Structure of PDB 4j1l Chain A Binding Site BS01

Receptor Information
>4j1l Chain A (length=391) Species: 212717 (Clostridium tetani E88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITINNFRYSDPVNNDTIIMMEPPYCKGLDIYYKAFKITDRIWIVPERYE
FGTKPEDFNPPSSEYYDPNYLRTDSDKDRFLQTMVKLFNRIKNNVAGEAL
LDKIINAIPYLGNSYSLLDKFDTNSNSVSFNLLEQDPSGATTKSAMLTNL
IIFGPGPVLNENEVRGIVLRVDNKNYFPCRDGFGSIMQMAFCPEYVPTFD
NSKYFQDPALILMHELIHVLHGLYGMQVSSHSAEELFTFGGQDANLISID
IKNDLYEKTLNDYKAIANKLSQVTSCNDPNIDIDSYKQIYQQKYQFDKDS
NGQYIVNEDKFQILYNSIMYGFTEVELGKKFNIKTRLSYFSMNHDPVKIP
NLLDDTIYNDTEGFNIESKDLKSEYKGQNMRVNTNAFRNVD
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 chain4j1l Chain A Residue 501 [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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PDB4j1l Engineering Clostridia Neurotoxins with elevated catalytic activity
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H233 H237 E271
Binding residue
(residue number reindexed from 1)		H214 H218 E235
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H233 E234 H237 E271 R372
Catalytic site (residue number reindexed from 1) H214 E215 H218 E235 R336
Enzyme Commision number 3.4.24.68: tentoxilysin.
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:4j1l, PDBe:4j1l, PDBj:4j1l
PDBsum4j1l
PubMed23994593
UniProtP04958|TETX_CLOTE Tetanus toxin (Gene Name=tetX)

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