Structure of PDB 8t44 Chain A Binding Site BS01

Receptor Information
>8t44 Chain A (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAAVIFIYFAALSPAITFGGLLGEKTRNQMGVSELLISTAVQGILFALLG
AQPLLVVGFSGPLLVFEEAFFSFCETNGLEYIVGRVWIGFWLILLVVLVV
AFEGSFLVRFISRYTQEIFSFLISLIFIYETFSKLIKIFQDHPLQKTYNY
NVLMVPKPQGPLPNTALLSLVLMAGTFFFAMMLRKFKNSSYFPGKLRRVI
GDFGVPISILIMVLVDFFIQDTYTQKLSVPDGFKVSNSSARGWVIHPLGL
RSEFPIWMMFASALPALLVFILIFLESQITHLDLLLVVGMGGVAALFGMP
WLSATTVQIQEVKEQRISGLLVAVLVGLSILMEPILSRIPLAVLFGIFLY
MGVTSLSGIQLFDRILLLFKPPKYHPDVPYVKRVKTWRMHLFTGIQIICL
AVLWVVKSTPASLALPFVLILTVPLRRVLLPLIFRNVELQCLDADD
Ligand information
Ligand IDPIO
InChIInChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyXLNCEHRXXWQMPK-MJUMVPIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
FormulaC25 H49 O19 P3
Name[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate;
dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate
ChEMBL
DrugBank
ZINCZINC000097972490
PDB chain8t44 Chain A Residue 1002 [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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PDB8t44 Cryo-EM structure of the band 3 anion transport protein
Resolution3.12 Å
Binding residue
(original residue number in PDB)		F813 K814 P816 K817 Y818
Binding residue
(residue number reindexed from 1)		F369 K370 P372 K373 Y374
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005452 solute:inorganic anion antiporter activity
GO:0005515 protein binding
GO:0008509 monoatomic anion transmembrane transporter activity
GO:0015075 monoatomic ion transmembrane transporter activity
GO:0015106 bicarbonate transmembrane transporter activity
GO:0015108 chloride transmembrane transporter activity
GO:0015297 antiporter activity
GO:0030492 hemoglobin binding
GO:0030506 ankyrin binding
GO:0042803 protein homodimerization activity
GO:0043495 protein-membrane adaptor activity
GO:0140900 chloride:bicarbonate antiporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006820 monoatomic anion transport
GO:0006821 chloride transport
GO:0006873 intracellular monoatomic ion homeostasis
GO:0007596 blood coagulation
GO:0015701 bicarbonate transport
GO:0017121 plasma membrane phospholipid scrambling
GO:0035811 negative regulation of urine volume
GO:0045852 pH elevation
GO:0048821 erythrocyte development
GO:0051453 regulation of intracellular pH
GO:0055085 transmembrane transport
GO:0072659 protein localization to plasma membrane
GO:0098660 inorganic ion transmembrane transport
GO:1902476 chloride transmembrane transport
GO:1904539 negative regulation of glycolytic process through fructose-6-phosphate
Cellular Component
GO:0005886 plasma membrane
GO:0009898 cytoplasmic side of plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030018 Z disc
GO:0030863 cortical cytoskeleton
GO:0070062 extracellular exosome
GO:0072562 blood microparticle
GO:0170014 ankyrin-1 complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8t44, PDBe:8t44, PDBj:8t44
PDBsum8t44
PubMed
UniProtP02730|B3AT_HUMAN Band 3 anion transport protein (Gene Name=SLC4A1)

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