Structure of PDB 2xhl Chain A Binding Site BS01

Receptor Information
>2xhl Chain A (length=430) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERY
TFGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIK
SKPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVER
KKGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYV
SVFNNVQGYFSDPALILMHELIHVLHGLYGIKVDDLPIVPNEKKFFMQST
DAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVDRLNKVLVCIS
DPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKSLMFGFTETNI
AENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNISDKDMEKEYRG
QNKAINKQAYEEISKEHLAVYKIQMCVDGI
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain2xhl Chain A Residue 1442 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2xhl Structure and Activity of a Functional Derivative of Clostridium Botulinum Neurotoxin B.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H230 H234 E268
Binding residue
(residue number reindexed from 1)		H219 H223 E257
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H230 E231 H234 E268 R370
Catalytic site (residue number reindexed from 1) H219 E220 H223 E257 R359
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2xhl, PDBe:2xhl, PDBj:2xhl
PDBsum2xhl
PubMed21078393
UniProtP10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)

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