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Receptor Information

>4bew Chain B (length=994) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

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

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

Software	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

PDB chain

4bew Chain B Residue 1007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4bew Serca Bound to Phosphate Analogue
Resolution	2.5 Å
Binding residue (original residue number in PDB)	K205 F487 M494 K515 G516
Binding residue (residue number reindexed from 1)	K205 F487 M494 K515 G516
Annotation score	3

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.

	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

PDB	RCSB:4bew, PDBe:4bew, PDBj:4bew
PDBsum	4bew
PubMed
UniProt	P04191\|AT2A1_RABIT Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)

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Structure of PDB 4bew Chain B Binding Site BS03