Structure of PDB 7kyh Chain D Binding Site BS02

Receptor Information
>7kyh Chain D (length=385) 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
DPAVTLAHELIHAGHRLYGIAINPNVSFEELRTFGGHDAKFIDSLQENEF
RLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFS
VDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKV
NYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
Ligand information
Ligand IDXBM
InChIInChI=1S/C20H23Cl2N3O5S/c1-12(2)18(20(27)24-28)23-19(26)17(8-13-6-4-3-5-7-13)25-31(29,30)16-10-14(21)9-15(22)11-16/h3-7,9-12,17-18,25,28H,8H2,1-2H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKeyOEORWLJKQWVGLS-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO
ACDLabs 12.01C(C(NC(C(C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)NO)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)Cl
CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO
FormulaC20 H23 Cl2 N3 O5 S
NameN-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
ChEMBLCHEMBL4757011
DrugBank
ZINC
PDB chain7kyh Chain D 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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PDB7kyh Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		P69 V70 F163 F194 H223 E224 H227 Y366 L367 F369 D370
Binding residue
(residue number reindexed from 1)		P65 V66 F159 F190 H208 E209 H212 Y334 L335 F337 D338
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:7kyh, PDBe:7kyh, PDBj:7kyh
PDBsum7kyh
PubMed33603978
UniProtP0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)

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