Structure of PDB 4s14 Chain A Binding Site BS02

Receptor Information
>4s14 Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKS
MWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVL
VRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHF
SEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSI
LAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
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 chain4s14 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s14 Identification of Natural ROR gamma Ligands that Regulate the Development of Lymphoid Cells.
Resolution3.542 Å
Binding residue
(original residue number in PDB)		Q286 W317 C320 M365
Binding residue
(residue number reindexed from 1)		Q24 W55 C58 M103
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:4s14, PDBe:4s14, PDBj:4s14
PDBsum4s14
PubMed25651181
UniProtP51449|RORG_HUMAN Nuclear receptor ROR-gamma (Gene Name=RORC)

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