Structure of PDB 7vsh Chain A Binding Site BS02

Receptor Information
>7vsh Chain A (length=1028) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTVFVGNHPVQRFCDNRIVSSKYTLWNFLPKNLFEQFRRIANFYFLIIF
LVQVTVDTPTSPVTSGLPLFFVITVTAIKQGYEDWLRHRADNEVNKSTVY
IIENAKRVRKESEKIKVGDVVEVQADETFPCDLILLSSCTTDGTCYVTTA
SLDGESNCKTHYAVRDTIALCTAESIDTLRAAIECEQPQPDLYKFVGRIN
IYSNSLEAVARSLGPENLLLKGATLKNTEKIYGVAVYTGMETKMALNYQG
KSQKRSAVEKSINAFLIVYLFILLTKAAVCTTLKYVWQSTPYNDEPWYNQ
KTQKERETLKVLKMFTDFLSFMVLFNFIIPVSMYVTVEMQKFLGSFFISW
DKDFYDEEINEGALVNTSDLNEELGQVDYVFTDKTGTLTENSMEFIECCI
DGHKYKVDKNREELFLRALCLCHTVEIKTNDAVDGATESAELTYISSSPD
EIALVKGAKRYGFTFLGNRNGYMRVENQRKEIEEYELLHTLNFDAVRRRM
SVIVKTQEGDILLFCKGADSAVFPRVQNHEIELTKVHVERNAMDGYRTLC
VAFKEIAPDDYERINRQLIEAKMALQDREEKMEKVFDDIETNMNLIGATA
VEDKLQDQAAETIEALHAAGLKVWVLTGDKMETAKSTCYACRLFQTNTEL
LELTTKTIEESERKEDRLHELLIEYRKKLLHQEYGLIIDGSTLSLILNSS
QDSSSNNYKSIFLQICMKCTAVLCCRMAPLQKAQIVRMVKNLKGSPITLS
IGDGANDVSMILESHVGIGIKGKEGRQAARNSDYSVPKFKHLKKLLLAHG
HLYYVRIAHLVQYFFYKNLCFILPQFLYQFFCGFSQQPLYDAAYLTMYNI
CFTSLPILAYSLLEQHINIDTLTSDPRLYMKISGNAMLQLGPFLYWTFLA
AFEGTVFFFGTYFLFQTASLEENGKVYGNWTFGTIVFTVLVFTVTLKLAL
DTRFWTWINHFVIWGSLAFYVFFSFFWGGIIWPFLKQQRMYFVFAQMLSS
VSTWLAIILLIFISLFPEILLIVLKNVR
Ligand information
Ligand ID17F
InChIInChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1
InChIKeyWTBFLCSPLLEDEM-JIDRGYQWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 12.01O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC42 H78 N O10 P
NameO-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine;
1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
ChEMBLCHEMBL4165044
DrugBankDB18573
ZINCZINC000085588324
PDB chain7vsh Chain A Residue 1102 [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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PDB7vsh Cryo-EM of the ATP11C flippase reconstituted in Nanodiscs shows a distended phospholipid bilayer inner membrane around transmembrane helix 2.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		M910 Q1050
Binding residue
(residue number reindexed from 1)		M847 Q987
Annotation score1
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:0046872 metal ion binding
GO:0090555 phosphatidylethanolamine flippase activity
GO:0090556 phosphatidylserine floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140346 phosphatidylserine flippase activity
Biological Process
GO:0006869 lipid transport
GO:0015914 phospholipid transport
GO:0034220 monoatomic ion transmembrane transport
GO:0045332 phospholipid translocation
GO:0140331 aminophospholipid translocation
Cellular Component
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0012505 endomembrane system
GO:0016020 membrane
GO:0031901 early endosome membrane
GO:0055037 recycling endosome
GO:0055038 recycling endosome membrane
GO:1990531 phospholipid-translocating ATPase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7vsh, PDBe:7vsh, PDBj:7vsh
PDBsum7vsh
PubMed34922944
UniProtQ8NB49|AT11C_HUMAN Phospholipid-transporting ATPase IG (Gene Name=ATP11C)

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