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High-Resolution Crystal Structures of Human Cyclin-Dependent Kinase 2 with and without ATP: Bound Waters and Natural Ligand as Guides for Inhibitor Design
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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ANIMAL CELL CYCLES AND THEIR CONTROL
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Mapping protein pockets through their potential small-molecule binding volumes: QSCD applied to biological protein structures
inferred← citeshttps://doi.org/10.1038/ncomms9771openalex-snapshot
Mechanistic basis of Nek7 activation through Nek9 binding and induced dimerization
inferred← citeshttps://doi.org/10.1038/s41420-024-02056-6openalex-snapshot
Novel meriolin derivatives potently inhibit cell cycle progression and transcription in leukemia and lymphoma cells via inhibition of cyclin-dependent kinases (CDKs)
inferred← citeshttps://doi.org/10.1038/s41594-019-0358-zopenalex-snapshot
Defining the landscape of ATP-competitive inhibitor resistance residues in protein kinases
inferred← citeshttps://doi.org/10.1038/s41598-026-42330-4openalex-snapshot
Integrated DFT, molecular docking, and molecular dynamics investigation of some novel 2-thiohydantoin analogues as potent CDK2 inhibitors for anticancer therapy
inferred← citeshttps://doi.org/10.1039/b406076hopenalex-snapshot
New fascaplysin-based CDK4-specific inhibitors: design, synthesis and biological activity
inferred← citeshttps://doi.org/10.1039/b518019hopenalex-snapshot
Design, synthesis and biological activity of new CDK4-specific inhibitors, based on fascaplysin
inferred← citeshttps://doi.org/10.1039/c3fd00139copenalex-snapshot
Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect
inferred← citeshttps://doi.org/10.1039/c7mb00355bopenalex-snapshot
Network-based modelling and percolation analysis of conformational dynamics and activation in the CDK2 and CDK4 proteins: dynamic and energetic polarization of the kinase lobes may determine divergence of the regulatory mechanisms
inferred← citeshttps://doi.org/10.1039/c8cc01154kopenalex-snapshot
Tetrahydro-3 H -pyrazolo[4,3- a ]phenanthridine-based CDK inhibitor
inferred← citeshttps://doi.org/10.1039/d2cb00201aopenalex-snapshot
Emerging approaches to CDK inhibitor development, a structural perspective
inferred← citeshttps://doi.org/10.1039/d4cp04579copenalex-snapshot
Insights into phosphorylation-induced influences on conformations and inhibitor binding of CDK6 through GaMD trajectory-based deep learning
inferred← citeshttps://doi.org/10.1039/d6cp03114eopenalex-snapshot
The quest to identify the molecular target of lithium
inferred← citeshttps://doi.org/10.1042/bcj20180077openalex-snapshot
Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism
inferred← citeshttps://doi.org/10.1046/j.1432-1033.2003.03697.xopenalex-snapshot
Alternative binding modes of an inhibitor to two different kinases
inferred← citeshttps://doi.org/10.1063/5.0075625openalex-snapshot
In Silico functional prediction of CAS2, a protein specifically expressed in appressorium and required for pathogenicity of Colletotrichum gloeosporioides
inferred← citeshttps://doi.org/10.1073/pnas.1302823110openalex-snapshot
Protein structural ensembles are revealed by redefining X-ray electron density noise
inferred← citeshttps://doi.org/10.1074/jbc.m106080200openalex-snapshot
Structural and Mutational Analysis of the PhoQ Histidine Kinase Catalytic Domain
inferred← citeshttps://doi.org/10.1074/jbc.m111.335091openalex-snapshot
Structural Basis for the Regulation of Protein Kinase A by Activation Loop Phosphorylation
inferred← citeshttps://doi.org/10.1074/jbc.ra118.005428openalex-snapshot
Conformational flexibility and inhibitor binding to unphosphorylated interleukin-1 receptor–associated kinase 4 (IRAK4)
inferred← citeshttps://doi.org/10.1080/07391102.2002.10506853openalex-snapshot
Structural Analysis of the Inhibition of Cdk4 and Cdk6 by p16INK4athrough Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1080/07391102.2005.10531227openalex-snapshot
Homology Model of the CDK1/cyclin B Complex
inferred← citeshttps://doi.org/10.1080/07391102.2018.1475260openalex-snapshot
Human p38α mitogen-activated protein kinase in the Asp168-Phe169-Gly170-in (DFG-in) state can bind allosteric inhibitor Doramapimod
inferred← citeshttps://doi.org/10.1080/08927020701297401openalex-snapshot
FlexE ensemble docking approach to virtual screening for CDK2 inhibitors
inferred← citeshttps://doi.org/10.1080/08927022.2011.561430openalex-snapshot
Role of Mg2+ions in protein kinase phosphorylation: insights from molecular dynamics simulations of ATP-kinase complexes
inferred← citeshttps://doi.org/10.1080/1062936x.2021.1934896openalex-snapshot
Molecular mechanism concerning conformational changes of CDK2 mediated by binding of inhibitors using molecular dynamics simulations and principal component analysis
inferred← citeshttps://doi.org/10.1080/17415993.2024.2391053openalex-snapshot
Chemical, antimicrobial, antioxidant, and molecular dynamic studies of spiro[chromane-3',2''-thiopyran]-4'-one 1''-oxide and spiro[chromane-3',2''-thiopyran]-4'-one 1'',1''-dioxide
inferred← citeshttps://doi.org/10.1089/omi.2011.0160openalex-snapshot
Identification of SRC as a Potent Drug Target for Asthma, Using an Integrative Approach of Protein Interactome Analysis and In Silico Drug Discovery
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv093openalex-snapshot
Mobility-based prediction of hydration structures of protein surfaces
inferred← citeshttps://doi.org/10.1093/nar/gkab920openalex-snapshot
Kincore: a web resource for structural classification of protein kinases and their inhibitors
inferred← citeshttps://doi.org/10.1093/protein/12.2.119openalex-snapshot
Structural interpretation of site-directed mutagenesis and specificity of the catalytic subunit of protein kinase CK2 using comparative modelling
inferred← citeshttps://doi.org/10.1098/rsob.180112openalex-snapshot
Structural insights into the functional diversity of the CDK–cyclin family
inferred← citeshttps://doi.org/10.1101/2023.08.16.553605openalex-snapshot
Cell cycle progression mechanisms: slower cyclin-D/CDK4 activation and faster cyclin-E/CDK2
inferred← citeshttps://doi.org/10.1107/s1744309111018070openalex-snapshot
Structure of a cyclin-dependent kinase fromGiardia lamblia
inferred← citeshttps://doi.org/10.1107/s1744309112042972openalex-snapshot
Structure of extracellular signal-regulated kinase 2 in complex with ATP and ADP
inferred← citeshttps://doi.org/10.1107/s2059798316000954openalex-snapshot
Automated harvesting and processing of protein crystals through laser photoablation
inferred← citeshttps://doi.org/10.1111/cbdd.13941openalex-snapshot
Structural and binding studies of cyclin‐dependent kinase 2 with NU6140 inhibitor
inferred← citeshttps://doi.org/10.1111/febs.16082openalex-snapshot
Cell cycle regulation by complex nanomachines
inferred← citeshttps://doi.org/10.1126/science.291.5501.134openalex-snapshot
Prevention of Chemotherapy-Induced Alopecia in Rats by CDK Inhibitors
inferred← citeshttps://doi.org/10.1126/science.adw0053openalex-snapshot
Structural basis of T-loop–independent recognition and activation of CDKs by the CDK-activating kinase
inferred← citeshttps://doi.org/10.1128/mcb.01446-08openalex-snapshot
A Network of Hydrophobic Residues Impeding Helix αC Rotation Maintains Latency of Kinase Gcn2, Which Phosphorylates the α Subunit of Translation Initiation Factor 2
inferred← citeshttps://doi.org/10.1134/s1070363224100190openalex-snapshot
Synthesis, Antioxidant, Antimicrobial, and Molecular Docking Evaluation of Some Newly 2-Thiopyrimidines and Thiopyrans Using 1-Cyclohexyl-3-(4-substituted-phenyl)prop-2-en-1-ones as Precursors
inferred← citeshttps://doi.org/10.1146/annurev.pharmtox.42.090601.125940openalex-snapshot
Designing Inhibitors of Cyclin-Dependent Kinases
inferred← citeshttps://doi.org/10.1155/jotm/9932618openalex-snapshot
Molecular Characterization of DENV‐1 Isolates From Pakistan Reveals Immunogenic Variability and Antiviral Potential of Phytochemicals Targeting the CprM Region
inferred← citeshttps://doi.org/10.11606/t.75.2021.tde-25112021-092117openalex-snapshot
Clonagem, expressão, purificação e caracterização biofísica da proteína quinase dependente de ciclina 11 obtida pela expressão em Escherichia coli
inferred← citeshttps://doi.org/10.1186/1471-2105-15-324openalex-snapshot
Polyphony: superposition independent methods for ensemble-based drug discovery
inferred← citeshttps://doi.org/10.1186/1471-2105-8-45openalex-snapshot
Identifying allosteric fluctuation transitions between different protein conformational states as applied to Cyclin Dependent Kinase 2
inferred← citeshttps://doi.org/10.1186/1747-1028-4-12openalex-snapshot
Morphogenesis signaling components influence cell cycle regulation by cyclin dependent kinase
inferred← citeshttps://doi.org/10.1186/1756-0500-5-131openalex-snapshot
Conserved phosphoryl transfer mechanisms within kinase families and the role of the C8 proton of ATP in the activation of phosphoryl transfer
inferred← citeshttps://doi.org/10.1186/s13104-017-2428-9openalex-snapshot
A computational protocol to evaluate the effects of protein mutants in the kinase gatekeeper position on the binding of ATP substrate analogues
inferred← citeshttps://doi.org/10.1201/9781420005400.ch16openalex-snapshot
Pyrazolo[3,4-d]pyrimidin-4-ones
inferred← citeshttps://doi.org/10.1201/9781420005400.ch6openalex-snapshot
Development of CDK Inhibitors as Anticancer Agents
inferred← citeshttps://doi.org/10.1201/9781420005400.ch7openalex-snapshot
Three-Dimensional Structures of Cyclin-Dependent Kinases and Their Inhibitor Complexes
inferred← citeshttps://doi.org/10.1208/aapsj080125openalex-snapshot
Selectivity and potency of cyclin-dependent kinase inhibitors
inferred← citeshttps://doi.org/10.1371/journal.pbio.1000126openalex-snapshot
ATP and MO25α Regulate the Conformational State of the STRADα Pseudokinase and Activation of the LKB1 Tumour Suppressor
inferred← citeshttps://doi.org/10.1371/journal.pcbi.0010049openalex-snapshot
Structural Evolution of the Protein Kinase–Like Superfamily
inferred← citeshttps://doi.org/10.1371/journal.pcbi.0010049.eoropenalex-snapshot
Structural Evolution of the Protein Kinase-Like Superfamily
inferred← citeshttps://doi.org/10.1371/journal.pone.0039136openalex-snapshot
Structural Analysis of Staphylococcus aureus Serine/Threonine Kinase PknB
inferred← citeshttps://doi.org/10.1371/journal.pone.0052011openalex-snapshot
Structure Prediction and Validation of the ERK8 Kinase Domain
inferred← citeshttps://doi.org/10.1517/17460441.2013.794780openalex-snapshot
Automated docking for novel drug discovery
inferred← citeshttps://doi.org/10.1517/17460441.3.6.595openalex-snapshot
Targeting the unactivated conformations of protein kinases for small molecule drug discovery
inferred← citeshttps://doi.org/10.15171/ijb.1419openalex-snapshot
Variability of the Cyclin-Dependent Kinase 2 Flexibility Without Significant Change in the Initial Conformation of the Protein or Its Environment; a Computational Study
inferred← citeshttps://doi.org/10.15476/elte.2016.194openalex-snapshot
Calculation of hydration structures of proteins and their complexes
inferred← citeshttps://doi.org/10.18388/abp.2015_1106openalex-snapshot
Halogen bonds involved in binding of halogenated ligands by protein kinases.
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3857577/v1openalex-snapshot
Novel meriolin derivatives potently inhibit cell cycle progression and transcription in leukemia and lymphoma cells via inhibition of cyclin- dependent kinases (CDKs)
inferred← citeshttps://doi.org/10.2174/0109298673307315240730042209openalex-snapshot
Machine Learning Meets Physics-based Modeling: A Mass-spring System to Predict Protein-ligand Binding Affinity
inferred← citeshttps://doi.org/10.2174/0109298673313727240819070317openalex-snapshot
Predicting Inhibition of CDK2 with SAnDReS: The Application of Machine Learning to Navigate the Scoring Function Space
inferred← citeshttps://doi.org/10.2174/0929867328666210806105810openalex-snapshot
Computational Prediction of Binding Affinity for CDK2-ligand Complexes. A Protein Target for Cancer Drug Discovery
inferred← citeshttps://doi.org/10.2174/1389450118666161116130155openalex-snapshot
Understanding the Structural Basis for Inhibition of Cyclin-Dependent Kinases. New Pieces in the Molecular Puzzle
inferred← citeshttps://doi.org/10.2174/1389450120666181204165344openalex-snapshot
Cyclin-Dependent Kinase 2 in Cellular Senescence and Cancer. A Structural and Functional Review
inferred← citeshttps://doi.org/10.2174/157339412802653164openalex-snapshot
Cyclin Dependent Kinase as Significant Target for Cancer Treatment
inferred← citeshttps://doi.org/10.3389/fchem.2025.1533026openalex-snapshot
In silico molecular studies of Phosphinogold(I) thiocarbohydrate complexes: insights into multi-target anticancer mechanisms
inferred← citeshttps://doi.org/10.3389/fmicb.2016.01436openalex-snapshot
Nematode Peptides with Host-Directed Anti-inflammatory Activity Rescue Caenorhabditis elegans from a Burkholderia pseudomallei Infection
inferred← citeshttps://doi.org/10.3389/fmolb.2023.1290631openalex-snapshot
Unveiling the noncanonical activation mechanism of CDKs: insights from recent structural studies
inferred← citeshttps://doi.org/10.3389/fpls.2017.00852openalex-snapshot
Structural Characterization of Maize SIRK1 Kinase Domain Reveals an Unusual Architecture of the Activation Segment
inferred← citeshttps://doi.org/10.3390/app16020740openalex-snapshot
In Vitro and In Silico Assessment of the Anticancer Potential of Ethyl Acetate/Water Extract from the Leaves of Cotinus coggygria Scop. in HepG2 Human Hepatocarcinoma Cells
inferred← citeshttps://doi.org/10.3390/biology15171533openalex-snapshot
BA-ARAP-NMA: A Local Geometry Control Nonlinear Normal-Mode Analysis Method
inferred← citeshttps://doi.org/10.3390/molecules30214167openalex-snapshot
Coumarin Derivatives as Anticancer Agents: Mechanistic Landscape with an Emphasis on Breast Cancer
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