Structure of PDB 6z45 Chain A Binding Site BS01

Receptor Information
>6z45 Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDDNECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQRVALKKVLMEN
EKEGFPITALREIKILQLLKHENVVNLIEICRTKCKGSIYLVFDFCEHDL
AGLLSNVLVKFTLSEIKRVMQMLLNGLFYIHRNKILHRDMKAANVLITRD
GVLKLADFGLARAFSLNPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWG
AGCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEK
LELVKGQKRKVKDRLAAYVRDPYALDLIDKLLVLDPAQRIDSEDALEHDF
FWSDPMPSDLKGML
Ligand information
Ligand IDQ6E
InChIInChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
InChIKeyAVIWDYSJSPOOAR-LSDHHAIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C)C
CACTVS 3.385CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
CACTVS 3.385CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4CC(C)(C)Cc34
FormulaC22 H28 Cl N5 O2
Name(1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
ChEMBLCHEMBL4462530
DrugBank
ZINC
PDB chain6z45 Chain A 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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PDB6z45 Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies.
Resolution3.37 Å
Binding residue
(original residue number in PDB)		I25 A46 F103 F105 C106 E107 D109 L156
Binding residue
(residue number reindexed from 1)		I21 A42 F93 F95 C96 E97 D99 L146
Annotation score1
Binding affinityBindingDB: IC50=<4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 N154 D167 T191
Catalytic site (residue number reindexed from 1) D139 K141 N144 D157 T177
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit 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
View graph for
Biological Process
External links
PDB RCSB:6z45, PDBe:6z45, PDBj:6z45
PDBsum6z45
PubMed33306391
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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