Structure of PDB 7ty6 Chain A Binding Site BS03

Receptor Information
>7ty6 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 chain7ty6 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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PDB7ty6 Substrate binding and inhibition of the anion exchanger 1 transporter.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		W831 H834 G838 I841 I842
Binding residue
(residue number reindexed from 1)		W456 H459 G463 I466 I467
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:7ty6, PDBe:7ty6, PDBj:7ty6
PDBsum7ty6
PubMed37679563
UniProtP02730|B3AT_HUMAN Band 3 anion transport protein (Gene Name=SLC4A1)

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