Structure of PDB 6jb1 Chain F Binding Site BS03

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 IDBJX
InChIInChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKeyFAEKWTJYAYMJKF-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3
ACDLabs 12.01C(CC(c1ccccc1N2CCCCC2)NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3
CACTVS 3.385CCOc1cc(CC(=O)N[CH](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O
CACTVS 3.385CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O
FormulaC27 H36 N2 O4
NameRepaglinide;
2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid
ChEMBLCHEMBL1272
DrugBankDB00912
ZINCZINC000003798537
PDB chain6jb1 Chain F Residue 1603 [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)		Y377 I381 W430 L434 N437 L592 R1246 E1249
Binding residue
(residue number reindexed from 1)		Y359 I363 W406 L410 N413 L568 R1038 E1041
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

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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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