Structure of PDB 9ez3 Chain A Binding Site BS01

Receptor Information
>9ez3 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVAL
KIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIA
FELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLK
PENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGIVATRHYRPPEVI
LELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSH
MIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLF
DLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERS
Ligand information
Ligand IDA1H74
InChIInChI=1S/C33H33N9O2/c1-33(2,3)27-18-28(42(40-27)24-9-10-26-22(17-24)7-5-11-34-26)39-32(43)38-23-8-4-6-21(16-23)25-19-35-30-29(25)31(37-20-36-30)41-12-14-44-15-13-41/h4-11,16-20H,12-15H2,1-3H3,(H,35,36,37)(H2,38,39,43)
InChIKeyVZYRIZGYTGKYQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4ncnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7
FormulaC33 H33 N9 O2
Name1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea
ChEMBL
DrugBank
ZINC
PDB chain9ez3 Chain A Residue 502 [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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PDB9ez3 Crystal structure of human CLK3 bound to RN129
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E201 V220 F236 E237 L238 L239 L290 V318 A319 D320 F321
Binding residue
(residue number reindexed from 1)		E66 V85 F101 E102 L103 L104 L155 V183 A184 D185 F186
Annotation score1
External links
PDB RCSB:9ez3, PDBe:9ez3, PDBj:9ez3
PDBsum9ez3
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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