Structure of PDB 6i5i Chain A Binding Site BS01

Receptor Information
>6i5i Chain A (length=335) 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
GPLPKHMIQKTRKRKYFRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHE
RLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKS
Ligand information
Ligand IDH3E
InChIInChI=1S/C21H17N5O/c1-25-12-17(10-22-25)19-7-8-20-21(24-19)18(14-27-20)16-9-23-26(13-16)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3
InChIKeyIAJZCWZPVNGTMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(n2)c(co3)c4cnn(c4)Cc5ccccc5
CACTVS 3.385Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2
FormulaC21 H17 N5 O
Name5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
ChEMBL
DrugBank
ZINC
PDB chain6i5i Chain A Residue 501 [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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PDB6i5i Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L167 G168 F172 V175 A189 K191 F241 L244 E292 L295 V324
Binding residue
(residue number reindexed from 1)		L22 G23 F27 V30 A44 K46 F96 L99 E147 L150 V179
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
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:6i5i, PDBe:6i5i, PDBj:6i5i
PDBsum6i5i
PubMed30569600
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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