Structure of PDB 4s15 Chain B Binding Site BS02

Receptor Information
>4s15 Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREV
MWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRM
CRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTED
EIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILT
KLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPA
Ligand information
Ligand ID4D8
InChIInChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
InChIKeyMYWAIWDQTCHPTH-LJAIZBFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@](C)([C@@H]4CC3)C(O)=O
ACDLabs 12.01O=C(O)C1(C2CCC3=C(C2(CCC1O)C)CCC4(C)C(C(C)CC\C=C(/C)C)CCC34)C
CACTVS 3.385C[CH](CCC=C(C)C)[CH]1CC[CH]2C3=C(CC[C]12C)[C]4(C)CC[CH](O)[C](C)([CH]4CC3)C(O)=O
OpenEye OEToolkits 1.7.6CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C(=O)O)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C
FormulaC29 H46 O3
Name(3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid;
4alpha-carboxy-4beta-methyl-zymosterol
ChEMBL
DrugBank
ZINCZINC000030729894
PDB chain4s15 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s15 Identification of Natural ROR gamma Ligands that Regulate the Development of Lymphoid Cells.
Resolution1.897 Å
Binding residue
(original residue number in PDB)		Q289 Y290 W320 M368 Y380 L394
Binding residue
(residue number reindexed from 1)		Q21 Y22 W52 M100 Y112 L126
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:4s15, PDBe:4s15, PDBj:4s15
PDBsum4s15
PubMed25651181
UniProtP35398|RORA_HUMAN Nuclear receptor ROR-alpha (Gene Name=RORA)

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