Structure of PDB 8ubr Chain A Binding Site BS04

Receptor Information
>8ubr Chain A (length=1156) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRSPLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLS
EKLEREWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPL
LLGRIIASYSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRIAMFS
LIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIAPLQV
ALLMGLIWELLQASAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISER
LVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSS
AFFFSGFFVVFLSVLPYALIKGIILRKIFTTISFCIVLRMAVTRQFPWAV
QTWYDSLGAINKIQDFLQKQEYKTLEYNLTTTEVVMENVTAFWEEGFGGT
PVLKDINFKIERGQLLAVAGSTGAGKTSLLMVIMGELEPSEGKIKHSGRI
SFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDN
IVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFE
SCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLTW
NTYLRYITVHKSLIFVLIWCLVIFLAEVAASLVVLWLLGNSYAVIITSTS
SYYVFYIYVGVADTLLAMGFFRGLPLVHTLITVSKILHHKMLHSVLQAPM
STLNTLKAGGILNRFSKDIAILDDLLPLTIFDFIQLLLIVIGAIAVVAVL
QPYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESEGRSPIFTHLVTSLKG
LWTLRAFGRQPYFETLFHKALNLHTANWFLYLSTLRWFQMRIEMIFVIFF
IAVTFISILTGRVGIILTLAMNIMSTLQWAVNSSIDVDSLMRSVSRVFKF
IDMPTEGIWPSGGQMTVKDLTAKYTEGGNAILENISFSISPGQRVGLLGR
TGSGKSTLLSAFLRLLNTEGEIQIDGVSWDSITLQQWRKAFGVIPQKVFI
FSGTFRKNLDPYEQWSDQEIWKVADEVGLRSVIEQFPGKLDFVLVDGGCV
LSHGHKQLMCLARSVLSKAKILLLDQPSAHLDPVTYQIIRRTLKQAFADC
TVILCEHRIEAMLECQQFLVIEENKVRQYDSIQKLLNERSLFRQAISPSD
RVKLFP
Ligand information
Ligand IDLBN
InChIInChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
InChIKeyWTJKGGKOPKCXLL-VYOBOKEXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01C(C(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)OP(OCC[N+](C)(C)C)([O-])=O
FormulaC42 H82 N O8 P
Name1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine;
(2R)-2-[(9Z)-9-Octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
ChEMBL
DrugBank
ZINC
PDB chain8ubr Chain A Residue 1505 [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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PDB8ubr Structural basis for CFTR inhibition by CFTRinh-172
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y362 L365
Binding residue
(residue number reindexed from 1)		Y354 L357
Annotation score1
Enzymatic activity
Enzyme Commision number 5.6.1.6: channel-conductance-controlling ATPase.
Gene Ontology
Molecular Function
GO:0005254 chloride channel activity
GO:0005260 intracellularly ATP-gated chloride channel activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015106 bicarbonate transmembrane transporter activity
GO:0015108 chloride transmembrane transporter activity
GO:0016853 isomerase activity
GO:0016887 ATP hydrolysis activity
GO:0017081 chloride channel regulator activity
GO:0019869 chloride channel inhibitor activity
GO:0019899 enzyme binding
GO:0030165 PDZ domain binding
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0043225 ATPase-coupled inorganic anion transmembrane transporter activity
GO:0051087 protein-folding chaperone binding
GO:0071889 14-3-3 protein binding
GO:0106138 Sec61 translocon complex binding
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0006904 vesicle docking involved in exocytosis
GO:0015701 bicarbonate transport
GO:0030301 cholesterol transport
GO:0034220 monoatomic ion transmembrane transport
GO:0034976 response to endoplasmic reticulum stress
GO:0035377 transepithelial water transport
GO:0035774 positive regulation of insulin secretion involved in cellular response to glucose stimulus
GO:0045921 positive regulation of exocytosis
GO:0048240 sperm capacitation
GO:0050891 multicellular organismal-level water homeostasis
GO:0051454 intracellular pH elevation
GO:0051649 establishment of localization in cell
GO:0055085 transmembrane transport
GO:0060081 membrane hyperpolarization
GO:0070175 positive regulation of enamel mineralization
GO:0071320 cellular response to cAMP
GO:0097186 amelogenesis
GO:1902161 positive regulation of cyclic nucleotide-gated ion channel activity
GO:1902476 chloride transmembrane transport
GO:1902943 positive regulation of voltage-gated chloride channel activity
GO:1904322 cellular response to forskolin
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0005769 early endosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0030660 Golgi-associated vesicle membrane
GO:0030669 clathrin-coated endocytic vesicle membrane
GO:0031901 early endosome membrane
GO:0032991 protein-containing complex
GO:0034707 chloride channel complex
GO:0055037 recycling endosome
GO:0055038 recycling endosome membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ubr, PDBe:8ubr, PDBj:8ubr
PDBsum8ubr
PubMed38422021
UniProtP13569|CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (Gene Name=CFTR)

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