Structure of PDB 6ft8 Chain A Binding Site BS01

Receptor Information
>6ft8 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 IDE6T
InChIInChI=1S/C16H10N2O2/c19-11-3-1-2-9(6-11)13-8-17-15-12(13)5-4-10-7-18-16(20)14(10)15/h1-8,17,19H
InChIKeyNIESWLNGCVKLAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2c[nH]c3c2ccc4c3C(=O)N=C4
CACTVS 3.385Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34
FormulaC16 H10 N2 O2
Name3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one
ChEMBL
DrugBank
ZINC
PDB chain6ft8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ft8 Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L167 G168 V175 A189 F241 L244 D250 L295
Binding residue
(residue number reindexed from 1)		L22 G23 V30 A44 F96 L99 D105 L150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.36,IC50=0.044uM
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:6ft8, PDBe:6ft8, PDBj:6ft8
PDBsum6ft8
PubMed29723265
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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