Structure of PDB 5w81 Chain A Binding Site BS03

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 IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5w81 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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PDB5w81 Conformational Changes of CFTR upon Phosphorylation and ATP Binding.
Resolution3.37 Å
Binding residue
(original residue number in PDB)		S464 Q492
Binding residue
(residue number reindexed from 1)		S433 Q461
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: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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