Structure of PDB 5w81 Chain A Binding Site BS01

Receptor Information
>5w81 Chain A (length=1173) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRSPVEDANCLSRYFFWWTNPIMRKGFKEKLRPSDVYQAPSQDAADILA
ERLEKEWDREVASGKKKPSLLRAMARCYIKPFLLFGFLLYIGEATKTVQP
QLLGRIIASFDPAHEPERANGYFLAFGLGLLFTARFLLLQPAMFGLHHLG
MQIRIALFSIIYKKTLKLSSRVLDKISTGQLVSLMSANLGKFDQSLGMAH
FIWISPLQCILCTGLIWELIDVNSFCALAAISLLGVLQAFLSHKMGPYKA
QKVLLTNKRLALTSEIMENLHSVKAYGWEEIMETLIKNIRQDEVKLTRKI
GSLRYFYSSAYFFSAIFVIVAAVVPHALSRGINLRRIFTTLSYCMVLRMT
VTRQLPGSIQMWYDTMRLIWKIEEFLSKEEYKLMEYDLSITELELQDVTA
SWDEGAPVLKDISLKLKKGEMLAVTGSMGSGKSSLLMTILGELVPSSGKI
RHSGRISYSSQTAWIMPGTIRDNILFGLTYDEYRYKSVVKACQLEEDLAA
LPEKDKTPMAEGGLNLSGGQKARVALARAVYRDADLYLLDAPFTHLDIAT
EKEIFDKCLCKLMASKTRILVTNKIEHLKRADKILLLHNGESFFYGTFPE
LQSERPDFSSWNTYVRYVSNNKSLLYVLIFILFIAAIEIAGSVAGIFLIT
DELTSSYYILYIYVATSESLLAMGFFRGLPFVHTTITISKKLHQKMLHAV
LSAPMSVLNTMKTGRIMNRFTKDMATIDDMLPLLMFDFVQLTVVVVGCIL
VVSIVRPYIFLAATPLAIIFIVMRKYFLRTGQQLKQLETEARSPIFSHLI
MSLKGLWTIRAFERQAYFEALFHKTLNTHTATWFLYLSTLRWFLFRADIL
FVFFFTLAAWIAVGTNQDKPGEIGIIICLAMLILGTFQWCVATSIAVDGM
MRSVDRVFKFIDLPSETSSWPHRGQIEVRNLTVKYTEAGHAVLKNLSFSA
EGRQRVGILGRTGSGKSSLFNALLKLVYTDGEISIDGVNWNKMPLQKWRK
AFGVVPQKVFIFTGPLRMNLDPYGCHSDEELWRVAEEVGLKTVIEQFPDK
LDFQLEYGGYVLSNGHKQLICLARSILSGARILLLDQPSAHLDPVTIKVL
KKTLRQSFSTCTILLSEHKVEPLLECQSFLMMDKGQVKTYDSIQKLLNET
SHLKQAISPAERLKLFPRRNSSM
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 chain5w81 Chain A Residue 1501 [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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PDB5w81 Conformational Changes of CFTR upon Phosphorylation and ATP Binding.
Resolution3.37 Å
Binding residue
(original residue number in PDB)		W402 G460 G462 K463 S464 S465 Q492 Y1345
Binding residue
(residue number reindexed from 1)		W402 G429 G431 K432 S433 S434 Q461 Y1060
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: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:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0002679 respiratory burst involved in defense response
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0007507 heart development
GO:0008354 germ cell migration
GO:0015701 bicarbonate transport
GO:0030217 T cell differentiation
GO:0031016 pancreas development
GO:0034220 monoatomic ion transmembrane transport
GO:0035162 embryonic hemopoiesis
GO:0035377 transepithelial water transport
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0050891 multicellular organismal-level water homeostasis
GO:0055085 transmembrane transport
GO:0060063 Spemann organizer formation at the embryonic shield
GO:0070121 Kupffer's vesicle development
GO:0090022 regulation of neutrophil chemotaxis
GO:0097535 lymphoid lineage cell migration into thymus
GO:1902476 chloride transmembrane transport
GO:1904322 cellular response to forskolin
Cellular Component
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031901 early endosome membrane
GO:0034707 chloride channel complex
GO:0055038 recycling endosome membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5w81, PDBe:5w81, PDBj:5w81
PDBsum5w81
PubMed28735752
UniProtQ1LX78|CFTR_DANRE Cystic fibrosis transmembrane conductance regulator (Gene Name=cftr)

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