Structure of PDB 3raw Chain B Binding Site BS01

Receptor Information
>3raw Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVAL
KIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIA
FELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLK
PENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTIV
ATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVM
MEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYM
LQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSFHT
Ligand information
Ligand ID3RA
InChIInChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)
InChIKeyZDINVWCJHPMIKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OCO4
CACTVS 3.370O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
ACDLabs 12.01O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4
FormulaC17 H13 N3 O3
Name5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one
ChEMBLCHEMBL1738733
DrugBank
ZINCZINC000103526435
PDB chain3raw Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3raw Crystal Structure of human CDC-like kinase 3 isoform with a benzo-dioxol ligand
Resolution2.09 Å
Binding residue
(original residue number in PDB)		E164 F167 A184 K186 F236 L239 E287 L290 D320
Binding residue
(residue number reindexed from 1)		E29 F32 A49 K51 F101 L104 E152 L155 D185
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D283 K285 N288 D320 T337
Catalytic site (residue number reindexed from 1) D148 K150 N153 D185 T202
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:3raw, PDBe:3raw, PDBj:3raw
PDBsum3raw
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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