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Receptor Information

>5ncq Chain A (length=984) 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
QKLDEFGEQLSKVISLICVAVWLINIGWIRGAIYYFKIAVALAVAAIPEG
LPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQ
MSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGL
VELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVR
NLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGN
KMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLR
CLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGS
IQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDD
LPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPA
LKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQF
IRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFN
PPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAE
DGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMC
NALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLK
ALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG

Ligand ID

8T8

InChI

InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1

InChIKey

YDUCOWUNUQZJIA-KRWDZBQOSA-N

SMILES

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
OpenEye OEToolkits 2.0.6	c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
CACTVS 3.385	FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1

Formula

C20 H18 Br F3 N2 O

Name

(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

ChEMBL

DrugBank

ZINC

PDB chain

5ncq Chain A Residue 1005 [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	5ncq Tetrahydrocarbazoles are a novel class of potent P-type ATPase inhibitors with antifungal activity.
Resolution	3.0 Å
Binding residue (original residue number in PDB)	D59 L61 L65 N101 L253 D254 E309 P312 I315
Binding residue (residue number reindexed from 1)	D59 L61 L65 N101 L253 D254 E299 P302 I305
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM

Catalytic site (original residue number in PDB)	D351 D703 D707
Catalytic site (residue number reindexed from 1)	D341 D693 D697
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:5ncq, PDBe:5ncq, PDBj:5ncq
PDBsum	5ncq
PubMed	29293507
UniProt	P04191\|AT2A1_RABIT Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (Gene Name=ATP2A1)

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Structure of PDB 5ncq Chain A Binding Site BS02