Structure of PDB 6h1h Chain A Binding Site BS02

Receptor Information
>6h1h 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 IDFJE
InChIInChI=1S/C14H8ClF2N3O/c15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17/h1-5H,18H2,(H,19,20)
InChIKeyMVKWDNQCWQPTST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1N)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23
FormulaC14 H8 Cl F2 N3 O
Name[3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain6h1h Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h1h Privileged Structures and Polypharmacology within and between Protein Families.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		D43 F45 F53 H56 E103 Q115 W117
Binding residue
(residue number reindexed from 1)		D40 F42 F50 H53 E100 Q112 W114
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.17,IC50=0.67uM
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:6h1h, PDBe:6h1h, PDBj:6h1h
PDBsum6h1h
PubMed30613326
UniProtO00625|PIR_HUMAN Pirin (Gene Name=PIR)

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