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BioLiP

Structure of PDB 7ky8 Chain A Binding Site BS04

Receptor Information
>7ky8 Chain A (length=910) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFASVPLIVIVIITAIKDGIEDSRTKKSRISRELNFSVILNFVLLFILCF
TAGIVNGVYYKQKPRSRDYFEFGTIGGSASTNGFVSFWVAVILYQSLVPI
SLYISVEIIKTAQAIFIYTDVLLYNAKLDYPCTPKSWNISDDLGQIEYIF
SDKTGTLTQNVMEFKKCTINGVSYGRAYTEALAGLRKRQGVDVESEGRRE
KEEIAKDRETMIDELRSMSDNTQFCPEDLTFVSKEIVEDLKGSSGDHQQK
CCEHFLLALALCHSVLVEPNKDDPKKLDIKAQSPDESALVSTARQLGYSF
VGSSKSGLIVEIQGVQKEFQVLNVLEFNSSRKRMSCIIKIPGEPKALLIC
KGADSVIYSRLDRTQNDATLLEKTALHLEEYATEGLRTLCLAQRELTWSE
YERWVKTYDVAAASVTNREEELDKVTDVIERELILLGGTAIEDRLQDGVP
DSIALLAEAGIKLWVLTGDKVETAINIGFSCNVLNNDMELLVVKASGEDV
EEFGSDPIQVVNNLVTKYLREKFGMSGSEEELKEAKREHGLPQGNFAVII
DGDALKVALNGEEMRRKFLLLCKNCKAVLCCRVSPAQKAAVVKLVKKTLD
VMTLAIGDGSNDVAMIQSADVGVGIAGEEGRQAVMCSDYAIGQFRYVTRL
VLVHGKWCYKRLAEMIPQFFYKNVIFTLSLFWYGIYNNFDGSYLFEYTYL
TFYNLAFTSVPVILLAVLDQDVSDTVSMLVPQLYRVGILRKEWNQTKFLW
YMLDGVYQSVICFFFPYLAYHKNMVVTENGLGLDHRYFVGVFVTAIAVTS
CNFYVFMEQYRWDWFCGLFICLSLAVFYGWTGIWTSSSSSNEFYKGAARV
FAQPAYWAVLFVGVLFCLLPRFTIDCIRKIFYPKDIEIVREMWLRGDFDL
YPQGYDPTDP
Ligand information
Ligand IDACP
InChIInChI=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
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain7ky8 Chain A Residue 1706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ky8 Transport mechanism of P4 ATPase phosphatidylcholine flippases.
Resolution3.85 Å
Binding residue
(original residue number in PDB)		T714 D845 F887 S889 K892 R893 M894 K916 R952 G1033
Binding residue
(residue number reindexed from 1)		T154 D285 F327 S329 K332 R333 M334 K351 R387 G468
Annotation score3
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0005215 transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0015247 aminophospholipid flippase activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
GO:0090554 phosphatidylcholine floppase activity
GO:0090555 phosphatidylethanolamine flippase activity
GO:0090556 phosphatidylserine floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140346 phosphatidylserine flippase activity
GO:0140351 glycosylceramide flippase activity
Biological Process
GO:0006869 lipid transport
GO:0006897 endocytosis
GO:0007163 establishment or maintenance of cell polarity
GO:0015031 protein transport
GO:0015914 phospholipid transport
GO:0045332 phospholipid translocation
GO:0099040 ceramide translocation
GO:0140331 aminophospholipid translocation
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005886 plasma membrane
GO:0005935 cellular bud neck
GO:0016020 membrane
GO:0070867 mating projection tip membrane
GO:0071944 cell periphery
GO:1990531 phospholipid-translocating ATPase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ky8, PDBe:7ky8, PDBj:7ky8
PDBsum7ky8
PubMed33320091
UniProtQ12675|ATC4_YEAST Phospholipid-transporting ATPase DNF2 (Gene Name=DNF2)

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