Structure of PDB 6yu1 Chain c Binding Site BS01

Receptor Information
>6yu1 Chain c (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQSSKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECL
DHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSD
WFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFL
HENQLTHTDLKPENILFVNSEFETLEEKSVKNTSIRVADFGSATFDHEHH
TTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENRE
HLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPL
KSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERS
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 c Residue 519 [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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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)		L162 K186 F236 L238 L239 G240 K241 N242 L290
Binding residue
(residue number reindexed from 1)		L38 K62 F112 L114 L115 G116 K117 N118 L166
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
View graph for
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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