Structure of PDB 6eu9 Chain B Binding Site BS01

Receptor Information
>6eu9 Chain B (length=227) Species: 6359 (Platynereis dumerilii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTEDEEEMVEKILKAHEETFPYLTDDDKYRLTQILWERVSELSTKAIAN
VVDFGKQVPVFTQLSTNDQITLLKAACLEIIILRLASRYDDKEDTMSFSN
GLTLTQQQLEVGGFGTLTPTIFKFARSLVELSVDTAEYAMLSLICLISGD
RSGLEHPEKVEQKQEPILETLKHYVRKRRPDSPHSFAKLLLKLTDLRSLS
VKGAERVLQLRMEMPGELPPLILEMLD
Ligand information
Ligand IDREA
InChIInChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKeySHGAZHPCJJPHSC-YCNIQYBTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
CACTVS 3.385CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
ACDLabs 12.01C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C
FormulaC20 H28 O2
NameRETINOIC ACID
ChEMBLCHEMBL38
DrugBankDB00755
ZINCZINC000012358651
PDB chain6eu9 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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PDB6eu9 The ancestral retinoic acid receptor was a low-affinity sensor triggering neuronal differentiation.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		V356 F414 G428 F430
Binding residue
(residue number reindexed from 1)		V40 F98 G112 F114
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000978 RNA polymerase II cis-regulatory region sequence-specific DNA binding
GO:0000981 DNA-binding transcription factor activity, RNA polymerase II-specific
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0035259 nuclear glucocorticoid receptor binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006357 regulation of transcription by RNA polymerase II
GO:0048384 retinoic acid receptor signaling pathway
GO:0071376 cellular response to corticotropin-releasing hormone stimulus
Cellular Component
GO:0005634 nucleus
GO:0005667 transcription regulator complex

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Biological Process
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Cellular Component
External links
PDB RCSB:6eu9, PDBe:6eu9, PDBj:6eu9
PDBsum6eu9
PubMed29492455
UniProtA0A384E144

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