Structure of PDB 8csx Chain Q Binding Site BS01

Receptor Information
>8csx Chain Q (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRFTFPLMAIVLEIAMIVLFGLFVEYIFFELYPLFQDVHVMIFVGFGFLM
TFLKKYGFSSVGINLLVAALGLQWGTIVQGILQSQGQKFNIGIKNMINAD
FSAATVLISFGAVLGKTSPTQMLIMTILEIVFFAHNEYLVSEIFKASDIG
ASMTIHAFGAYFGLAVAGILYRSGLRKGHENEESAYYSDLFAMIGTLFLW
MFWPSFNSAIAEPGDKQCRAIVNTYFSLAACVLTAFAFSSLVEHRGKLNM
VHIQNATLAGGVAVGTCADMAIHPFGSMIIGSIAGMVSVLGYKFLTPLFT
TKLRIHDTCGVHNLHGLPGVVGGLAGIVAVAMGASNTSMAMQAAALGSSI
GTAVVGGLMTGLILKLPLWGQPSDQNCYDDSVYWKVPKTR
Ligand information
Ligand IDAJP
InChIInChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
InChIKeyUVYVLBIGDKGWPX-KUAJCENISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
FormulaC56 H92 O29
NameDigitonin
ChEMBL
DrugBank
ZINC
PDB chain8csx Chain Q Residue 501 [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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PDB8csx Architecture of the human erythrocyte ankyrin-1 complex.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I291 F294 V340 L343 A344 V347
Binding residue
(residue number reindexed from 1)		I272 F275 V321 L324 A325 V328
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008519 ammonium channel activity
GO:0015200 methylammonium transmembrane transporter activity
GO:0022840 leak channel activity
GO:0030506 ankyrin binding
GO:0035379 carbon dioxide transmembrane transporter activity
Biological Process
GO:0006873 intracellular monoatomic ion homeostasis
GO:0015670 carbon dioxide transport
GO:0015701 bicarbonate transport
GO:0035378 carbon dioxide transmembrane transport
GO:0048821 erythrocyte development
GO:0060586 multicellular organismal-level iron ion homeostasis
GO:0072488 ammonium transmembrane transport
GO:0072489 methylammonium transmembrane transport
GO:0097272 ammonium homeostasis
GO:0098662 inorganic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0170014 ankyrin-1 complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8csx, PDBe:8csx, PDBj:8csx
PDBsum8csx
PubMed35835865
UniProtQ02094|RHAG_HUMAN Ammonium transporter Rh type A (Gene Name=RHAG)

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