Structure of PDB 6ilz Chain E Binding Site BS01

Receptor Information
>6ilz Chain E (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLRVIGRGSYAKVLLVRLDRIYAMKVVKKELVNDDEDIDWVQTEKHVFE
QASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQRKLPEEHARF
YSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDYGMCKEGLRPG
DTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMMAGRSPFDEDY
LFQVILEKQIRIPRSLSVKAASVLKSFLNKDPKERLGCHPQTGFADIQGH
PFFRNVDWDMMEQKQVVPPFKPNISGEFGLDNFDSQFEPVQLTPDDDDIV
RKIDQSEFEGFEYINP
Ligand information
Ligand IDAFU
InChIInChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)
InChIKeyYDMJAALVMGFGRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N4CCNCC4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCNCC2)c3cc(c(nc3)N)C(=O)Nc4ccncc4
CACTVS 3.385Nc1ncc(cc1C(=O)Nc2ccncc2)c3cccc(c3)N4CCNCC4
FormulaC21 H22 N6 O
Name2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
ChEMBLCHEMBL4471416
DrugBank
ZINC
PDB chain6ilz Chain E 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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PDB6ilz Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.
Resolution3.261 Å
Binding residue
(original residue number in PDB)		I260 V268 E333 Y334 V335 L385 T395 D396
Binding residue
(residue number reindexed from 1)		I6 V14 E76 Y77 V78 L128 T138 D139
Annotation score1
Binding affinityBindingDB: IC50=340nM
Enzymatic activity
Catalytic site (original residue number in PDB) D378 K380 N383 D396 T416
Catalytic site (residue number reindexed from 1) D121 K123 N126 D139 T159
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007163 establishment or maintenance of cell polarity

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ilz, PDBe:6ilz, PDBj:6ilz
PDBsum6ilz
PubMed30891133
UniProtP41743|KPCI_HUMAN Protein kinase C iota type (Gene Name=PRKCI)

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