Structure of PDB 1igj Chain D Binding Site BS01

Receptor Information
>1igj Chain D (length=217) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLQQSGPELVKPGASVRMSCKSSGYIFTDFYMNWVRQSHGKSLDYIGYI
SPYSGVTGYNQKFKGKATLTVDKSSSTAYMELRSLTSEDSAVYYCAGSSG
NKWAMDYWGHGASVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGY
FPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITC
NVAHPASSTKVDKKIEP
Ligand information
Ligand IDDGX
InChIInChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKeyLTMHDMANZUZIPE-PUGKRICDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6CC(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O)C4)C)C(O)C5)C)CCC67C
CACTVS 3.370C[CH]1O[CH](C[CH](O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C]67O)C8=CC(=O)OC8)C4
CACTVS 3.370C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4
OpenEye OEToolkits 1.7.2CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
OpenEye OEToolkits 1.7.2C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
FormulaC41 H64 O14
NameDIGOXIN
ChEMBLCHEMBL1751
DrugBankDB00390
ZINCZINC000242548690
PDB chain1igj Chain D Residue 228 [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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PDB1igj 26-10 Fab-digoxin complex: affinity and specificity due to surface complementarity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y33 N35 Y47 Y50 S95 W100 A100A M100B
Binding residue
(residue number reindexed from 1)		Y32 N34 Y46 Y49 S98 W103 A104 M105
Annotation score1
Binding affinityMOAD: Kd=0.1nM
PDBbind-CN: -logKd/Ki=10.00,Kd=0.1nM
External links