Structure of PDB 7vsg Chain A Binding Site BS01

Receptor Information
>7vsg Chain A (length=815) 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
DKDFYDEEINEGALVNTSDLNEELGQVDYVFTDKTGTLTEKLQDQAAETI
EALHAAGLKVWVLTGDKMETAKSTCYACRLFQTNTELLELTTKTIEESER
KEDRLHELLIEYRKKLEHQEYGLIIDGSTLSLILNSSQDSSSNNYKSIFL
QICMKCTAVLCCRMAPLQKAQIVRMVKNLKGSPITLSIGDGANDVSMILE
SHVGIGIKGKEGRQAARNSDYSVPKFKHLKKLLLAHGHLYYVRIAHLVQY
FFYKNLCFILPQFLYQFFCGFSQQPLYDAAYLTMYNICFTSLPILAYSLL
EQHINIDTLTSDPRLYMKISGNAMLQLGPFLYWTFLAAFEGTVFFFGTYF
LFQTASLEENGKVYGNWTFGTIVFTVLVFTVTLKLALDTRFWTWINHFVI
WGSLAFYVFFSFFWGGIIWPFLKQQRMYFVFAQMLSSVSTWLAIILLIFI
SLFPEILLIVLKNVR
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 chain7vsg Chain A Residue 1101 [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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PDB7vsg Cryo-EM of the ATP11C flippase reconstituted in Nanodiscs shows a distended phospholipid bilayer inner membrane around transmembrane helix 2.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		T90 S91 P94 F97 V101 N352 F353 S358 M365 N912 I913 S917 L918
Binding residue
(residue number reindexed from 1)		T64 S65 P68 F71 V75 N326 F327 S332 M339 N636 I637 S641 L642
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
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Cellular Component
External links
PDB RCSB:7vsg, PDBe:7vsg, PDBj:7vsg
PDBsum7vsg
PubMed34922944
UniProtQ8NB49|AT11C_HUMAN Phospholipid-transporting ATPase IG (Gene Name=ATP11C)

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