Structure of PDB 6i5h Chain A Binding Site BS01

Receptor Information
>6i5h Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTRTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGW
SQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKT
RKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQK
MLEYDPAKRITLREALKHPFFDLLK
Ligand information
Ligand IDH3N
InChIInChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3
InChIKeyRDHFKBABHOAOCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cccc(c4)Oc5ccccc5
CACTVS 3.385Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
FormulaC23 H17 N3 O2
Name5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
ChEMBLCHEMBL4751637
DrugBank
ZINC
PDB chain6i5h Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i5h Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		L167 G168 E169 F172 A189 K191 F241 L244 L295 V324
Binding residue
(residue number reindexed from 1)		L22 G23 E24 F27 A44 K46 F96 L99 L150 V168
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 D169 T186
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:6i5h, PDBe:6i5h, PDBj:6i5h
PDBsum6i5h
PubMed30569600
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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