Structure of PDB 5j1w Chain A Binding Site BS01

Receptor Information
>5j1w Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHY
RAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERIL
GPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDV
EHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKS
Ligand information
Ligand ID6FB
InChIInChI=1S/C11H8N4/c12-11-14-6-9-3-8-5-13-2-1-7(8)4-10(9)15-11/h1-6H,(H2,12,14,15)
InChIKeyHTMYPIWEXZOFDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c1cnc(N)nc1cc3c2cncc3
CACTVS 3.385Nc1ncc2cc3cnccc3cc2n1
OpenEye OEToolkits 2.0.4c1cncc2c1cc3c(c2)cnc(n3)N
FormulaC11 H8 N4
Namepyrido[3,4-g]quinazolin-2-amine
ChEMBLCHEMBL3823505
DrugBank
ZINCZINC000584904716
PDB chain5j1w Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j1w Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		V175 A189 K191 F241 L244 L295
Binding residue
(residue number reindexed from 1)		V30 A44 K46 F96 L99 L150
Annotation score1
Binding affinityMOAD: ic50=0.19uM
PDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
BindingDB: IC50=190nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D143 K145 N148 D180 T197
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5j1w, PDBe:5j1w, PDBj:5j1w
PDBsum5j1w
PubMed27128181
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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