Structure of PDB 7ukz Chain C Binding Site BS01

Receptor Information
>7ukz Chain C (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEFQCLNRIETYGVVYRAKDKEIVALKRLKMEKEKEGFPITSLREINTIL
KAQHPNIVTVREIVVGSNMDKIYIVMNYVEHDLKSLMETMKQPFLPGEVK
TLMIQLLRGVKHLHDNWILHRDLKTSNLLLSHAGILKVGDFGLAREYGSP
LKAYTPVVVTLWYRAPELLLGAKEYSTAVDMWSVGCIFGELLTQKPLFPG
KSEIDQINKVFKDLGTPSEKIWPGYSELPAVKKMTFSEHPYRKRFGALLS
DQGFDLMNKFLTYFPGRRISAEDGLKHEYFRETPLPIDPSMFPK
Ligand information
Ligand IDNK3
InChIInChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
InChIKeyXCFRUAOZMVFDPQ-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C@@H](C)CN(C)C)O
OpenEye OEToolkits 2.0.7Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)C(C)CN(C)C)O
CACTVS 3.385C[C@@H](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
CACTVS 3.385C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
ACDLabs 12.01CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
FormulaC23 H24 N2 O2 S
NameOTS964
ChEMBLCHEMBL3672369
DrugBank
ZINCZINC000149881647
PDB chain7ukz Chain C Residue 401 [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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PDB7ukz Crystal structure of the CDK11 kinase domain bound to the small-molecule inhibitor OTS964.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I88 V96 A109 M160 Y162 V163 E164 D166 S210 N211 L213
Binding residue
(residue number reindexed from 1)		I9 V15 A25 M76 Y78 V79 E80 D82 S126 N127 L129
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:7ukz, PDBe:7ukz, PDBj:7ukz
PDBsum7ukz
PubMed36327972
UniProtP21127|CD11B_HUMAN Cyclin-dependent kinase 11B (Gene Name=CDK11B)

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