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STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6102
1H1S
Primary Citation
 
 
  •   Molecular Description Hide
    Classification: Transferase
    Structure Weight: 128990.34
    Molecule: CELL DIVISION PROTEIN KINASE 2
    Polymer: 1 Type: protein Length: 303
    Chains: A, C
    EC#: 2.7.11.22   
    Details: PHOSPHORYLATED ON THR160
    Organism: Homo sapiens
    Gene Names: Gene View for CDK2 CDKN2
    UniProtKB: Protein Feature View | Search PDB | P24941  
    Molecule: CYCLIN A2
    Polymer: 2 Type: protein Length: 258
    Chains: B, D
    Organism: Homo sapiens
    Gene Names: Gene View for CCNA2 CCN1 CCNA
    UniProtKB: Protein Feature View | Search PDB | P20248  
     
  •   Structure Validation Hide

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  •   Related Citations in PDB Entry (REMARK 1) Hide
     
  •   Source Hide
    Polymer: 1
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Escherichia coli  
    Polymer: 2
    Scientific Name: Homo sapiens   Taxonomy   Common Name: Human Expression System: Escherichia coli  
     
  •   Related PDB Entries Hide
    Identifier Details
    1AQ1  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR STAUROSPORINE 
    1B38  HUMAN CYCLIN-DEPENDENT KINASE 2 
    1B39  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED ON THR 160 
    1BUH  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN CKSHS1 
    1CKP  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B 
    1DI8  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH 4-[3- HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE 
    1DM2  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR HYMENIALDISINE 
    1E1V  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU2058 
    1E1X  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR NU6027 
    1E9H  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5- SULPHONATE BOUND 
    1F5Q  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT KINASE 2 
    1FIN  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX 
    1FQ1  CRYSTAL STRUCTURE OF KINASE ASSOCIATED PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2 
    1FVT  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR 
    1FVV  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLEINHIBITOR 
    1G5S  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)IN COMPLEX WITH THE INHIBITOR H717 
    1GIH  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR 
    1GII  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR 
    1GIJ  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4INHIBITOR 
    1GY3  PCDK2/CYCLIN A IN COMPLEX WITH MGADP, NITRATE AND PEPTIDE SUBSTRATE 
    1GZ8  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL- 2'-OXO)BUTOXYPURINE 
    1H00  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6 -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR 
    1H01  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4 -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR 
    1H06  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6 -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR 
    1H07  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6 -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR 
    1H08  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4 -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR 
    1H0U  M. SMEGMATIS ARYLAMINE N-ACETYL TRANSFERASE 
    1H0V  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 2-AMINO-6-[(R )-PYRROLIDINO-5'-YL]METHOXYPURINE 
    1H0W  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 2-AMINO-6-[ CYCLOHEX-3-ENYL]METHOXYPURINE 
    1H1P  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058 
    1H1Q  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094 
    1H1R  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086 
    1HCK  HUMAN CYCLIN-DEPENDENT KINASE 2 
    1HCL  HUMAN CYCLIN-DEPENDENT KINASE 2 
    1JST  PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND TO CYCLIN A 
    1JSU  P27(KIP1)/CYCLIN A/CDK2 COMPLEX 
    1JSV  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2) INCOMPLEX WITH 4-[(6-AMINO-4- PYRIMIDINYL)AMINO]BENZENESULFONAMIDE 
    1JVP  CRYSTAL STRUCTURE OF HUMAN CDK2 ( UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365 
    1KE5  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO- 1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL] AMINO}BENZENESULFONAMIDE 
    1KE6  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO -8H-[1,3]THIAZOLO[5,4-E]INDOL-8- YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE 
    1KE7  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2- BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3- OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2- ONE 
    1KE8  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3 -YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2- YL)BENZENESULFONAMIDE 
    1KE9  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL] AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3- DIHYDRO-1H-INDOLE 
    1QMZ  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE PEPTIDE COMPLEX 
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name View Interactions
    4SP
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    4SP C18 H22 N6 O3 S
    O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
    4SP:1H1S
     
  •   External Ligand Annotations Hide
    Identifier   Binding Affinity (Sequence Identity %)
    4SP
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    4SP
    IC50: 5.4 - 120 nM (98 - 100) - data from BindingDB  
    Ki: 6 nM - data from BindingMOAD  
    N/Ain PDBbind
     
  •   Modified Residues Hide
    Identifier Formula Parent Type
    TPO
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    TPO C4 H10 N O6 P THR lPeptideLinking
     
  •   External Domain Annotations Hide
     
  •   Structural Biology Knowledgebase Data Hide
     
 
Data in orange boxes are gathered from external resources (when available).
 
  Biological Assembly 1       
Biological assembly 1 assigned by authors and generated by PQS (software)
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  •   Deposition Summary Hide
    Authors:   Davies, T.G.,  Noble, M.E.M.,  Endicott, J.A.,  Johnson, L.N.

    Deposition:   2002-07-21
    Release:   2002-09-19
    Last Modified (REVDAT):   2009-02-24
     
  •   Revision History    Hide
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    2011-07-13
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  •   Experimental Details Hide
    Method:   X-RAY DIFFRACTION
    Exp. Data:
      Structure Factors
    EDS  
    Resolution[Å]:   2.00
    R-Value: 0.236 (work)
    R-Free: 0.286
    Space Group: P 21 21 21
    Unit Cell:
      Length [Å] Angles [°]
    a = 74.23 α = 90.00 
    b = 135.35 β = 90.00 
    c = 148.46 γ = 90.00