Structure of PDB 5lsg Chain A Binding Site BS01

Receptor Information
>5lsg Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYK
Ligand information
Ligand IDQZQ
InChIInChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyUTRVNRSDMIXTLN-BMTJSWHCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C@@H](C5(C)C)O)C)C)C(=O)O
CACTVS 3.385CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
CACTVS 3.385CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.5CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)C)C)C(=O)O
FormulaC30 H46 O3
NameBetulinic Acid
ChEMBL
DrugBank
ZINC
PDB chain5lsg Chain A 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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PDB5lsg Betulinic acid is a PPAR gamma antagonist that improves glucose uptake, promotes osteogenesis and inhibits adipogenesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I326 Y327 L330 V339 I341 M364 K367 H449 Y473
Binding residue
(residue number reindexed from 1)		F64 C67 Q68 R70 S71 H105 I108 Y109 L112 V121 I123 M146 K149 H231 Y255
Annotation score1
Binding affinityMOAD: Kd=4uM
PDBbind-CN: -logKd/Ki=5.40,Kd=4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lsg, PDBe:5lsg, PDBj:5lsg
PDBsum5lsg
PubMed28720829
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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