BioLiP

Receptor Information

>3ar4 Chain A (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
DPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG

Ligand ID

TG1

InChI

InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1

InChIKey

IXFPJGBNCFXKPI-FSIHEZPISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
ACDLabs 12.01	O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)C(OC(=O)CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C3(O)C)C)C
CACTVS 3.370	CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C
CACTVS 3.370	CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCC)C
OpenEye OEToolkits 1.7.0	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O

Formula

C34 H50 O12

Name

OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OX Y]-2-OXO-4-(1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER;
THAPSIGARGIN

PDB chain

3ar4 Chain A Residue 1003 [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	3ar4 Trinitrophenyl derivatives bind differently from parent adenine nucleotides to Ca2+-ATPase in the absence of Ca2+
Resolution	2.15 Å
Binding residue (original residue number in PDB)	E255 F256 Q259 L260 V263 I267 I765 N768 V769 V772 F776 L828 I829 Y837 M838
Binding residue (residue number reindexed from 1)	E255 F256 Q259 L260 V263 I267 I765 N768 V769 V772 F776 L828 I829 Y837 M838
Annotation score	1
Binding affinity	BindingDB: Kd=0.200000nM,IC50=0.2nM

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:3ar4, PDBe:3ar4, PDBj:3ar4
PDBsum	3ar4
PubMed	21239683
UniProt	P04191\|AT2A1_RABIT Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)

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Structure of PDB 3ar4 Chain A Binding Site BS03