Structure of PDB 8fzq Chain A Binding Site BS03

Receptor Information
>8fzq Chain A (length=1152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLEKASVVSKLFFSWTRPILRKGYRQRLELSDIYQIPSVDSADNLSEKLE
REWDRELASKKNPKLINALRRCFFWRFMFYGIFLYLGEVTKAVQPLLLGR
IIASYDPDNKEERSIAIYLGIGLCLLFIVRTLLLHPAIFGLHHIGMQMRI
AMFSLIYKKTLKLSSRVLDKISIGQLVSLLSNNLNKFDEGLALAHFVWIA
PLQVALLMGLIWESAFCGLGFLIVLALFQAGLGRMMMKYRDQRAGKISER
LVITSEMIENIQSVKAYCWEEAMEKMIENLRQTELKLTRKAAYVRYFNSS
AFFFSGFFVVFLSVLPYALIKGIILRKIFTTISFCIVLRMAVTRQFPWAV
QTWYDSLGAINKIQDFLQKQEYKTLEYNLTTTEVVMENVTAFWEEGFGEL
FLLGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMVIMGELEPSEGKIK
HSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKF
AEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTE
KEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSEL
QNAAAAAAAAAAAAAAAAAAATTWNTYLRYITVHKSLIFVLIWCLVIFLA
EVAASLVVLWLSSYYVFYIYVGVADTLLAMGFFRGLPLVHTLITVSKILH
HKMLHSVLQAPMSTLNTLKAGGILNRFSKDIAILDDLLPLTIFDFIQLLL
IVIGAIAVVAVLQPYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESEGRS
PIFTHLVTSLKGLWTLRAFGRQPYFETLFHKALNLHTANWFLYLSTLRWF
QMRIEMIFVIFFIAVTFISILTTGEGEGRVGIILTLAMNIMSTLQWAVNS
SIDVDSLMRSVSRVFKFIDMPTEGGQMTVKDLTAKYTEGGNAILENISFS
ISPGQRVGLLGRTGSGKSTLLSAFLRLLNTEGEIQIDGVSWDSITLQQWR
KAFGVIPQKVFIFSGTFRKNLDPYEQWSDQEIWKVADEVGLRSVIEQFPG
KLDFVLVDGGCVLSHGHKQLMCLARSVLSKAKILLLDEPSAHLDPVTYQI
IRRTLKQAFADCTVILCEHRIEAMLECQQFLVIEENKVRQYDSIQKLLNE
RS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8fzq Chain A Residue 1503 [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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PDB8fzq CFTR function, pathology and pharmacology at single-molecule resolution.
Resolution4.3 Å
Binding residue
(original residue number in PDB)		D173 W401 T460 G461 A462 G463 K464 T465 S466 Q493
Binding residue
(residue number reindexed from 1)		D169 W393 T427 G428 A429 G430 K431 T432 S433 Q460
Annotation score5
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fzq, PDBe:8fzq, PDBj:8fzq
PDBsum8fzq
PubMed36949202
UniProtP13569|CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (Gene Name=CFTR)

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