Structure of PDB 4eop Chain C Binding Site BS01
Receptor Information
>4eop Chain C (length=297) Species:
9606
(Homo sapiens) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAI
REISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGI
PLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPENLLINTEGAIKLADFGLA
RAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTR
RALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFS
KVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
Ligand information
Ligand ID
1RO
InChI
InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+
InChIKey
XOLMRFUGOINFDQ-MHWRWJLKSA-N
SMILES
Software
SMILES
CACTVS 3.370
O=C\1N=C(NCc2sccc2)SC\1=C/c3ccc4ncccc4c3
OpenEye OEToolkits 1.7.6
c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
OpenEye OEToolkits 1.7.6
c1cc2cc(ccc2nc1)/C=C/3\C(=O)N=C(S3)NCc4cccs4
ACDLabs 12.01
O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
CACTVS 3.370
O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
Formula
C18 H13 N3 O S2
Name
(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
ChEMBL
CHEMBL261644
DrugBank
ZINC
ZINC000029055954
PDB chain
4eop Chain C Residue 301 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
4eop
An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity.
Resolution
1.99 Å
Binding residue
(original residue number in PDB)
I10 G11 E12 G13 V18 A31 K33 E81 F82 L83 E131 L134 D145
Binding residue
(residue number reindexed from 1)
I11 G12 E13 G14 V19 A32 K34 E82 F83 L84 E132 L135 D146
Annotation score
1
Binding affinity
BindingDB: IC50=253nM,Ki=340nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D127 K129 E131 N132 D145 T158 T165
Catalytic site (residue number reindexed from 1)
D128 K130 E132 N133 D146 T159 T166
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
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:4eop
,
PDBe:4eop
,
PDBj:4eop
PDBsum
4eop
PubMed
22921070
UniProt
P24941
|CDK2_HUMAN Cyclin-dependent kinase 2 (Gene Name=CDK2)
[
Back to BioLiP
]