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BioLiP

Structure of PDB 7bsp Chain A Binding Site BS01

Receptor Information
>7bsp 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
LELTTKTIEESERKEDRLHELLIEYRKKLEHQEYGLIIDGSTLSLILNSS
QDSSSNNYKSIFLQICMKCTAVLCCRMAPLQKAQIVRMVKNLKGSPITLS
IGDGANDVSMILESHVGIGIKGKEGRQAARNSDYSVPKFKHLKKLLLAHG
HLYYVRIAHLVQYFFYKNLCFILPQFLYQFFCGFSQQPLYDAAYLTMYNI
CFTSLPILAYSLLEQHINIDTLTSDPRLYMKISGNAMLQLGPFLYWTFLA
AFEGTVFFFGTYFLFQTASLEENGKVYGNWTFGTIVFTVLVFTVTLKLAL
DTRFWTWINHFVIWGSLAFYVFFSFFWGGIIWPFLKQQRMYFVFAQMLSS
VSTWLAIILLIFISLFPEILLIVLKNVR
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 chain7bsp 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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PDB7bsp Transport Cycle of Plasma Membrane Flippase ATP11C by Cryo-EM.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		D409 T411 E498 F540 K563 G564 A565 L596 G675 D676 D816 N819
Binding residue
(residue number reindexed from 1)		D383 T385 E451 F493 K516 G517 A518 L549 G628 D629 D753 N756
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: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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7bsp, PDBe:7bsp, PDBj:7bsp
PDBsum7bsp
PubMed32997992
UniProtQ8NB49|AT11C_HUMAN Phospholipid-transporting ATPase IG (Gene Name=ATP11C)

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