Structure of PDB 3ar9 Chain A Binding Site BS03

Receptor Information

>3ar9 Chain A (length=994) Species: 9986 (Oryctolagus cuniculus)

MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLW
ELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIA
NAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDI
VEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAV
NQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQ
QKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAV
ALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICS
DKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDK
PIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVE
KMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSP
AKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIK
EWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGML
DPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVAD
RAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAM
TGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEG
RAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTD
GLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVG
AAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMA
LSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYV
DPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG

Ligand information

• Ligand ID: TM1
• InChI: InChI=1S/C16H15N8O13P/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(35-15)3-34-38(31,32)33)36-16(37-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H2,17,18,19)(H2,31,32,33)/t6?,7-,11-,12-,15-,16-/m1/s1
• InChIKey: OHPXFACYTRBVRA-DLHKNTDHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
  ACDLabs 12.01: [O-][N+](=O)C5=CC([N+]([O-])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)O
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
• Formula: C16 H15 N8 O13 P
• Name: 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
• PDB chain: 3ar9 Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ar9 Trinitrophenyl derivatives bind differently from parent adenine nucleotides to Ca2+-ATPase in the absence of Ca2+
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): R174 E439 T441 F487 K515 G516 A517 R560 L562
• Binding residue (residue number reindexed from 1): R174 E439 T441 F487 K515 G516 A517 R560 L562
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): D351 D703 D707
• Catalytic site (residue number reindexed from 1): D351 D703 D707
• 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:3ar9, PDBe:3ar9, PDBj:3ar9
• PDBsum: 3ar9
• PubMed: 21239683
• UniProt: P04191|AT2A1_RABIT Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)