Structure of PDB 5ywa Chain B Binding Site BS01

Receptor Information
>5ywa Chain B (length=1309) Species: 10036 (Mesocricetus auratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGCFVDALNVVPHVFLLFITFPILFIGWGSTWLHFPGHNLRWILTFILLF
VLVCEIAEGILSDHLHLYMPAGMAFMAAITSVVYYHNIETSNFPKLLIAL
LIYWTLAFITKTIKFVKFYDHLRFCLTGLLVILYGMLLLVEVNVIRVRRY
IFFKTPREVKPPEDLQDLGVRFLQPFVNLLSKGTYWWMNAFIKTAHKKPI
DLRAIGKLPIAMRALTNYQRLCVAFDAQARKDGARAIWRALCHAFGRRLI
LSSTFRILADLLGFAGPLCIFGIVDHLGKNAYVLAVLLFLALLLQRTFLQ
ASYYVAIETGINLRGAIQTKIYNKIMHLSTSNEMTAGQICNLVAIDTNQL
MWFFFLCPNLWAMPVQIIVGVILLYYILGVSALIGAAVIILLAPVQYFVA
TKLSQAQRSTLEHSNERLKQTNEMLRGMKLLKLYAWESIFCSRVEVTRRK
EMTSLRAFAVYTSISIFMNTAIPIAAVLITFVGHVSFFKESDLSPSVAFA
SLSLFHILVTPLFLLSSVVRSTVKALVSVQKLSEFLSSCVQIIGGFFTWT
PDGIPTLSNITIRIPRGQLTMIVGQVGCGKSSLLLATLGEMQKVSGAVFW
GPVAYASQKPWLLNATVEENITFESPFNKQRYKMVIEACSLQPDIDILPH
GDQTQIGERGINLSGGQRQRISVARALYQQTNVVFLDDPFSALDVHLSDH
LMQAGILELLRDDKRTVVLVTHKLQYLPHADWIIAMKDGTIQREGTLKDF
QRSEIPWRACTKYLSSAGILLLSLLVFSQLLKHMVLVAIDYWLAKWTDSD
QSVYAMVFTLLCSLGIVLCLVTSVTVEWTGLKVAKRLHRSLLNRIILAPM
RFFETTPLGSILNRFSSDCNTIDQHIPSTLECLSRSTLLCVSALTVISYV
TPVFLVALLPLAVVCYFIQKYFRVASRDLQQLDDTTQLPLLSHFAETVEG
LTTIRAFRYEARFQQKLLEYTDSNNIASLFLTAANRWLEVRMEYIGACVV
LIAAATSISNSLHRELSAGLVGLGLTYALMVSNYLNWMVRNLADMEIQLG
AVKRIHALLKTPSLIPKNWPDQGKIQIQNLSVRYDSSLKPVLKHVNALIS
PGQKIGICGRTGSGKSSFSLAFFRMVDMFEGRIIIDGIDIAKLPLHTLRS
RLSIILQDPVLFSGTIRFNLDPEKKCSDSTLWEALEIAQLKLVVKALPGG
LDAIITEGGENFSQGQRQLFCLARAFVRKTSIFIMDEATASIDMATENIL
QKVVMTAFADRTVVTIAHRVHTILSADLVMVLKRGAILEFDKPETLLSQK
DSVFASFVR
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain5ywa Chain B Residue 2501 [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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PDB5ywa Ligand binding and conformational changes of SUR1 subunit in pancreatic ATP-sensitive potassium channels.
Resolution6.1 Å
Binding residue
(original residue number in PDB)		T404 S405 W688 G716 C717 G718 K719 S720 S721 Q775
Binding residue
(residue number reindexed from 1)		T330 S331 W549 G577 C578 G579 K580 S581 S582 Q608
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005267 potassium channel activity
GO:0005524 ATP binding
GO:0008281 sulfonylurea receptor activity
GO:0016887 ATP hydrolysis activity
GO:0019829 ATPase-coupled monoatomic cation transmembrane transporter activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0043531 ADP binding
GO:0044325 transmembrane transporter binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0001508 action potential
GO:0006813 potassium ion transport
GO:0031669 cellular response to nutrient levels
GO:0035774 positive regulation of insulin secretion involved in cellular response to glucose stimulus
GO:0046676 negative regulation of insulin secretion
GO:0050905 neuromuscular process
GO:0055085 transmembrane transport
GO:0061535 glutamate secretion, neurotransmission
GO:0071805 potassium ion transmembrane transport
GO:0098655 monoatomic cation transmembrane transport
GO:0098662 inorganic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0008282 inward rectifying potassium channel
GO:0016020 membrane
GO:0032991 protein-containing complex
GO:0098793 presynapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ywa, PDBe:5ywa, PDBj:5ywa
PDBsum5ywa
PubMed29594720
UniProtA0A1U7R319

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