Structure of PDB 4ra4 Chain A Binding Site BS01

Receptor Information
>4ra4 Chain A (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDV
ECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQ
VGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKIAD
FGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEM
LAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRL
GCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKGQPVLTPPDQLVIA
NIDQSDFEGFSYVNPQFVHP
Ligand information
Ligand ID3KZ
InChIInChI=1S/C24H27FN4O2/c1-14-12-28(3)9-8-16(14)18-10-21-22(11-19(18)17-6-4-5-7-20(17)25)31-13-23-26-27-24(30)15(2)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16+/m1/s1
InChIKeyBLWOBXIQFDYTRF-OAGGEKHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=O)NN=C4COc3cc2c5ccccc5F
ACDLabs 12.01Fc1ccccc1c4cc3OCC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C
OpenEye OEToolkits 1.7.6C[C@@H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)[C@H](N35)C)C
OpenEye OEToolkits 1.7.6CC1CN(CCC1c2cc3c(cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C
CACTVS 3.385C[CH]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4COc3cc2c5ccccc5F
FormulaC24 H27 F N4 O2
Name(1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
ChEMBLCHEMBL3355124
DrugBank
ZINCZINC000217491852
PDB chain4ra4 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ra4 Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		G346 F350 V353 M417 E418 N468 D481
Binding residue
(residue number reindexed from 1)		G15 F19 V22 M86 E87 N137 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D463 K465 N468 D481 T501
Catalytic site (residue number reindexed from 1) D132 K134 N137 D150 T170
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:4ra4, PDBe:4ra4, PDBj:4ra4
PDBsum4ra4
PubMed25254961
UniProtP17252|KPCA_HUMAN Protein kinase C alpha type (Gene Name=PRKCA)

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