Structure of PDB 6ft9 Chain A Binding Site BS01

Receptor Information
>6ft9 Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNV
DRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGL
STYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILF
VQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYR
APEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILG
PLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVE
HERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand IDE6W
InChIInChI=1S/C16H9BrN2O/c17-15-12(9-4-2-1-3-5-9)11-7-6-10-8-18-16(20)13(10)14(11)19-15/h1-8,19H
InChIKeyVKVBXHZFKDKMDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c3ccc4c(c3[nH]c2Br)C(=O)N=C4
CACTVS 3.385Brc1[nH]c2c(ccc3C=NC(=O)c23)c1c4ccccc4
FormulaC16 H9 Br N2 O
Name2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
ChEMBL
DrugBank
ZINC
PDB chain6ft9 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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PDB6ft9 Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L167 G168 V175 A189 F241 E242 L244 E292 L295
Binding residue
(residue number reindexed from 1)		L21 G22 V29 A43 F95 E96 L98 E146 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D142 K144 N147 D179 T196
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:6ft9, PDBe:6ft9, PDBj:6ft9
PDBsum6ft9
PubMed29723265
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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