- 112	3.37	163.98	H-Bond (Protein Donor)	false
O2A	N	LYS- 112	2.82	143.03	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 112	3.76	0	Ionic (Protein Cationic)	false
C5B	CD	LYS- 112	3.47	0	Hydrophobic	false
CAP	CG1	VAL- 174	3.95	0	Hydrophobic	false
S1P	OG1	THR- 180	2.72	167.98	Weak HBond PROT	false
S1P	CB	THR- 180	3.58	0	Hydrophobic	false
O5P	O	HOH- 280	2.71	162.21	H-Bond (Protein Donor)	false