Structure of PDB 1e1x Chain A Binding Site BS01
Receptor Information
>1e1x Chain A (length=290) Species:
9606
(Homo sapiens) [
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MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKEL
NHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYL
FQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRT
YTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSE
IDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDED
GRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
Ligand information
Ligand ID
NW1
InChI
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKey
DGWXOLHKVGDQLN-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=Nc2c(OCC1CCCCC1)nc(nc2N)N
CACTVS 3.341
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
OpenEye OEToolkits 1.5.0
C1CCC(CC1)COc2c(c(nc(n2)N)N)N=O
Formula
C11 H17 N5 O2
Name
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
ChEMBL
CHEMBL303958
DrugBank
DB08312
ZINC
ZINC000003814479
PDB chain
1e1x Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
1e1x
Identification of Novel Purine and Pyrimidine Cyclin-Dependent Kinase Inhibitors with Distinct Molecular Interactions and Tumor Cell Growth Inhibition Profiles.
Resolution
1.85 Å
Binding residue
(original residue number in PDB)
K33 E81 F82 L83 L134
Binding residue
(residue number reindexed from 1)
K33 E73 F74 L75 L126
Annotation score
1
Binding affinity
MOAD
: Ki=1.3uM
PDBbind-CN
: -logKd/Ki=5.89,Ki=1.3uM
BindingDB: IC50=2200nM,Ki=1300nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D127 K129 Q131 N132 D145 T158 T165
Catalytic site (residue number reindexed from 1)
D119 K121 Q123 N124 D137 T150 T157
Enzyme Commision number
2.7.11.22
: cyclin-dependent kinase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004672
protein kinase activity
GO:0004674
protein serine/threonine kinase activity
GO:0004693
cyclin-dependent protein serine/threonine kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016301
kinase activity
GO:0019904
protein domain specific binding
GO:0030332
cyclin binding
GO:0035173
histone kinase activity
GO:0046872
metal ion binding
GO:0097472
cyclin-dependent protein kinase activity
GO:0106310
protein serine kinase activity
Biological Process
GO:0000082
G1/S transition of mitotic cell cycle
GO:0000086
G2/M transition of mitotic cell cycle
GO:0000122
negative regulation of transcription by RNA polymerase II
GO:0006260
DNA replication
GO:0006281
DNA repair
GO:0006338
chromatin remodeling
GO:0006351
DNA-templated transcription
GO:0006468
protein phosphorylation
GO:0006813
potassium ion transport
GO:0007099
centriole replication
GO:0007165
signal transduction
GO:0007265
Ras protein signal transduction
GO:0007346
regulation of mitotic cell cycle
GO:0008284
positive regulation of cell population proliferation
GO:0010389
regulation of G2/M transition of mitotic cell cycle
GO:0010468
regulation of gene expression
GO:0016310
phosphorylation
GO:0018105
peptidyl-serine phosphorylation
GO:0031453
positive regulation of heterochromatin formation
GO:0031571
mitotic G1 DNA damage checkpoint signaling
GO:0032298
positive regulation of DNA-templated DNA replication initiation
GO:0043247
telomere maintenance in response to DNA damage
GO:0043687
post-translational protein modification
GO:0045740
positive regulation of DNA replication
GO:0045893
positive regulation of DNA-templated transcription
GO:0051298
centrosome duplication
GO:0051301
cell division
GO:0051321
meiotic cell cycle
GO:0071732
cellular response to nitric oxide
GO:0090398
cellular senescence
GO:1905784
regulation of anaphase-promoting complex-dependent catabolic process
Cellular Component
GO:0000307
cyclin-dependent protein kinase holoenzyme complex
GO:0000781
chromosome, telomeric region
GO:0000793
condensed chromosome
GO:0000805
X chromosome
GO:0000806
Y chromosome
GO:0001673
male germ cell nucleus
GO:0005634
nucleus
GO:0005635
nuclear envelope
GO:0005654
nucleoplasm
GO:0005667
transcription regulator complex
GO:0005737
cytoplasm
GO:0005768
endosome
GO:0005813
centrosome
GO:0005829
cytosol
GO:0005856
cytoskeleton
GO:0015030
Cajal body
GO:0097123
cyclin A1-CDK2 complex
GO:0097124
cyclin A2-CDK2 complex
GO:0097134
cyclin E1-CDK2 complex
GO:0097135
cyclin E2-CDK2 complex
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Cellular Component
External links
PDB
RCSB:1e1x
,
PDBe:1e1x
,
PDBj:1e1x
PDBsum
1e1x
PubMed
10956187
UniProt
P24941
|CDK2_HUMAN Cyclin-dependent kinase 2 (Gene Name=CDK2)
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