Structure of PDB 6oqo Chain A Binding Site BS01

Receptor Information
>6oqo Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTGGMPLSTIREV
AVLRHLETFEHPNVVRLFDVCTVKLTLVFEHVDQDLTTYLDKVPEPGVPT
ETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLAVT
LWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKIL
DVIGLPGEEDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLT
FNPAKRISAYSALSHPYFQ
Ligand information
Ligand IDN1J
InChIInChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyKMRYRPPWJDYHAL-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F
ACDLabs 12.01C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
OpenEye OEToolkits 2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F
CACTVS 3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3
CACTVS 3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3
FormulaC25 H31 F N8
NameN-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
ChEMBLCHEMBL4545456
DrugBank
ZINC
PDB chain6oqo Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oqo Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Resolution1.977 Å
Binding residue
(original residue number in PDB)		I19 Y24 A41 V101 Q149 L152 D163
Binding residue
(residue number reindexed from 1)		I9 Y14 A31 V82 Q130 L133 D144
Annotation score1
Binding affinityBindingDB: Ki=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D145 K147 Q149 N150 D163 T182
Catalytic site (residue number reindexed from 1) D126 K128 Q130 N131 D144 T150
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
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Biological Process
External links
PDB RCSB:6oqo, PDBe:6oqo, PDBj:6oqo
PDBsum6oqo
PubMed31307887
UniProtQ00534|CDK6_HUMAN Cyclin-dependent kinase 6 (Gene Name=CDK6)

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