Structure of PDB 8gxp Chain A Binding Site BS01

Receptor Information
>8gxp Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGY
QRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAM
EVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLS
ALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTH
RQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSG
GKILHRLLQ
Ligand information
Ligand ID06L
InChIInChI=1S/C30H48O3/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/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyQGJZLNKBHJESQX-FZFNOLFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
OpenEye OEToolkits 2.0.7CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
CACTVS 3.385CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[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)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
FormulaC30 H48 O3
NameBetulinic acid
ChEMBLCHEMBL269277
DrugBankDB12480
ZINCZINC000004097714
PDB chain8gxp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gxp Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		W317 C320 A321 H323 V376 F377 L396 I400 H479 Y502
Binding residue
(residue number reindexed from 1)		W59 C62 A63 H65 V118 F119 L138 I142 H221 Y244
Annotation score1
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:8gxp, PDBe:8gxp, PDBj:8gxp
PDBsum8gxp
PubMed37236000
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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