Structure of PDB 6oql Chain A Binding Site BS01

Receptor Information
>6oql Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVPLSTIREVAVLRH
LETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDM
MFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLAVTLWYRAP
EVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLP
GEEDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKR
ISAYSALSHPYFQ
Ligand information
Ligand IDN1A
InChIInChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
InChIKeyUHCMUGYUWQCODZ-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F
CACTVS 3.385C[C@@H]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
OpenEye OEToolkits 2.0.7C[C@@H]1CCCCn2c1c(cn2)c3c(cnc(n3)Nc4ccc(cn4)N5CCN(CC5)C)F
ACDLabs 12.01C5Cn1c(c(cn1)c2c(F)cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)C(C)CC5
CACTVS 3.385C[CH]1CCCCn2ncc(c3nc(Nc4ccc(cn4)N5CCN(C)CC5)ncc3F)c12
FormulaC23 H29 F N8
Name5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
ChEMBLCHEMBL4440980
DrugBank
ZINC
PDB chain6oql Chain A Residue 4000 [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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PDB6oql Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Resolution2.707 Å
Binding residue
(original residue number in PDB)		I19 Y24 V27 A41 K43 H100 V101 T107 Q149 L152
Binding residue
(residue number reindexed from 1)		I9 Y14 V17 A31 K33 H75 V76 T82 Q124 L127
Annotation score1
Binding affinityBindingDB: Ki=4.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D145 K147 Q149 N150 D163 T182
Catalytic site (residue number reindexed from 1) D120 K122 Q124 N125 D138 T144
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0042127 regulation of cell population proliferation
GO:0043697 cell dedifferentiation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6oql, PDBe:6oql, PDBj:6oql
PDBsum6oql
PubMed31307887
UniProtQ00534|CDK6_HUMAN Cyclin-dependent kinase 6 (Gene Name=CDK6)

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