Structure of PDB 4n73 Chain A Binding Site BS01

Receptor Information
>4n73 Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLVCPMSKSPYVDPHKSGHEIWEEFSMSFTPAVKEVVEFAKRIPGFRDLS
QHDQVNLLKAGTFEVLMVRFASLFDAKERTVTFLSGKKYSVDDLHSMGAG
DLLNSMFEFSEKLNALQLSDEEMSLFTAVVLVSADRSGIENVNSVEALQE
TLIRALRTLIMKNHPNEASIFTKLLLKLPDLRSLNNMHSEELLAFKVH
Ligand information
Ligand IDCOH
InChIInChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyAQTFKGDWFRRIHR-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Co][N@@]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C
FormulaC34 H32 Co N4 O4
NamePROTOPORPHYRIN IX CONTAINING CO
ChEMBL
DrugBank
ZINC
PDB chain4n73 Chain A Residue 601 [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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PDB4n73 Structure of REV-ERB beta Ligand-binding Domain Bound to a Porphyrin Antagonist.
Resolution1.8662 Å
Binding residue
(original residue number in PDB)		L382 V383 C384 P385 M386 F405 F409 F443 M447 A479 G480 L483 M486 H568 L572 F575
Binding residue
(residue number reindexed from 1)		L2 V3 C4 P5 M6 F25 F29 F63 M67 A99 G100 L103 M106 H188 L192 F195
Annotation score4
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4n73, PDBe:4n73, PDBj:4n73
PDBsum4n73
PubMed24872411
UniProtQ14995|NR1D2_HUMAN Nuclear receptor subfamily 1 group D member 2 (Gene Name=NR1D2)

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