Structure of PDB 8ox4 Chain A Binding Site BS01

Receptor Information
>8ox4 Chain A (length=870) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFIPMNLFEQFKRAANLYFLALLILQAVPQISTLAWYTTLVPLLVVLGVT
AIKDLVDDVARHKMDKEINFKRTKIDYLMNYMVYTIFVVLILLSAGLAIG
HAYWEAQVGNSSWYLYDGEDDTPSYRGFLIFWGYIIVLNTMVPISLYVSV
EVIRLGQSHFINWDLQMYYAEKDTPAKARTTTLNEQLGQIHYIFSDKTGT
LTQNIMTFKKCCINGQIYGDHRDVDFSWNTYADGKLAFYDHYLIEQIQSG
KEPEVRQFFFLLAVCHTVMVDRTDGQLNYQAASPDEGALVNAARNFGFAF
LARTQNTITISELGTERTYNVLAILDFNSDRKRMSIIVRTPEGNIKLYCK
GADTVIYERLHRMNPTKQETQDALDIFANETLRTLCLCYKEIEEKEFTEW
NKKFMAASVASTNRDEALDKVYEEIEKDLILLGATAIEDKLQDGVPETIS
KLAKADIKIWVLTGDKKETAENIGFACELLTEDTTICYGEDINSLLHARM
ENQRGNRALIITGSWLNEILLETQSKRRLEAKKEQRQKNFVDLACECSAV
ICCRVTPKQKAMVVDLVKRYKKAITLAIGDGANDVNMIKTAHIGVGISGQ
EGMQAVMSSDYSFAQFRYLQRLLLVHGRWSYIRMCKFLRYFFYKNFAFTL
VHFWYSFFNGYSAQTAYEDWFITLYNVLYTSLPVLLMGLLDQDVSDKLSL
RFPGLYIVGQRDLLFNYKRFFVSLLHGVLTSMILFFIPLGAYLQTVGQDG
EAPSDYQSFAVTIASALVITVNFQIGLDTSYWTFVNAFSIFGSIALYFGI
MFDFHSAGIHVLFPSAFQFTGTASNALRQPYIWLTIILTVAVCLLPVVAI
RFLSMTIWPSESDKIQKHRK
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 chain8ox4 Chain A Residue 1201 [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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PDB8ox4 Activation and substrate specificity of the human P4-ATPase ATP8B1.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D454 T456 E555 F596 S598 G620 R652 L654 T732 G733 D734 R867
Binding residue
(residue number reindexed from 1)		D196 T198 E286 F327 S329 G351 R383 L385 T463 G464 D465 R554
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: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:8ox4, PDBe:8ox4, PDBj:8ox4
PDBsum8ox4
PubMed37980352
UniProtO43520|AT8B1_HUMAN Phospholipid-transporting ATPase IC (Gene Name=ATP8B1)

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