Structure of PDB 8t6u Chain B Binding Site BS02

Receptor Information
>8t6u Chain B (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 IDH9F
InChIInChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
InChIKeyIZEKFCXSFNUWAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
OpenEye OEToolkits 2.0.7C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO
FormulaC24 H40 N8 O4
Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
ChEMBLCHEMBL932
DrugBankDB00975
ZINCZINC000000643046
PDB chain8t6u Chain B Residue 2203 [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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PDB8t6u Substrate binding and inhibition of the anion exchanger 1 transporter.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		P419 T422 F423 G466 P467 V470 I528 I531 F532 E535 F792 S856 L859
Binding residue
(residue number reindexed from 1)		P51 T54 F55 G98 P99 V102 I160 I163 F164 E167 F417 S481 L484
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005452 solute:inorganic anion antiporter activity
Biological Process
GO:0006820 monoatomic anion transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8t6u, PDBe:8t6u, PDBj:8t6u
PDBsum8t6u
PubMed37679563
UniProtP02730|B3AT_HUMAN Band 3 anion transport protein (Gene Name=SLC4A1)

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