scPDB - 1g9a entry

Protein Data Bank Entry:

PDB ID : 1g9a

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2000-11-22

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 B
ID:	BXB_CLOBO
AC:	P10844
Organism:	Clostridium botulinum
Reign:	Bacteria
TaxID:	1491
EC Number:	3.4.24.69

Chains:

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

Ligand binding site composition:

B-Factor:	33.991
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	3
Water Molecules:	1
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
0.597	1215.000

% Hydrophobic	% Polar
27.78	72.22
According to VolSite

Ligand :

HET Code:	BAB
Formula:	C17H18N8
Molecular weight:	334.378 g/mol
DrugBank ID:	DB01705
Buried Surface Area:	71.95 %
Polar Surface area:	160.57 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	6
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
27.2173	-1.65468	24.7542

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
C3'	CB	PHE- 373	3.65	0	Hydrophobic	false
N3'	O	SER- 374	3.4	132.53	H-Bond (Ligand Donor)	false
C9	CB	ASP- 375	4.23	0	Hydrophobic	false
N4	OG	SER- 376	3.4	121.54	H-Bond (Ligand Donor)	false
C5	CB	SER- 376	4.3	0	Hydrophobic	false
C9	CB	GLU- 451	3.85	0	Hydrophobic	false
C1'	CB	PHE- 455	3.66	0	Hydrophobic	false
C2'	CB	THR- 709	3.58	0	Hydrophobic	false
N3	ZN	ZN- 1294	2.41	0	Metal Acceptor	false
DuAr	ZN	ZN- 1294	3.57	134.72	Pi/Cation	false