Structure of PDB 3iw4 Chain C Binding Site BS01

Receptor Information
>3iw4 Chain C (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDD
DVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHI
QQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKI
ADFGMCKEHMMDGVTTREFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLY
EMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAK
RLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVFDKFFTRGQPV
LTPPDQLVIANIDQSDFEGFSYVNPQFVHPILQS
Ligand information
Ligand IDLW4
InChIInChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
InChIKeyOAVGBZOFDPFGPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
ACDLabs 11.02O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6
CACTVS 3.352CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
FormulaC25 H22 N6 O2
Name3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
ChEMBLCHEMBL565612
DrugBankDB12369
ZINCZINC000003973984
PDB chain3iw4 Chain C Residue 901 [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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PDB3iw4 Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L345 G346 F350 V353 A366 T401 E418 Y419 V420 D467 M470 A480 D481
Binding residue
(residue number reindexed from 1)		L16 G17 F21 V24 A37 T72 E89 Y90 V91 D138 M141 A151 D152
Annotation score1
Binding affinityBindingDB: IC50=2.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D463 K465 N468 D481 T501
Catalytic site (residue number reindexed from 1) D134 K136 N139 D152 T172
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:0004697 diacylglycerol-dependent serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3iw4, PDBe:3iw4, PDBj:3iw4
PDBsum3iw4
PubMed19827831
UniProtP17252|KPCA_HUMAN Protein kinase C alpha type (Gene Name=PRKCA)

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