Structure of PDB 8oxa Chain A Binding Site BS03

Receptor Information
>8oxa Chain A (length=1035) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TWQVKANDRKYHEQSKYANNAIKTYKYNAFTFIPMNLFEQFKRAANLYFL
ALLILQAVPQISTLAWYTTLVPLLVVLGVTAIKDLVDDVARHKMDKEINN
RTCEVIKDGRFKVAKWKEIQVGDVIRLKKNDFVPADILLLSSSEPNSLCY
VETAELDGETNLKFKMSLEITDQYLQREDTLATFDGFIECEEPNNRLDKF
TGTLFWRNTSFPLDADKILLRGCVIRNTDFCHGLVIFAGADTKIMKNSGK
TRFKRTKIDYLMNYMVYTIFVVLILLSAGLAIGHAYWEAQVGNSSWYLYD
GEDDTPSYRGFLIFWGYIIVLNTMVPISLYVSVEVIRLGQSHFINWDLQM
YYAEKDTPAKARTTTLNEQLGQIHYIFSDKTGTLTQNIMTFKKCCINGQI
YGDHRDVDFSWNTYADGKLAFYDHYLIEQIQSGKEPEVRQFFFLLAVCHT
VMVDRTDGQLNYQAASPDEGALVNAARNFGFAFLARTQNTITISELGTER
TYNVLAILDFNSDRKRMSIIVRTPEGNIKLYCKGADTVIYERLHRMNPTK
QETQDALDIFANETLRTLCLCYKEIEEKEFTEWNKKFMAASVASTNRDEA
LDKVYEEIEKDLILLGATAIEDKLQDGVPETISKLAKADIKIWVLTGDKK
ETAENIGFACELLTEDTTICYGEDINSLLHARMENFFPPGGNRALIITGS
WLNEILLEKRRLEAKKEQRQKNFVDLACECSAVICCRVTPKQKAMVVDLV
KRYKKAITLAIGDGANDVNMIKTAHIGVGISGQEGMQAVMSSDYSFAQFR
YLQRLLLVHGRWSYIRMCKFLRYFFYKNFAFTLVHFWYSFFNGYSAQTAY
EDWFITLYNVLYTSLPVLLMGLLDQDVSDKLSLRFPGLYIVGQRDLLFNY
KRFFVSLLHGVLTSMILFFIPLGAYLQTVGQDGEAPSDYQSFAVTIASAL
VITVNFQIGLDTSYWTFVNAFSIFGSIALYFGIMFDFTASNALRQPYIWL
TIILTVAVCLLPVVAIRFLSMTIWPSESDKIQKHR
Ligand information
Ligand IDD39
InChIInChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1
InChIKeyOIWCYIUQAVBPGV-DAQGAKHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
FormulaC40 H76 N O10 P
Name(2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
ChEMBL
DrugBank
ZINCZINC000008437535
PDB chain8oxa Chain A Residue 1203 [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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PDB8oxa Activation and substrate specificity of the human P4-ATPase ATP8B1.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		T143 T144 P147 N397 P401 I402 S403 N989 V990 S994 F1101 G1105
Binding residue
(residue number reindexed from 1)		T68 T69 P72 N322 P326 I327 S328 N859 V860 S864 F971 G975
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:0005319 lipid 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:0090556 phosphatidylserine floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140345 phosphatidylcholine flippase activity
GO:0140346 phosphatidylserine flippase activity
GO:1901612 cardiolipin binding
Biological Process
GO:0006855 xenobiotic transmembrane transport
GO:0006869 lipid transport
GO:0007030 Golgi organization
GO:0007605 sensory perception of sound
GO:0008206 bile acid metabolic process
GO:0015711 organic anion transport
GO:0015721 bile acid and bile salt transport
GO:0015914 phospholipid transport
GO:0015917 aminophospholipid transport
GO:0021650 vestibulocochlear nerve formation
GO:0032534 regulation of microvillus assembly
GO:0034220 monoatomic ion transmembrane transport
GO:0045176 apical protein localization
GO:0045332 phospholipid translocation
GO:0045892 negative regulation of DNA-templated transcription
GO:0060119 inner ear receptor cell development
GO:0140331 aminophospholipid translocation
GO:1903729 regulation of plasma membrane organization
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0012505 endomembrane system
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0016604 nuclear body
GO:0032420 stereocilium
GO:0042995 cell projection
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:8oxa, PDBe:8oxa, PDBj:8oxa
PDBsum8oxa
PubMed37980352
UniProtO43520|AT8B1_HUMAN Phospholipid-transporting ATPase IC (Gene Name=ATP8B1)

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