Structure of PDB 6xcf Chain A Binding Site BS01

Receptor Information
>6xcf Chain A (length=417) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDT
FTNPEEGDLNPPPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGR
MLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIG
PSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTN
PLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSG
LEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVG
TTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFV
KFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQN
TEINNMNFTKLKNFTGL
Ligand information
Ligand IDUZP
InChIInChI=1S/C16H22Cl2N2O3/c1-2-3-4-7-19-15(21)8-11(9-16(22)20-23)13-6-5-12(17)10-14(13)18/h5-6,10-11,23H,2-4,7-9H2,1H3,(H,19,21)(H,20,22)/t11-/m1/s1
InChIKeyFHIDAHOTTVOIDA-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CCCCCNC(=O)CC(CC(=O)NO)c1ccc(cc1Cl)Cl
OpenEye OEToolkits 2.0.7CCCCCNC(=O)C[C@H](CC(=O)NO)c1ccc(cc1Cl)Cl
CACTVS 3.385CCCCCNC(=O)C[CH](CC(=O)NO)c1ccc(Cl)cc1Cl
ACDLabs 12.01c1c(cc(c(C(CC(=O)NCCCCC)CC(=O)NO)c1)Cl)Cl
FormulaC16 H22 Cl2 N2 O3
Name(3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
ChEMBL
DrugBank
ZINC
PDB chain6xcf Chain A Residue 601 [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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PDB6xcf Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		I161 Q162 F163 F192 F194 H223 E224 H227 E262 Y366 D370 V373
Binding residue
(residue number reindexed from 1)		I156 Q157 F158 F187 F189 H218 E219 H222 E257 Y361 D365 V368
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:6xcf, PDBe:6xcf, PDBj:6xcf
PDBsum6xcf
PubMed32886509
UniProtP0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)

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