Structure of PDB 5vja Chain B Binding Site BS01

Receptor Information
>5vja Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMVEDHYEMGEELGSGQFAIVRKCRQKGTGKEYAAKFIKKRRGVSREEIE
REVNILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLAEKESLT
EDEATQFLKQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPRIKLIDF
GIAHKIEAGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLS
GASPFLGETKQETLTNISAVNYDFDEEYFSNTSELAKDFIRRLLVKDPKR
RMTIAQSLEHSWIKAI
Ligand information
Ligand IDDUK
InChIInChI=1S/C14H12ClN5O2S/c1-7(11(16)21)23-14-18-12-10(13(22)19-14)6-17-20(12)9-4-2-3-8(15)5-9/h2-7H,1H3,(H2,16,21)(H,18,19,22)/t7-/m1/s1
InChIKeyNASYEGAVCTZSDO-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
ACDLabs 12.01O=C(N)C(C)SC3=Nc2n(c1cccc(c1)Cl)ncc2C(N3)=O
OpenEye OEToolkits 2.0.6CC(C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
OpenEye OEToolkits 2.0.6C[C@H](C(=O)N)SC1=Nc2c(cnn2c3cccc(c3)Cl)C(=O)N1
CACTVS 3.385C[C@@H](SC1=Nc2n(ncc2C(=O)N1)c3cccc(Cl)c3)C(N)=O
FormulaC14 H12 Cl N5 O2 S
Name(2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide
ChEMBL
DrugBank
ZINCZINC000012789069
PDB chain5vja Chain B Residue 1002 [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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PDB5vja Targeting Pim Kinases and DAPK3 to Control Hypertension.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		L19 V27 K42 V96 I160 D161
Binding residue
(residue number reindexed from 1)		L13 V21 K36 V84 I148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D149 T168
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:5vja, PDBe:5vja, PDBj:5vja
PDBsum5vja
PubMed30033129
UniProtO43293|DAPK3_HUMAN Death-associated protein kinase 3 (Gene Name=DAPK3)

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