Structure of PDB 7whw Chain A Binding Site BS01

Receptor Information
>7whw Chain A (length=1126) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIMQYPRNKIRTTKYTPLTFLPKNILFQFHNFANVYFLVLIILGAFQIFG
VTNPGLSAVPLVVIVIITAIKDAIEDSRRTVLDLEVNNTKTHILEGVENK
GVKVGDIVRIHNNDEIPADIILLSTSDTDGACYVETKNLDGETNLKVRQS
LKCTNTIRTSKDIARTKFWIESEGPHSNLYTYQGNMKWRNLADGEIRNEP
ITINNVLLRGCTLRNTKWAMGVVMFTGGDTKIMLNSGITPTKKSRISREL
NFSVVINFVLLFILCFVSGIANGVYYDKKGRSRFSYEFGTIAGSAATNGF
VSFWVAVILYQSLVPISLYISVEIIKTAQAAFIYGDVLLYNAKLDYPCTP
KSWNISDDLGQVEYIFSDKTGTLTQNVMEFKKCTINGVSYGRAYTEALAG
LRKRQGIDVETEGRREKAEIAKDRDTMIDELRALSGNSQFYPEEVTFVGE
VQQRCCEHFMLALALCHSVLVEANPDNPKKLDLKAQSPDEAALVATARDV
GFSFVGKTKKGLIIEMQGIQKEFEILNILEFNSSRKRMSCIVKIPGLNPG
DEPRALLICKGADSIIYSRLSRQSGSNSEAILEKTALHLEQYATEGLRTL
CIAQRELSWSEYEKWNEKYDIAAASLANREDELEVVADSIERELILLGGT
AIEDRLQDGVPDCIELLAEAGIKLWVLTGDKVETAINIGFSCNLLNNEME
LLVIKTTGDDVKEFGSEPSEIVDALLSKYLKEYFNLTGSEEEIFEAKKDH
EFPKGNYAIVIDGDALKLALYGEDIRRKFLLLCKNCRAVLCCRVSPSQKA
AVVKLVKDSLDVMTLAIGDGSNDVAMIQSADVGIGIAGEEGRQAVMCSDY
AIGQFRYLARLVLVHGRWSYKRLAEMIPEFFYKNMIFALALFWYGIYNDF
DGSYLYEYTYMMFYNLAFTSLPVIFLGILDQDVNDTISLVVPQLYRVGIL
RKEWNQRKFLWYMLDGLYQSIICFFFPYLVYHKNMIVTSNGLGLDHRYFV
GVYVTTIAVISCNTYVLLHQYRWDWFSGLFIALSCLVVFAWTGIWSSAIA
SREFFKAAARIYGAPSFWAVFFVAVLFCLLPRFTYDSFQKFFYPTDVEIV
REMWQHGHFDHYPPGYDPTDPNRPKV
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 chain7whw Chain A Residue 1601 [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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PDB7whw Conformational changes of a phosphatidylcholine flippase in lipid membranes.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D667 T669 S798 D800 E801 F842 S844 K847 M849 K871 R909 L911 T989 G990 V1105 N1133
Binding residue
(residue number reindexed from 1)		D368 T370 S487 D489 E490 F531 S533 K536 M538 K560 R598 L600 T678 G679 V794 N822
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:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
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:0140345 phosphatidylcholine flippase activity
GO:0140346 phosphatidylserine flippase activity
GO:0140351 glycosylceramide flippase activity
Biological Process
GO:0006869 lipid transport
GO:0006886 intracellular protein transport
GO:0006897 endocytosis
GO:0007163 establishment or maintenance of cell polarity
GO:0015914 phospholipid transport
GO:0045332 phospholipid translocation
GO:0099040 ceramide translocation
GO:0140331 aminophospholipid translocation
Cellular Component
GO:0005739 mitochondrion
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0005933 cellular bud
GO:0005935 cellular bud neck
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0030428 cell septum
GO:0070867 mating projection tip membrane
GO:0071944 cell periphery
GO:1990531 phospholipid-translocating ATPase complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7whw, PDBe:7whw, PDBj:7whw
PDBsum7whw
PubMed35294892
UniProtP32660|ATC5_YEAST Phospholipid-transporting ATPase DNF1 (Gene Name=DNF1)

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