Structure of PDB 6ft7 Chain A Binding Site BS01

Receptor Information
>6ft7 Chain A (length=356) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHAR
GKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNF
HGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQ
LTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDH
EHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHE
NREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENC
KPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPE
ERSFHT
Ligand information
Ligand IDE6Q
InChIInChI=1S/C16H10N2O/c19-16-14-11(8-18-16)6-7-12-13(9-17-15(12)14)10-4-2-1-3-5-10/h1-9,17H
InChIKeyYJGNZVVUIPDSRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2c[nH]c3c2ccc4c3C(=O)N=C4
CACTVS 3.385O=C1N=Cc2ccc3c([nH]cc3c4ccccc4)c12
FormulaC16 H10 N2 O
Name3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one
ChEMBL
DrugBank
ZINC
PDB chain6ft7 Chain A Residue 511 [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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PDB6ft7 Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		G163 E164 V170 A184 F236 L239 L290
Binding residue
(residue number reindexed from 1)		G35 E36 V42 A56 F108 L111 L162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50>10uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6ft7, PDBe:6ft7, PDBj:6ft7
PDBsum6ft7
PubMed29723265
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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