Structure of PDB 4q9s Chain A Binding Site BS01

Receptor Information
>4q9s Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPPALAVAIKTCKNCTSDSVR
EKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRK
YSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDL
PIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGR
IENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEK
AQ
Ligand information
Ligand ID30G
InChIInChI=1S/C10H9N3O2/c14-10-5-13-7-3-1-2-4-8(7)15-6-9(13)11-12-10/h1-4H,5-6H2,(H,12,14)
InChIKeyPNPBXXNNLJGHBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N3CC(=O)NN=C3CO2
CACTVS 3.385O=C1CN2C(=NN1)COc3ccccc23
ACDLabs 12.01O=C3NN=C1N(c2c(OC1)cccc2)C3
FormulaC10 H9 N3 O2
Name3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
ChEMBLCHEMBL1968515
DrugBank
ZINCZINC000019926414
PDB chain4q9s 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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PDB4q9s Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		A452 M499 E500 C502 E506 L553
Binding residue
(residue number reindexed from 1)		A37 M84 E85 C87 E91 L138
Annotation score1
Binding affinityMOAD: ic50=156uM
PDBbind-CN: -logKd/Ki=3.81,IC50=156uM
BindingDB: IC50=156000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D546 A548 R550 N551 D564
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:4q9s, PDBe:4q9s, PDBj:4q9s
PDBsum4q9s
PubMed25000588
UniProtQ05397|FAK1_HUMAN Focal adhesion kinase 1 (Gene Name=PTK2)

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