Structure of PDB 7tya Chain A Binding Site BS03

Receptor Information
>7tya Chain A (length=516) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDPLQQTGQLFGGLVRDIRRRYPYYLSDITDAFSPQVLAAVIFIYFAALS
PAITFGGLLGEKTRNQMGVSELLISTAVQGILFALLGAQPLLVVGFSGPL
LVFEEAFFSFCETNGLEYIVGRVWIGFWLILLVVLVVAFEGSFLVRFISR
YTQEIFSFLISLIFIYETFSKLIKIFQDHPLQKTYNYNVLMVPKPQGPLP
NTALLSLVLMAGTFFFAMMLRKFKNSSYFPGKLRRVIGDFGVPISILIMV
LVDFFIQDTYTQKLSVPDGFKVSNSSARGWVIHPLGLRSEFPIWMMFASA
LPALLVFILIFLESQITTLIVSKPERKMVKGSGFHLDLLLVVGMGGVAAL
FGMPWLSATTVRSVTHANALTVMGKAQIQEVKEQRISGLLVAVLVGLSIL
MEPILSRIPLAVLFGIFLYMGVTSLSGIQLFDRILLLFKPPKYHPDVPYV
KRVKTWRMHLFTGIQIICLAVLWVVKSTPASLALPFVLILTVPLRRVLLP
LIFRNVELQCLDADDA
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7tya Chain A Residue 2205 [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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PDB7tya Substrate binding and inhibition of the anion exchanger 1 transporter.
Resolution3.07 Å
Binding residue
(original residue number in PDB)		V383 V502
Binding residue
(residue number reindexed from 1)		V15 V134
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
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Cellular Component
External links
PDB RCSB:7tya, PDBe:7tya, PDBj:7tya
PDBsum7tya
PubMed37679563
UniProtP02730|B3AT_HUMAN Band 3 anion transport protein (Gene Name=SLC4A1)

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