scPDB - 3qw8 entry

Protein Data Bank Entry:

PDB ID : 3qw8

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2011-02-27

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:	18.133
Number of residues:	33
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	4
Cofactors:
Metals:	ZN NA

Cavity properties

Ligandability	Volume (Å3)
0.281	654.750

% Hydrophobic	% Polar
30.93	69.07
According to VolSite

Ligand :

HET Code:	CYS_ARG_GLY_CYS_NH2
Formula:	C14H29N7O4S2
Molecular weight:	423.555 g/mol
DrugBank ID:	-
Buried Surface Area:	50.56 %
Polar Surface area:	275.62 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	9
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
25.1974	22.5662	55.9759

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
SG	CB	GLU- 164	3.65	0	Hydrophobic	false
CD	CE2	PHE- 194	3.9	0	Hydrophobic	false
CD	CG2	THR- 220	4.35	0	Hydrophobic	false
CB	CZ	TYR- 251	4.44	0	Hydrophobic	false
O	NH1	ARG- 363	2.91	155.6	H-Bond (Protein Donor)	false
O	OH	TYR- 366	2.73	163.05	H-Bond (Protein Donor)	false
CZ	OD2	ASP- 370	3.71	0	Ionic (Ligand Cationic)	false
NH2	OD2	ASP- 370	2.51	131.37	H-Bond (Ligand Donor)	false
O	N	ASP- 370	2.88	171.7	H-Bond (Protein Donor)	false
O	ZN	ZN- 501	2.29	0	Metal Acceptor	false
N	O	HOH- 660	3.18	136.51	H-Bond (Ligand Donor)	false