Structure of PDB 7kyf Chain C Binding Site BS02

Receptor Information
>7kyf Chain C (length=398) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVNKQFNYKDPVNGVDIAYIKIPNVMQPVKAFKIHNKIWVIPERDTFTNP
EEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLG
RMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVII
GPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEAGKFAT
DPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNASGLEVSFEELRTFGGH
DAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKE
KYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNF
DKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
Ligand information
Ligand IDXC1
InChIInChI=1S/C17H25Cl2N3O5S/c1-4-6-14(16(23)21-25)20-17(24)15(10(3)5-2)22-28(26,27)13-8-11(18)7-12(19)9-13/h7-10,14-15,22,25H,4-6H2,1-3H3,(H,20,24)(H,21,23)/t10-,14-,15-/m0/s1
InChIKeyVNYSFABAYGTWDO-LKTVYLICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl
CACTVS 3.385CCC[C@H](NC(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](C)CC)C(=O)NO
CACTVS 3.385CCC[CH](NC(=O)[CH](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC)C(=O)NO
ACDLabs 12.01C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)NS(c1cc(cc(c1)Cl)Cl)(=O)=O
OpenEye OEToolkits 2.0.7CCCC(C(=O)NO)NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)Cl
FormulaC17 H25 Cl2 N3 O5 S
NameN-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
ChEMBLCHEMBL4757181
DrugBank
ZINC
PDB chain7kyf Chain C Residue 502 [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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PDB7kyf Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Q162 F163 T220 H223 E224 H227 E262 R363 Y366 F369
Binding residue
(residue number reindexed from 1)		Q158 F159 T205 H208 E209 H212 E243 R344 Y347 F350
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kyf, PDBe:7kyf, PDBj:7kyf
PDBsum7kyf
PubMed33603978
UniProtP0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)

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