Structure of PDB 8t6v Chain B Binding Site BS01

Receptor Information
>8t6v 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 ID4DS
InChIInChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
InChIKeyYSCNMFDFYJUPEF-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S
CACTVS 3.385O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
ACDLabs 12.01O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S
CACTVS 3.385O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
FormulaC16 H10 N2 O6 S4
Name4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
ChEMBLCHEMBL1162148
DrugBank
ZINCZINC000006844860
PDB chain8t6v Chain B Residue 2302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8t6v Substrate binding and inhibition of the anion exchanger 1 transporter.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		T422 G466 P467 I528 I531 F532 E535 K539 K851 L859
Binding residue
(residue number reindexed from 1)		T54 G98 P99 I160 I163 F164 E167 K171 K476 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:8t6v, PDBe:8t6v, PDBj:8t6v
PDBsum8t6v
PubMed37679563
UniProtP02730|B3AT_HUMAN Band 3 anion transport protein (Gene Name=SLC4A1)

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