scPDB - 3qj0 entry

Protein Data Bank Entry:

PDB ID : 3qj0

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2011-01-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Botulinum neurotoxin type A
ID:	BXA1_CLOBH
AC:	A5HZZ9
Organism:	Clostridium botulinum
Reign:	Bacteria
TaxID:	441771
EC Number:	3.4.24.69

Chains:

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

Ligand binding site composition:

B-Factor:	63.924
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.782	445.500

% Hydrophobic	% Polar
51.52	48.48
According to VolSite

Ligand :

HET Code:	QI3
Formula:	C17H16Cl2N2O5S
Molecular weight:	431.290 g/mol
DrugBank ID:	-
Buried Surface Area:	58.08 %
Polar Surface area:	104.32 Å2

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

Mass center Coordinates

X	Y	Z
-22.0771	37.1385	-5.31948

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
CL1	CG2	VAL- 68	4.08	0	Hydrophobic	false
C13	CG	PRO- 69	4.02	0	Hydrophobic	false
CL2	CB	PRO- 69	3.74	0	Hydrophobic	false
C6	CG	PRO- 69	3.3	0	Hydrophobic	false
CL2	CG1	VAL- 70	3.6	0	Hydrophobic	false
C13	CG1	ILE- 161	4.34	0	Hydrophobic	false
C4	CG	GLN- 162	4.07	0	Hydrophobic	false
N2	O	PHE- 163	3	177.07	H-Bond (Ligand Donor)	false
O4	N	PHE- 163	3.26	144.5	H-Bond (Protein Donor)	false
CL2	CD2	PHE- 194	3.68	0	Hydrophobic	false
C16	CB	PHE- 194	4.28	0	Hydrophobic	false
DuAr	DuAr	PHE- 194	3.75	0	Aromatic Face/Face	false
CL1	CE2	TYR- 366	4.49	0	Hydrophobic	false
C15	CB	PHE- 369	4.45	0	Hydrophobic	false
CL2	CG	PHE- 369	3.62	0	Hydrophobic	false
O1	ZN	ZN- 431	2.63	0	Metal Acceptor	false
O2	ZN	ZN- 431	2.04	0	Metal Acceptor	false