Structure of PDB 7ug1 Chain A Binding Site BS02

Receptor Information
>7ug1 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEFMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREI
SLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLP
LIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAF
GVPVRTEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPG
DSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPL
DEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPH
Ligand information
Ligand IDN5R
InChIInChI=1S/C16H12ClNO3S/c17-12-7-9-13(10-8-12)18-14-5-1-3-11-4-2-6-15(16(11)14)22(19,20)21/h1-10,18H,(H,19,20,21)
InChIKeyOAMDGZUFHLTUKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3)c12
ACDLabs 12.01Clc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1
FormulaC16 H12 Cl N O3 S
Name8-(4-chloroanilino)naphthalene-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain7ug1 Chain A Residue 302 [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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PDB7ug1 Allosteric inhibitors of CDK2
Resolution1.84 Å
Binding residue
(original residue number in PDB)		I52 K56 H71 L76
Binding residue
(residue number reindexed from 1)		I50 K54 H69 L74
Annotation score1
Enzymatic activity
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ug1, PDBe:7ug1, PDBj:7ug1
PDBsum7ug1
PubMed
UniProtP24941|CDK2_HUMAN Cyclin-dependent kinase 2 (Gene Name=CDK2)

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