Structure of PDB 6i5k Chain A Binding Site BS01

Receptor Information
>6i5k Chain A (length=337) 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
EHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand IDH3H
InChIInChI=1S/C20H19N3O2/c1-13(2)25-16-6-4-5-14(9-16)17-12-24-19-8-7-18(22-20(17)19)15-10-21-23(3)11-15/h4-13H,1-3H3
InChIKeyQSJHQGFGDSZWSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.6CC(C)Oc1cccc(c1)c2coc3c2nc(cc3)c4cnn(c4)C
FormulaC20 H19 N3 O2
Name5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain6i5k Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i5k Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L167 G168 A189 K191 F241 L244 L295
Binding residue
(residue number reindexed from 1)		L22 G23 A44 K46 F96 L99 L150
Annotation score1
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:6i5k, PDBe:6i5k, PDBj:6i5k
PDBsum6i5k
PubMed30569600
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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