Structure of PDB 5jct Chain A Binding Site BS02

Receptor Information
>5jct Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGGF
PDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHAE
MPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVIS
GEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVYI
GPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQH
GPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN
Ligand information
Ligand ID6JQ
InChIInChI=1S/C33H34N4O4/c1-22-6-10-27(35-32(38)25-9-13-30-31(20-25)41-18-17-40-30)21-29(22)36-33(39)24-8-12-28-23(19-24)7-11-26(34-28)5-4-16-37-14-2-3-15-37/h6-13,19-21H,2-5,14-18H2,1H3,(H,35,38)(H,36,39)
InChIKeyVJPIHBNUZAVUAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC(=O)c5ccc6c(c5)OCCO6
ACDLabs 12.01c3(c(cc(NC(c2cc1c(OCCO1)cc2)=O)cc3)NC(=O)c6ccc4c(ccc(n4)CCCN5CCCC5)c6)C
CACTVS 3.385Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)ccc5c4
FormulaC33 H34 N4 O4
NameN-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904879
PDB chain5jct Chain A Residue 305 [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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PDB5jct Discovery of a Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand from a Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		E18 G19 R26 L41 D43 F45 F53 P54 H56 S65 G113 L114 Q115 W117
Binding residue
(residue number reindexed from 1)		E15 G16 R23 L38 D40 F42 F50 P51 H53 S62 G110 L111 Q112 W114
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.24: quercetin 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0003712 transcription coregulator activity
GO:0005515 protein binding
GO:0008127 quercetin 2,3-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006366 transcription by RNA polymerase II
GO:0007586 digestion
GO:0030099 myeloid cell differentiation
GO:0030224 monocyte differentiation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016604 nuclear body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jct, PDBe:5jct, PDBj:5jct
PDBsum5jct
PubMed28004573
UniProtO00625|PIR_HUMAN Pirin (Gene Name=PIR)

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