Structure of PDB 6n0k Chain A Binding Site BS02

Receptor Information
>6n0k Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKKVTLSVLSREQSEGVGARVRRSIGRPELKNLDPFLLFDEFKGGRPGG
FPDHPHRGFETVSYLLEGGSMAHEDFCGHTGKMNPGDLQWMTAGRGILHA
EMPCSEEPAHGLQLWVNLRSSEKMVEPQYQELKSEEIPKPSKDGVTVAVI
SGEALGIKSKVYTRTPTLYLDFKLDPGAKHSQPIPKGWTSFIYTISGDVY
IGPDDAQQKIEPHHTAVLGEGDSVQVENKDPKRSHFVLIAGEPLREPVIQ
HGPFVMNTNEEISQAILDFRNAKNGFERAKTWKSKIGN
Ligand information
Ligand IDK8M
InChIInChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1
InChIKeyBEDJWRJGMARXLZ-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl
ACDLabs 12.01c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)C2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl
CACTVS 3.385Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
CACTVS 3.385Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
FormulaC24 H19 Cl F3 N3 O2
Name(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6n0k Chain A Residue 302 [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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PDB6n0k Identification of Pirin as a Molecular Target of the CCG-1423/CCG-203971 Series of Antifibrotic and Antimetastatic Compounds
Resolution1.46 Å
Binding residue
(original residue number in PDB)		E18 V24 R26 D43 F45 F53 S65 M73 L114 Q115 W117 Q252 G254
Binding residue
(residue number reindexed from 1)		E16 V22 R24 D41 F43 F51 S63 M71 L112 Q113 W115 Q250 G252
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.07,Kd=8.6uM
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:6n0k, PDBe:6n0k, PDBj:6n0k
PDBsum6n0k
PubMed
UniProtO00625|PIR_HUMAN Pirin (Gene Name=PIR)

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