Structure of PDB 3l0l Chain B Binding Site BS03

Receptor Information
>3l0l Chain B (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQ
RKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAME
VVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSA
LHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHR
QSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
Ligand information
Ligand IDHC3
InChIInChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyINBGSXNNRGWLJU-ZHHJOTBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
OpenEye OEToolkits 1.5.0CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
FormulaC27 H46 O2
Name25-HYDROXYCHOLESTEROL;
(3BETA)-CHOLEST-5-ENE-3,25-DIOL
ChEMBLCHEMBL169046
DrugBankDB04705
ZINCZINC000005751264
PDB chain3l0l Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l0l Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		Q286 W317 C320 H323 M365 F388 I397 H479
Binding residue
(residue number reindexed from 1)		Q27 W58 C61 H64 M106 F129 I138 H220
Annotation score1
Binding affinityBindingDB: EC50=20nM
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:3l0l, PDBe:3l0l, PDBj:3l0l
PDBsum3l0l
PubMed20203100
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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