data_17427 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for p21-KID Bound to Cdk2 and Cyclin A in Solution ; _BMRB_accession_number 17427 _BMRB_flat_file_name bmr17427.str _Entry_type original _Submission_date 2011-01-25 _Accession_date 2011-01-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Yuefeng . . 2 Fisher John . . 3 Mattew Rose . . 4 Ou Li . . 5 Otieno Steve . . 6 Sublett Jack . . 7 Xiao Limin . . 8 Chen Jianhan . . 9 Roussel Martine . . 10 Kriwacki Richard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 "13C chemical shifts" 92 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-01 update BMRB 'update entry citation' 2011-03-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intrinsic disorder mediates the diverse regulatory functions of the Cdk inhibitor p21.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21358637 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Yuefeng . . 2 Fisher John C. . 3 Mathew Rose . . 4 Ou Li . . 5 Otieno Steve . . 6 Sublet Jack . . 7 Xiao Limin . . 8 Chen Jianhan . . 9 Roussel Martine F. . 10 Kriwacki Richard W. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 7 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 214 _Page_last 221 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'p21 kinase inhibitory domain bound to Cdk2 and Cyclin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p21-KID $p21-KID stop_ _System_molecular_weight 75000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'p21 kinase inhibitory domain bound to Cdk2 and Cyclin A' save_ ######################## # Monomeric polymers # ######################## save_p21-KID _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p21_kinase_inhibitory_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; RQNPCGSKACRRLFGPVDSE QLSRDCDALMAGCIQEARER WNFDFVTETPLEGDFAWERV RGLGLPKLYLPTGPRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 ARG 2 10 GLN 3 11 ASN 4 12 PRO 5 13 CYS 6 14 GLY 7 15 SER 8 16 LYS 9 17 ALA 10 18 CYS 11 19 ARG 12 20 ARG 13 21 LEU 14 22 PHE 15 23 GLY 16 24 PRO 17 25 VAL 18 26 ASP 19 27 SER 20 28 GLU 21 29 GLN 22 30 LEU 23 31 SER 24 32 ARG 25 33 ASP 26 34 CYS 27 35 ASP 28 36 ALA 29 37 LEU 30 38 MET 31 39 ALA 32 40 GLY 33 41 CYS 34 42 ILE 35 43 GLN 36 44 GLU 37 45 ALA 38 46 ARG 39 47 GLU 40 48 ARG 41 49 TRP 42 50 ASN 43 51 PHE 44 52 ASP 45 53 PHE 46 54 VAL 47 55 THR 48 56 GLU 49 57 THR 50 58 PRO 51 59 LEU 52 60 GLU 53 61 GLY 54 62 ASP 55 63 PHE 56 64 ALA 57 65 TRP 58 66 GLU 59 67 ARG 60 68 VAL 61 69 ARG 62 70 GLY 63 71 LEU 64 72 GLY 65 73 LEU 66 74 PRO 67 75 LYS 68 76 LEU 69 77 TYR 70 78 LEU 71 79 PRO 72 80 THR 73 81 GLY 74 82 PRO 75 83 ARG 76 84 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value DBJ BAD93118 "Cyclin-dependent kinase variant [Homo sapiens]" 100.00 191 97.37 98.68 5.88e-46 DBJ BAE88691 "unnamed protein product [Macaca fascicularis]" 100.00 164 98.68 98.68 1.85e-46 DBJ BAG10980 "cyclin-dependent kinase inhibitor 1 [synthetic construct]" 100.00 164 97.37 98.68 3.63e-46 DBJ BAG61011 "unnamed protein product [Homo sapiens]" 100.00 198 98.68 98.68 2.25e-45 DBJ BAG70104 "cyclin-dependent kinase inhibitor 1A [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 EMBL CAG38770 "CDKN1A [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 EMBL CAL37589 "hypothetical protein [synthetic construct]" 100.00 164 100.00 100.00 1.72e-47 EMBL CAL37798 "hypothetical protein [synthetic construct]" 100.00 164 100.00 100.00 1.86e-47 GB AAA16109 "cyclin-dependent kinase inhibitor [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 GB AAA19811 "putative DNA synthesis inhibitor [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 GB AAA85641 "alternate gene name=WAF1 [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 GB AAB29246 "p21 [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 GB AAB59559 "cyclin-dependent kinase, partial [Homo sapiens]" 100.00 181 98.68 98.68 1.84e-46 PRF 2002363A "cyclin kinase inhibitor p21" 100.00 164 100.00 100.00 1.72e-47 REF NP_000380 "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 REF NP_001181651 "cyclin-dependent kinase inhibitor 1 [Macaca mulatta]" 100.00 164 98.68 98.68 1.85e-46 REF NP_001207706 "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 REF NP_001207707 "cyclin-dependent kinase inhibitor 1 isoform 1 [Homo sapiens]" 100.00 164 100.00 100.00 1.72e-47 REF NP_001278478 "cyclin-dependent kinase inhibitor 1 isoform 2 [Homo sapiens]" 100.00 198 100.00 100.00 9.19e-47 SP P38936 "RecName: Full=Cyclin-dependent kinase inhibitor 1; AltName: Full=CDK-interacting protein 1; AltName: Full=Melanoma differentiat" 100.00 164 100.00 100.00 1.72e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p21-KID Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $p21-KID 'recombinant technology' 'Escherichia coli' Escherichia coli . pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM potassium phosphate, pH 6.5, 50 mM arginine, 8% v/v 2H2O, 5 mM DTT and 0.02% w/v sodium azide ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p21-KID 0.3 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_TROSY-HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; The NMR buffer for all studies was 20 mM potassium phosphate, pH 6.5, 50 mM arginine, 8% v/v 2H2O, 5 mM DTT and 0.02% w/v sodium azide. All NMR experiments were performed at 35 C using a Bruker Avance 800 MHz spectrometer equipped with cryogenically-cooled triple resonance z-gradient probe. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 308.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N TROSY' '3D TROSY-HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p21-KID _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 2 GLN CA C 56.0 . . 2 11 3 ASN H H 8.0 . . 3 11 3 ASN CA C 57.5 . . 4 11 3 ASN N N 125.9 . . 5 12 4 PRO CA C 63.8 . . 6 13 5 CYS H H 8.3 . . 7 13 5 CYS CA C 58.7 . . 8 13 5 CYS N N 118.7 . . 9 14 6 GLY H H 8.2 . . 10 14 6 GLY CA C 45.3 . . 11 14 6 GLY N N 111.4 . . 12 15 7 SER H H 8.0 . . 13 15 7 SER CA C 58.0 . . 14 15 7 SER N N 115.7 . . 15 16 8 LYS H H 8.8 . . 16 16 8 LYS CA C 58.1 . . 17 16 8 LYS N N 127.3 . . 18 17 9 ALA H H 8.3 . . 19 17 9 ALA CA C 53.1 . . 20 17 9 ALA N N 120.5 . . 21 18 10 CYS H H 7.2 . . 22 18 10 CYS CA C 58.0 . . 23 18 10 CYS N N 120.5 . . 24 19 11 ARG H H 8.0 . . 25 19 11 ARG CA C 55.7 . . 26 19 11 ARG N N 126.4 . . 27 20 12 ARG H H 8.6 . . 28 20 12 ARG CA C 54.7 . . 29 20 12 ARG N N 124.7 . . 30 21 13 LEU CA C 57.5 . . 31 22 14 PHE H H 8.4 . . 32 22 14 PHE CA C 55.9 . . 33 22 14 PHE N N 116.4 . . 34 23 15 GLY H H 8.2 . . 35 23 15 GLY N N 107.3 . . 36 24 16 PRO CA C 62.7 . . 37 25 17 VAL H H 8.3 . . 38 25 17 VAL CA C 61.1 . . 39 25 17 VAL N N 119.8 . . 40 33 25 ASP H H 8.4 . . 41 33 25 ASP CA C 56.4 . . 42 33 25 ASP N N 121.0 . . 43 35 27 ASP H H 8.2 . . 44 35 27 ASP CA C 47.8 . . 45 35 27 ASP N N 121.5 . . 46 36 28 ALA H H 8.1 . . 47 36 28 ALA CA C 54.8 . . 48 36 28 ALA N N 122.8 . . 49 37 29 LEU H H 7.8 . . 50 37 29 LEU CA C 57.2 . . 51 37 29 LEU N N 120.2 . . 52 38 30 MET H H 8.1 . . 53 38 30 MET CA C 57.4 . . 54 38 30 MET N N 118.2 . . 55 39 31 ALA H H 8.0 . . 56 39 31 ALA CA C 54.7 . . 57 39 31 ALA N N 122.3 . . 58 40 32 GLY H H 7.8 . . 59 40 32 GLY CA C 44.8 . . 60 40 32 GLY N N 107.7 . . 61 42 34 ILE H H 7.9 . . 62 42 34 ILE CA C 64.2 . . 63 42 34 ILE N N 122.8 . . 64 43 35 GLN H H 7.9 . . 65 43 35 GLN CA C 59.0 . . 66 43 35 GLN N N 122.1 . . 67 44 36 GLU H H 8.2 . . 68 44 36 GLU CA C 59.5 . . 69 44 36 GLU N N 119.8 . . 70 45 37 ALA H H 7.9 . . 71 45 37 ALA CA C 55.3 . . 72 45 37 ALA N N 122.7 . . 73 46 38 ARG H H 8.0 . . 74 46 38 ARG CA C 58.7 . . 75 46 38 ARG N N 120.7 . . 76 47 39 GLU H H 7.6 . . 77 47 39 GLU CA C 58.4 . . 78 47 39 GLU N N 115.8 . . 79 48 40 ARG H H 8.1 . . 80 48 40 ARG CA C 59.4 . . 81 48 40 ARG N N 121.0 . . 82 49 41 TRP H H 7.9 . . 83 49 41 TRP CA C 55.7 . . 84 49 41 TRP CB C 29.9 . . 85 49 41 TRP N N 115.0 . . 86 50 42 ASN H H 7.9 . . 87 50 42 ASN CA C 54.4 . . 88 50 42 ASN CB C 40.0 . . 89 50 42 ASN N N 117.6 . . 90 51 43 PHE H H 7.3 . . 91 51 43 PHE CA C 57.4 . . 92 51 43 PHE CB C 42.2 . . 93 51 43 PHE N N 118.4 . . 94 52 44 ASP H H 7.6 . . 95 52 44 ASP CA C 52.1 . . 96 52 44 ASP CB C 40.5 . . 97 52 44 ASP N N 123.4 . . 98 53 45 PHE H H 8.0 . . 99 53 45 PHE CA C 61.4 . . 100 53 45 PHE CB C 40.1 . . 101 53 45 PHE N N 124.6 . . 102 54 46 VAL H H 8.2 . . 103 54 46 VAL CA C 66.7 . . 104 54 46 VAL CB C 30.6 . . 105 54 46 VAL N N 119.4 . . 106 55 47 THR H H 7.2 . . 107 55 47 THR CB C 69.8 . . 108 55 47 THR N N 108.4 . . 109 56 48 GLU H H 7.6 . . 110 56 48 GLU CA C 56.9 . . 111 56 48 GLU CB C 28.6 . . 112 56 48 GLU N N 124.0 . . 113 57 49 THR H H 6.7 . . 114 57 49 THR CA C 58.3 . . 115 57 49 THR CB C 71.4 . . 116 57 49 THR N N 113.6 . . 117 58 50 PRO CA C 62.9 . . 118 58 50 PRO CB C 29.4 . . 119 59 51 LEU H H 7.9 . . 120 59 51 LEU CA C 52.4 . . 121 59 51 LEU CB C 43.0 . . 122 59 51 LEU N N 121.4 . . 123 60 52 GLU H H 8.3 . . 124 60 52 GLU CA C 56.6 . . 125 60 52 GLU CB C 29.6 . . 126 60 52 GLU N N 121.8 . . 127 61 53 GLY H H 8.1 . . 128 61 53 GLY CA C 45.6 . . 129 61 53 GLY N N 111.6 . . 130 62 54 ASP H H 8.3 . . 131 62 54 ASP CA C 57.5 . . 132 62 54 ASP CB C 40.2 . . 133 62 54 ASP N N 121.3 . . 134 63 55 PHE H H 9.1 . . 135 63 55 PHE CA C 59.6 . . 136 63 55 PHE CB C 36.8 . . 137 63 55 PHE N N 116.8 . . 138 64 56 ALA H H 8.3 . . 139 64 56 ALA CA C 50.6 . . 140 64 56 ALA CB C 17.2 . . 141 64 56 ALA N N 129.1 . . 142 65 57 TRP H H 8.0 . . 143 65 57 TRP CA C 59.0 . . 144 65 57 TRP CB C 31.2 . . 145 65 57 TRP N N 126.4 . . 146 66 58 GLU H H 10.0 . . 147 66 58 GLU CA C 55.0 . . 148 66 58 GLU CB C 33.2 . . 149 66 58 GLU N N 123.0 . . 150 67 59 ARG H H 8.5 . . 151 67 59 ARG CA C 55.1 . . 152 67 59 ARG CB C 30.6 . . 153 67 59 ARG N N 123.1 . . 154 68 60 VAL H H 9.1 . . 155 68 60 VAL CA C 59.6 . . 156 68 60 VAL CB C 33.8 . . 157 68 60 VAL N N 123.0 . . 158 69 61 ARG H H 8.4 . . 159 69 61 ARG CA C 56.6 . . 160 69 61 ARG CB C 29.8 . . 161 69 61 ARG N N 122.6 . . 162 70 62 GLY H H 8.3 . . 163 70 62 GLY CA C 46.4 . . 164 70 62 GLY N N 109.5 . . 165 71 63 LEU H H 7.3 . . 166 71 63 LEU CA C 56.8 . . 167 71 63 LEU CB C 41.3 . . 168 71 63 LEU N N 120.7 . . 169 72 64 GLY H H 8.6 . . 170 72 64 GLY CA C 45.4 . . 171 72 64 GLY N N 123.0 . . 172 73 65 LEU H H 7.7 . . 173 73 65 LEU CA C 53.3 . . 174 73 65 LEU CB C 41.3 . . 175 73 65 LEU N N 122.3 . . 176 74 66 PRO CA C 63.7 . . 177 75 67 LYS H H 8.9 . . 178 75 67 LYS CA C 58.7 . . 179 75 67 LYS CB C 31.0 . . 180 75 67 LYS N N 123.8 . . 181 76 68 LEU H H 7.6 . . 182 76 68 LEU CA C 57.2 . . 183 76 68 LEU CB C 41.8 . . 184 76 68 LEU N N 120.0 . . 185 77 69 TYR H H 6.8 . . 186 77 69 TYR CA C 58.7 . . 187 77 69 TYR CB C 38.6 . . 188 77 69 TYR N N 110.5 . . 189 78 70 LEU H H 7.5 . . 190 78 70 LEU CA C 53.5 . . 191 78 70 LEU CB C 39.4 . . 192 78 70 LEU N N 118.2 . . 193 79 71 PRO CA C 63.0 . . 194 80 72 THR H H 8.3 . . 195 80 72 THR CA C 60.4 . . 196 80 72 THR CB C 71.1 . . 197 80 72 THR N N 113.6 . . 198 81 73 GLY H H 8.2 . . 199 81 73 GLY CA C 44.8 . . 200 81 73 GLY N N 110.8 . . 201 82 74 PRO CA C 63.0 . . 202 82 74 PRO CB C 30.3 . . 203 83 75 ARG H H 8.7 . . 204 83 75 ARG CA C 56.1 . . 205 83 75 ARG CB C 34.1 . . 206 83 75 ARG N N 122.6 . . stop_ save_