Structure of PDB 6o0f Chain A Binding Site BS01

Receptor Information
>6o0f Chain A (length=812) Species: 8400 (Aquarana catesbeiana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAKQVRWCAISDLEQKKCNDLVGSCNVPDITLVCVLRSSTEDCMTAIKDG
QADAMFLDSGEVYEASKDPYNLKPIIAEPYSSNRDLQKCLKERQQALAKK
MIGHYIPQCDEKGNYQPQQCHGSTGHCWCVNAMGEKISGTNTPPGQTRAT
CERHELPKCLKERQVALGKVLGRFVPQCDEKGNYEPQQFHGSTGYSWCVN
AIGEEIAGTKTPPGKIPATCQKHDLVTTCHYAVAMVKKSSAFQFNQLKGK
RSCHSGVSKTDGWKALVTVLVEKKLLSWDGPAKESIQRAMSKFFSVSCIP
GATQTNLCKQCKGEEGKNCKNSHDEPYYGNYGAFRCLKEDMGDVAFLRST
ALSDEHSEVYELLCPDNTRKPLNKYKECNLGTVPAGTVVTRKISDKTEDI
NNFLMEAQKRQCKLFSSAHGKDLMFDDSTLQLALLSSEVDAFLYLGVKLF
HAMKALTGDAHLPSKNKVRWCTINKLEKMKCDDWSAVSGGAIACTEASCP
KGCVKQILKGEADAVKLEVQYMYEALMCGLLPAVEEYHNKDDFGPCKTPG
SPYTDFGTLRAVALVKKSNKDINWNNIKGSCHTGVGDIAGWVIPVSLIRR
QNDNSDIDSFFGCAPGSDTKSNLCKLCKCSLSDKEAYYGNQGAFRCLVEK
GDFVPHTVVFENTDGKNPAVWAKNLKSEDFELLCLDGSRAPVSNYKSCKL
SGIPPPAIVTREESISDVVRIVANQQSLYGRKGFEKDMFQLFSSNKGNNL
LFNDNTQCLITFDRQPKDIMEDYFGKPYYTTVYGASRSAMSSELISACTI
KHCSNSLEVLFQ
Ligand information
Ligand ID9SL
InChIInChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
InChIKeyRPQXVSUAYFXFJA-HGRQIUPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N
CACTVS 3.385NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13
OpenEye OEToolkits 2.0.6C1CN2C(=NC(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)N
CACTVS 3.385NC(=O)OC[CH]1N=C(N)N2CCC(O)(O)[C]23N=C(N)N[CH]13
ACDLabs 12.01C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O
FormulaC10 H17 N7 O4
Name[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;
Saxitoxin
ChEMBLCHEMBL501134
DrugBank
ZINCZINC000008552277
PDB chain6o0f Chain A Residue 901 [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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PDB6o0f Structure of the saxiphilin:saxitoxin (STX) complex reveals a convergent molecular recognition strategy for paralytic toxins.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		E540 Y558 F561 D785 D794 Y795
Binding residue
(residue number reindexed from 1)		E535 Y553 F556 D763 D772 Y773
Annotation score1
Binding affinityMOAD: Kd=0.2nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005615 extracellular space

View graph for
Cellular Component
External links
PDB RCSB:6o0f, PDBe:6o0f, PDBj:6o0f
PDBsum6o0f
PubMed31223657
UniProtP31226|SAX_AQUCT Saxiphilin

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