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(-) Description

Title :  THE X-RAY CO-CRYSTAL STRUCTURE OF HUMAN CDK6 AND PALBOCICLIB.
 
Authors :  P. Chen, R. A. Ferre, W. Deihl, X. Yu, Y. -A. He
Date :  01 Aug 16  (Deposition) - 24 Aug 16  (Release) - 19 Oct 16  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.75
Chains :  Asym./Biol. Unit :  A
Keywords :  Cyclin-Dependent Kinase, Kinase Inhibitor, Kinase Selectivity, Transferase-Transferase Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  P. Chen, N. V. Lee, W. Hu, M. Xu, R. A. Ferre, H. Lam, S. Bergqvist, J. Solowiej, W. Diehl, Y. A. He, X. Yu, A. Nagata, T. Vanarsdale, B. W. Murray
Spectrum And Degree Of Cdk Drug Interactions Predicts Clinical Performance.
Mol. Cancer Ther. V. 15 2273 2016
PubMed-ID: 27496135  |  Reference-DOI: 10.1158/1535-7163.MCT-16-0300

(-) Compounds

Molecule 1 - CYCLIN-DEPENDENT KINASE 6
    Chains: A
    EC Number: 2.7.11.22
    Engineered: YES
    Expression System: SPODOPTERA FRUGIPERDA
    Expression System Taxid: 7108
    Fragment: UNP RESIDUES 1-301
    Gene: CDK6, CDKN6
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606
    Synonym: CELL DIVISION PROTEIN KINASE 6,SERINE/THREONINE-PROTEIN KINASE PLSTIRE

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (1, 1)

Asymmetric/Biological Unit (1, 1)
No.NameCountTypeFull Name
1LQQ1Ligand/Ion6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

(-) Sites  (1, 1)

Asymmetric Unit (1, 1)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREILE A:19 , TYR A:24 , VAL A:27 , ALA A:41 , PHE A:98 , GLU A:99 , VAL A:101 , THR A:107 , GLN A:149 , LEU A:152 , ALA A:162 , ASP A:163binding site for residue LQQ A 900

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5L2I)

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Glu A:114 -Pro A:115

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5L2I)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5L2I)

(-) Exons   (0, 0)

(no "Exon" information available for 5L2I)

(-) Sequences/Alignments

Asymmetric/Biological Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it) 
Chain A from PDB  Type:PROTEIN  Length:260
                                                                                                                                                                                                                                                                                                    
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeeeee......eeeeee.....eeeeeeee....hhhhhhhhhhhhhhh......eeeee..eeeeee...eehhhhhh.......hhhhhhhhhhhhhhhhhhhhhh...........eee.....eee...........hhhhhhh.....hhhhhhhhhhhhhhhhh.......hhhhhhhhhhhhhh..hhhhh......hhhhh.............hhhhhhhhhhhh........hhhhhh.hhhhh Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5l2i A  10 DQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRPLSTIREVAVLRHLETFEHPNVVRLFDVCTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPRDVALPRQAFKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQ 301
                                    19        29        39      ||57        67        77      ||95       105       115       125       135       145       155       165||     189       199       209       219       229       239       249    || 261       271       281       291       301
                                                               46|                           84|                                                                      166|                                                                      254|                                            
                                                                55                            93                                                                       181                                                                       257
   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  x → Chemical Group (purple background, 'x', labelled with number + name, e.g. ACE or NH2)
  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 5L2I)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5L2I)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5L2I)

(-) Gene Ontology  (53, 53)

Asymmetric/Biological Unit(hide GO term definitions)

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  5l2i
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  CDK6_HUMAN | Q00534
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  2.7.11.22
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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        CDK6_HUMAN | Q00534: 1bi7 1bi8 1blx 1g3n 1jow 1xo2 2euf 2f2c 3nup 3nux 4aua 4ez5 4tth 5l2s 5l2t

(-) Related Entries Specified in the PDB File

5l2s 5l2t 5l2w