Structure of PDB 1g9d Chain A Binding Site BS02

Receptor Information
>1g9d Chain A (length=1287) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYT
FGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKS
KPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVERK
KGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYVS
VFNNVQENKGASIFNRRGYFSDPALILMHELIHVLHGLYGIKVDDLPIVP
NEKKFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVD
RLNKVLVCISDPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKS
LMFGFTETNIAENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNIS
DKDMEKEYRGQNKAINKQAYEEISKEHLAVYKIQMCKSVGICIDVDNEDL
FFIADKNSFSDDLSKNERIEYNTQSNYIENDFPINELILDTDLISKIELP
SENTESLTDFNVDVPVYEKQPAIKKIFTDENTIFQYLYSQTFPLDIRDIS
LTSSFDDALLFSNKVYSFFSMDYIKTANKVVEAGLFAGWVKQIVNDFVIE
ANKSNTMDKIADISLIVPYIGLALNVGNETAKGNFENAFEIAGASILLEF
IPELLIPVVGAFLLESYIDNKNKIIKTIDNALTKRNEKWSDMYGLIVAQW
LSTVNTQFYTIKEGMYKALNYQAQALEEIIKYRYNIYSEKEKSNINIDFN
DINSKLNEGINQAIDNINNFINGCSVSYLMKKMIPLAVEKLLDFDNTLKK
NLLNYIDENKLYLIGSAEYEKSKVNKYLKTIMPFDLSIYTNDTILIEMFN
KYNSEILNNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFKLTSS
ANSKIRVTQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIIN
CMKNNSGWKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFF
VTITNNLNNAKIYINGKLESNTDIKDIREVIANGEIIFKLDGDIDRTQFI
WMKYFSIFNTELSQSNIEERYKIQSYSEYLKDFWGNPLMYNKEYYMFNAG
NKNSYIKLKKDSPVGEILTRSKYNQNSKYINYRDLYIGEKFIIRRKSNSQ
SINDDIVRKEDYIYLDFFNLNQEWRVYTYKYFKKEEEKLFLAPISDSDEF
YNTIQIKEYDEQPTYSCQLLFKKDEESTDEIGLIGIHRFYESGIVFEEYK
DYFCISKWYLKEVKRKPYNLKLGCNWQFIPKDEGWTE
Ligand information
Ligand IDBAB
InChIInChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
InChIKeyQZKOOEFIMWKZPK-UHFFFAOYSA-Q
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N
ACDLabs 10.04n2c1ccc(cc1nc2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1
FormulaC17 H19 N8
NameBIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
ChEMBL
DrugBankDB01705
ZINC
PDB chain1g9d Chain A Residue 1292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1g9d A Novel Mechanism for Clostridium botulinum Neurotoxin Inhibition
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D68 Q258 R369 Y372 F373 S374 D375 E451 L453 F454 F455 T709 Q710 Y712 T713
Binding residue
(residue number reindexed from 1)		D68 Q258 R369 Y372 F373 S374 D375 E448 L450 F451 F452 T706 Q707 Y709 T710
Annotation score1
Binding affinityMOAD: ic50~7.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H229 E230 H233 E267 R369
Catalytic site (residue number reindexed from 1) H229 E230 H233 E267 R369
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0008289 lipid binding
GO:0008320 protein transmembrane transporter activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0035821 modulation of process of another organism
GO:0071806 protein transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0030430 host cell cytoplasm
GO:0044161 host cell cytoplasmic vesicle
GO:0044164 host cell cytosol
GO:0044221 host cell synapse
GO:0044231 host cell presynaptic membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1g9d, PDBe:1g9d, PDBj:1g9d
PDBsum1g9d
PubMed12146945
UniProtP10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)

[Back to BioLiP]