Structure of PDB 4q9z Chain A Binding Site BS01

Receptor Information
>4q9z Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIEDFELHKMLGKGSFGKVFLAEFKKTNQFFAIKALKKDVVLMDDDVEC
TMVEKRVLSLAWEHPFLTHMFCTFQTKENLFFVMEYLNGGDLMYHIQSCH
KFDLSRATFYAAEIILGLQFLHSKGIVYRDLKLDNILLDKDGHIKIADFG
MCKENMLGDAKTNEFCGTPDYIAPEILLGQKYNHSVDWWSFGVLLYEMLI
GQSPFHGQDEEELFHSIRMDNPFYPRWLEKEAKDLLVKLFVREPEKRLGV
RGDIRQHPLFREINWEELERKEIDPPFRPKVKSPFDCSNFDKEFLNEKPR
LSFADRALINSMDQNMFRNFSFMNPGMERLISH
Ligand information
Ligand IDPZW
InChIInChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m1/s1
InChIKeyYWULJUISHNTGOC-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc23
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1NC3CNC3)N4C(C(=O)NN=C4CO2)C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1NC3CNC3)N4[C@@H](C(=O)NN=C4CO2)C
CACTVS 3.385C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc23
ACDLabs 12.01O=C4NN=C1N(c3c(OC1)cc(c(NC2CNC2)c3)C)C4C
FormulaC15 H19 N5 O2
Name(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
ChEMBLCHEMBL3356470
DrugBank
ZINCZINC000098209327
PDB chain4q9z Chain A Residue 801 [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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PDB4q9z Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L386 F391 V394 A407 M458 E459 L461 D508 L511 D522 F664
Binding residue
(residue number reindexed from 1)		L12 F17 V20 A33 M84 E85 L87 D134 L137 D148 F290
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,IC50=55nM
BindingDB: IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D504 K506 D508 N509 D522 T542
Catalytic site (residue number reindexed from 1) D130 K132 D134 N135 D148 T168
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4q9z, PDBe:4q9z, PDBj:4q9z
PDBsum4q9z
PubMed25000588
UniProtQ04759|KPCT_HUMAN Protein kinase C theta type (Gene Name=PRKCQ)

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