Structure of PDB 6yu1 Chain a Binding Site BS01

Receptor Information
>6yu1 Chain a (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVA
LKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCI
AFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDL
KPENILFVNSEFETLYEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYR
PPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILG
PIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLE
HVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERS
Ligand information
Ligand IDKHC
InChIInChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyOWAWOKKHZNRHGV-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCNCC4
CACTVS 3.385Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13
OpenEye OEToolkits 2.0.7Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@H]3C#N)CCNCC4
CACTVS 3.385Cn1c2c(Cl)c(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
FormulaC17 H16 Cl2 N4 O
Name(4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
ChEMBL
DrugBank
ZINCZINC000073197039
PDB chain6yu1 Chain a Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yu1 DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V170 F236 L238 L239 G240 K241 N242 L290
Binding residue
(residue number reindexed from 1)		V36 F102 L104 L105 G106 K107 N108 L156
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6yu1, PDBe:6yu1, PDBj:6yu1
PDBsum6yu1
PubMed32787076
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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