Structure of PDB 5zmw Chain A Binding Site BS01

Receptor Information

>5zmw Chain A (length=1000) Species: 9986 (Oryctolagus cuniculus)

SDNAIAMEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAE
EGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVI
LLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARD
IVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPV
PDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQ
DKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIY
YFKIAVALAVAAIPQGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGC
TSVICSDKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGE
VLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETA
LTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSM
SVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEK
ILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFV
GVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGE
NEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSY
DEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIV
AAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLW
VNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYV
GAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAP
EPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLH
FLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG

Ligand information

• Ligand ID: DMU
• InChI: InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
• InChIKey: WOQQAWHSKSSAGF-WXFJLFHKSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
  ACDLabs 12.01: O(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
  CACTVS 3.370: CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• Formula: C22 H42 O11
• Name: DECYL-BETA-D-MALTOPYRANOSIDE;
  DECYLMALTOSIDE
• ZINC: ZINC000085482724
• PDB chain: 5zmw Chain A Residue 1004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5zmw Mechanism of the E2 to E1 transition in Ca2+pump revealed by crystal structures of gating residue mutants.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): E412 T415 M479 K511 R529 T532 T533 R534 D568
• Binding residue (residue number reindexed from 1): E418 T421 M485 K517 R535 T538 T539 R540 D574
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 7.2.2.10: P-type Ca(2+) transporter.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0005215 transporter activity
• GO:0005388 P-type calcium transporter activity
• GO:0005509 calcium ion binding
• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006816 calcium ion transport
• GO:0006874 intracellular calcium ion homeostasis
• GO:0031448 positive regulation of fast-twitch skeletal muscle fiber contraction
• GO:0070588 calcium ion transmembrane transport
• GO:0106134 positive regulation of cardiac muscle cell contraction
• GO:1901896 positive regulation of ATPase-coupled calcium transmembrane transporter activity
• GO:1902082 positive regulation of calcium ion import into sarcoplasmic reticulum
• GO:1990036 calcium ion import into sarcoplasmic reticulum

Cellular Component

• GO:0016020 membrane
• GO:0016529 sarcoplasmic reticulum
• GO:0033017 sarcoplasmic reticulum membrane

External links

• PDB: RCSB:5zmw, PDBe:5zmw, PDBj:5zmw
• PDBsum: 5zmw
• PubMed: 30482857
• UniProt: P04191|AT2A1_RABIT Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)