Structure of PDB 6jb1 Chain F Binding Site BS02

Receptor Information
>6jb1 Chain F (length=1366) Species: 10036 (Mesocricetus auratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLAFCGTENHSAAYRVDQGVLNNGCFVDALNVVPHVFLLFITFPILFIGW
GHHSTWLHFPGHNLRWILTFILLFVLVCEIAEGILSDGVTESRHLHLYMP
AGMAFMAAITSVVYYHNIETSNFPKLLIALLIYWTLAFITKTIKFVKFYD
HAIGFSQLRFCLTGLLVILYGMLLLVEVNVIRVRRYIFFKTPREVKPPED
LQDLGVRFLQPFVNLLSKGTYWWMNAFIKTAHKKPIDLRAIGKLPIAMRA
LTNYQRLCVAFDAQARKGARAIWRALCHAFGRRLILSSTFRILADLLGFA
GPLCIFGIVDHLGKENQPKTQFLGVYFVSSQEFLGNAYVLAVLLFLALLL
QRTFLQASYYVAIETGINLRGAIQTKIYNKIMHLSTSNTAGQICNLVAID
TNQLMWFFFLCPNLWAMPVQIIVGVILLYYILGVSALIGAAVIILLAPVQ
YFVATKLSQAQRSTLEHSNERLKQTNEMLRGMKLLKLYAWESIFCSRVEV
TRRKEMTSLRAFAVYTSISIFMNTAIPIAAVLITFVGHVSFFKESDLSPS
VAFASLSLFHILVTPLFLLSSVVRSTVKALVSVQKLSEFLSSCVQIIGGF
FTWTPDGIPTLSNITIRIPRGQLTMIVGQVGCGKSSLLLATLGEMQKVSG
AVFWGPVAYASQKPWLLNATVEENITFESPFNKQRYKMVIEACSLQPDID
ILPHGDQTQIGERGINLSGGQRQRISVARALYQQTNVVFLDDPFSALDVH
LSDHLMQAGILELLRDDKRTVVLVTHKLQYLPHADWIIAMKDGTIQREGT
LKDFQRSEPWRACTKYLSSAGILLLSLLVFSQLLKHMVLVAIDYWLAKWT
DDQSVYAMVFTLLCSLGIVLCLVTSVTVEWTGLKVAKRLHRSLLNRIILA
PMRFFETTPLGSILNRFSSDCNTIDQHIPSTLECLSRSTLLCVSALTVIS
YVTPVFLVALLPLAVVCYFIQKYFRVASRDLQQLDDTTQLPLLSHFAETV
EGLTTIRAFRYEARFQQKLLEYTDSNNIASLFLTAANRWLEVRMEYIGAC
VVLIAAATSISNSLHRELSAGLVGLGLTYALMVSNYLNWMVRNLADMEIQ
LGAVKRIHALLKTEAESYPSLIPKNWPDQGKIQIQNLSVRYDSSLKPVLK
HVNALISPGQKIGICGRTGSGKSSFSLAFFRMVDMFEGRIIIDGIDIAKL
PLHTLRSRLSIILQDPVLFSGTIRFNLDPEKKCSDSTLWEALEIAQLKLV
VKALPGGLDAIITEGGENFSQGQRQLFCLARAFVRKTSIFIMDEATASID
MATENILQKVVMTAFADRTVVTIAHRVHTILSADLVMVLKRGAILEFDKP
ETLLSQKDSVFASFVR
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 chain6jb1 Chain F Residue 1602 [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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PDB6jb1 The Structural Basis for the Binding of Repaglinide to the Pancreatic KATPChannel.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W688 V715 G716 C717 G718 K719 S720 S721 Q775
Binding residue
(residue number reindexed from 1)		W603 V630 G631 C632 G633 K634 S635 S636 Q662
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:6jb1, PDBe:6jb1, PDBj:6jb1
PDBsum6jb1
PubMed31067468
UniProtA0A1U7R319

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