Structure of PDB 2j90 Chain B Binding Site BS01

Receptor Information
>2j90 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HYEMGEELGSGQFAIVRKCRQKEYAAKFIKKRRLSSSRRGVSREEIEREV
NILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLAEKSLTEDEA
TQFLKQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPRIKLIDFGIAH
KIEAGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASP
FLGETKQETLTNISAVNYDFDEEYFSNTSELAKDFIRRLLVKDPKRRMTI
AQSLEHSWIKAIRR
Ligand information
Ligand IDIZA
InChIInChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKeyVNDWQCSOSCCWIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
FormulaC18 H16 F N3 O
Name2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
ChEMBLCHEMBL21156
DrugBankDB04716
ZINCZINC000012504479
PDB chain2j90 Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j90 Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L19 V27 A40 L93 E94 L95 V96 M146 I160 D161
Binding residue
(residue number reindexed from 1)		L8 V16 A25 L78 E79 L80 V81 M130 I144 D145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D123 K125 E127 N128 D145 T164
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:2j90, PDBe:2j90, PDBj:2j90
PDBsum2j90
PubMed18239682
UniProtO43293|DAPK3_HUMAN Death-associated protein kinase 3 (Gene Name=DAPK3)

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