Structure of PDB 6h1i Chain A Binding Site BS02

Receptor Information
>6h1i 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 IDFJH
InChIInChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRZQWMJAOUJLEAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc5c(c4)OCCO5
CACTVS 3.385Cc1ccc2cc(ccc2n1)C(=O)Nc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C
FormulaC27 H23 N3 O4
Name~{N}-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonylamino)-2-methyl-phenyl]-2-methyl-quinoline-6-carboxamide
ChEMBLCHEMBL4070633
DrugBank
ZINC
PDB chain6h1i 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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PDB6h1i Privileged Structures and Polypharmacology within and between Protein Families.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		E18 R26 L41 D43 F45 F53 P54 H56 S65 G113 Q115 W117
Binding residue
(residue number reindexed from 1)		E15 R23 L38 D40 F42 F50 P51 H53 S62 G110 Q112 W114
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.36,IC50=0.044uM
BindingDB: IC50=44nM,Kd=38nM
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:6h1i, PDBe:6h1i, PDBj:6h1i
PDBsum6h1i
PubMed30613326
UniProtO00625|PIR_HUMAN Pirin (Gene Name=PIR)

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