Structure of PDB 3tlm Chain A Binding Site BS04

Receptor Information

>3tlm Chain A (length=987) Species: 9913 (Bos taurus)

MEAAHSKTTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLW
ELVLEQFEDLLVRILLLAACISFVLAWFEEGEETVTAFVEPFVILLILIA
NAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDI
VEVAVGDKVPADIRILTIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAV
NQDKKNMLFSGTNIAAGKAIGIVATTGVGTEIGKIRDQMAATEQDKTPLQ
QKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAV
ALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICS
DKTGTLTTNQMSVCKMFIIDRIDGDLCLLNEFSVTGSTYAPEGEVLKNDK
PVRSGQYDGLVELATICALCNDSSLDFNETKGIYEKVGEATETALTTLVE
KMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSP
AKSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKE
WGTGRDTLRCLALATRDTPPKREEMVLDDSTKFMEYETDLTFVGVVGMLD
PPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEDVADR
AYTGREFDDLPLAEQREACRRACCFARVEPTHKSKIVEYLQSFDEITAMT
GDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGR
AIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDG
LPATALGFNPPDLDIMDRPPRTPKEPLISGWLFFRYMAIGGYVGAATVGA
AAWWFLYAEDGPHVTYSQLTHFMKCDFEGVDCEVFEAPQPMTMALSVLVT
IEMCNALNSLSENQSLVRMPPWVNIWLVGSIGLSMSLHFLILYVDPLPMI
FKLQALDLYHWLMVLKISLPVIGLDEILKFVARNYLE

Ligand information

• Ligand ID: ACP
• InChI: InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
• InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
• Formula: C11 H18 N5 O12 P3
• Name: PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
  ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
• ChEMBL: CHEMBL133463
• DrugBank: DB03909
• ZINC: ZINC000008295124
• PDB chain: 3tlm Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tlm Crystal structure of sarcoplasmic reticulum Ca(2+)-ATPase (SERCA) from bovine muscle.
• Resolution: 2.95 Å
• Binding residue (original residue number in PDB): D351 T353 E442 F487 R489 M494 K514 A516 R559 L561 T624 G625 D626 R677
• Binding residue (residue number reindexed from 1): D351 T353 E442 F487 R489 M494 K514 A516 R559 L561 T624 G625 D626 R677
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D351 D702 D706
• Catalytic site (residue number reindexed from 1): D351 D702 D706
• 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: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: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:3tlm, PDBe:3tlm, PDBj:3tlm
• PDBsum: 3tlm
• PubMed: 22387132
• UniProt: Q0VCY0|AT2A1_BOVIN Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)