Structure of PDB 8gyo Chain D Binding Site BS01

Receptor Information
>8gyo Chain D (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAQLATEYVFSDFLLKEPRLELAVDKMVTCIAVGLPLLLISLAFAQEIS
IGTQISCFSPSSFSWRQAAFVDSYCWAAVQQKNSLQSESGNLPLWLHKFF
PYILLLFAILLYLPPLFWRFAAAPHICSDLKFIMEELDKVYNRAIKAAKS
ARDLDMFKYPIVEQYLKTKKNSNNLIIKYISCRLLTLIIILLACIYLGYY
FSLSSLSDEFVCSIKSGILRNDSTVPDQFQCKLIAVGIFQLLSVINLVVY
VLLAPVVVYTLFVPFRQKTDVLKVYEILPTFDVLHFKSEGYNDLSLYNLF
LEENISEVKSYKCLKVLENIKSSGQGIDPMLLLTNLGMIKMD
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 chain8gyo Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8gyo Inner channel lipids regulated gating mechanism of human pannexins.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		E9 F12 S13 L16 L48
Binding residue
(residue number reindexed from 1)		E8 F11 S12 L15 L39
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0003779 actin binding
GO:0005102 signaling receptor binding
GO:0005198 structural molecule activity
GO:0005243 gap junction channel activity
GO:0005253 monoatomic anion channel activity
GO:0005262 calcium channel activity
GO:0005347 ATP transmembrane transporter activity
GO:0005515 protein binding
GO:0015267 channel activity
GO:0022829 wide pore channel activity
GO:0022840 leak channel activity
GO:0044325 transmembrane transporter binding
GO:0044877 protein-containing complex binding
GO:0051015 actin filament binding
GO:0055077 gap junction hemi-channel activity
GO:0097110 scaffold protein binding
Biological Process
GO:0002931 response to ischemia
GO:0006812 monoatomic cation transport
GO:0006816 calcium ion transport
GO:0007267 cell-cell signaling
GO:0015867 ATP transport
GO:0030154 cell differentiation
GO:0032730 positive regulation of interleukin-1 alpha production
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032732 positive regulation of interleukin-1 production
GO:0033198 response to ATP
GO:0048477 oogenesis
GO:0060907 positive regulation of macrophage cytokine production
GO:0070588 calcium ion transmembrane transport
GO:0098656 monoatomic anion transmembrane transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0005921 gap junction
GO:0016020 membrane
GO:0032059 bleb
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gyo, PDBe:8gyo, PDBj:8gyo
PDBsum8gyo
PubMed
UniProtQ96RD7|PANX1_HUMAN Pannexin-1 (Gene Name=PANX1)

[Back to BioLiP]