Structure of PDB 1s0x Chain A Binding Site BS01

Receptor Information
>1s0x Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHLEVLFQGPAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIEN
YQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGS
LEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSL
CSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKN
HREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKEL
F
Ligand information
Ligand IDC3S
InChIInChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyBHYOQNUELFTYRT-DPAQBDIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
FormulaC27 H46 O4 S
NameCHOLEST-5-EN-3-YL HYDROGEN SULFATE;
CHOLESTEROL-SULFATE
ChEMBLCHEMBL1231592
DrugBankDB01990
ZINCZINC000012494196
PDB chain1s0x Chain A Residue 1001 [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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PDB1s0x Crystal structure of the human RORalpha Ligand binding domain in complex with cholesterol sulfate at 2.2 A
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q289 Y290 W320 M368 R370
Binding residue
(residue number reindexed from 1)		Q29 Y30 W60 M108 R110
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:1s0x, PDBe:1s0x, PDBj:1s0x
PDBsum1s0x
PubMed14722075
UniProtP35398|RORA_HUMAN Nuclear receptor ROR-alpha (Gene Name=RORA)

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