data_25722 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _BMRB_accession_number 25722 _BMRB_flat_file_name bmr25722.str _Entry_type original _Submission_date 2015-07-21 _Accession_date 2015-07-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'C-terminal end of KIAA0323 protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Santonico Elena . . 2 Nepravishta Ridvan . . 3 Mattioni Anna . . 4 Valentini Eleonora . . 5 Mandaliti Walter . . 6 Procopio Radha . . 7 Iannuccelli Marta . . 8 Castagnoli Luisa . . 9 Polo Simona . . 10 Paci Maurizio . . 11 Cesareni Gianni . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 153 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-25 original BMRB . stop_ _Original_release_date 2016-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Santonico Elena . . 2 Nepravishta Ridvan . . 3 Mattioni Anna . . 4 Valentini Eleonora . . 5 Mandaliti Walter . . 6 Procopio Radha . . 7 Iannuccelli Marta . . 8 Castagnoli Luisa . . 9 Polo Simona . . 10 Paci Maurizio . . 11 Cesareni Gianni . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KIAA0323 binding preference for NEDD8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIAA0323 $KIAA0323 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KIAA0323 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIAA0323 _Molecular_mass 6299.246 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GGIRKTRETERLRRQLLEVF WGQDHKVDFILQREPYCRDI NQLSEALLSLNF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 627 GLY 2 628 GLY 3 629 ILE 4 630 ARG 5 631 LYS 6 632 THR 7 633 ARG 8 634 GLU 9 635 THR 10 636 GLU 11 637 ARG 12 638 LEU 13 639 ARG 14 640 ARG 15 641 GLN 16 642 LEU 17 643 LEU 18 644 GLU 19 645 VAL 20 646 PHE 21 647 TRP 22 648 GLY 23 649 GLN 24 650 ASP 25 651 HIS 26 652 LYS 27 653 VAL 28 654 ASP 29 655 PHE 30 656 ILE 31 657 LEU 32 658 GLN 33 659 ARG 34 660 GLU 35 661 PRO 36 662 TYR 37 663 CYS 38 664 ARG 39 665 ASP 40 666 ILE 41 667 ASN 42 668 GLN 43 669 LEU 44 670 SER 45 671 GLU 46 672 ALA 47 673 LEU 48 674 LEU 49 675 SER 50 676 LEU 51 677 ASN 52 678 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIAA0323 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 $KIAA0323 'recombinant technology' . Escherichia coli . pGex6p1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $KIAA0323 . mM 0.16 1.2 '[U-100% 15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' 'Phosphate Buffer' 12 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.012 . M pH 5.8 . pH pressure 1 . atm temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_ _Software_label $CNS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 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 KIAA0323 _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 1 627 1 GLY H H 8.3960 0.0000 1 2 627 1 GLY N N 119.4640 0.0000 1 3 628 2 GLY H H 8.7270 0.0000 1 4 628 2 GLY N N 113.0060 0.0000 1 5 629 3 ILE H H 8.5600 0.0000 1 6 629 3 ILE HA H 4.2480 0.0000 1 7 629 3 ILE HB H 1.5610 0.0000 1 8 629 3 ILE HG12 H 0.8520 0.0000 2 9 629 3 ILE HG13 H 0.8520 0.0000 2 10 629 3 ILE HG2 H 0.8520 0.0000 1 11 629 3 ILE N N 122.7300 0.0000 1 12 630 4 ARG H H 8.0290 0.0000 1 13 630 4 ARG N N 119.8800 0.0000 1 14 631 5 LYS H H 8.6640 0.0000 1 15 631 5 LYS N N 119.0400 0.0000 1 16 632 6 THR H H 8.3760 0.0000 1 17 632 6 THR N N 109.9500 0.0000 1 18 633 7 ARG H H 8.0170 0.0000 1 19 633 7 ARG HA H 3.6800 0.0000 1 20 633 7 ARG N N 120.9500 0.0000 1 21 634 8 GLU H H 7.2600 0.0000 1 22 634 8 GLU HA H 4.0800 0.0000 1 23 634 8 GLU HB2 H 2.3300 0.0000 2 24 634 8 GLU HB3 H 2.3300 0.0000 2 25 634 8 GLU HG2 H 2.3300 0.0000 2 26 634 8 GLU HG3 H 2.3300 0.0000 2 27 634 8 GLU N N 118.2010 0.0000 1 28 635 9 THR H H 8.1370 0.0000 1 29 635 9 THR N N 115.2740 0.0000 1 30 636 10 GLU H H 8.2740 0.0000 1 31 636 10 GLU HA H 4.1080 0.0000 1 32 636 10 GLU HB2 H 2.0700 0.0000 2 33 636 10 GLU HB3 H 2.0700 0.0000 2 34 636 10 GLU N N 115.3010 0.0000 1 35 637 11 ARG H H 7.8100 0.0000 1 36 637 11 ARG HA H 3.7590 0.0000 1 37 637 11 ARG HG2 H 1.5900 0.0000 2 38 637 11 ARG HG3 H 1.5900 0.0000 2 39 637 11 ARG N N 120.1740 0.0000 1 40 638 12 LEU H H 8.1700 0.0000 1 41 638 12 LEU HA H 3.4500 0.0000 1 42 638 12 LEU HD1 H 0.7130 0.0000 2 43 638 12 LEU HD2 H 0.7130 0.0000 2 44 638 12 LEU N N 120.6580 0.0000 1 45 639 13 ARG H H 7.5100 0.0000 1 46 639 13 ARG HA H 3.9240 0.0000 1 47 639 13 ARG HD2 H 2.2100 0.0000 2 48 639 13 ARG HD3 H 2.2100 0.0000 2 49 639 13 ARG N N 116.3250 0.0000 1 50 640 14 ARG H H 7.9250 0.0000 1 51 640 14 ARG HA H 4.0150 0.0000 1 52 640 14 ARG HD2 H 2.2200 0.0000 2 53 640 14 ARG HD3 H 2.2200 0.0000 2 54 640 14 ARG N N 117.9040 0.0000 1 55 641 15 GLN H H 8.6820 0.0000 1 56 641 15 GLN N N 118.2030 0.0000 1 57 643 17 LEU H H 7.1390 0.0000 1 58 643 17 LEU N N 119.1400 0.0000 1 59 644 18 GLU H H 8.8490 0.0000 1 60 644 18 GLU N N 120.1400 0.0000 1 61 645 19 VAL H H 7.9860 0.0000 1 62 645 19 VAL HA H 3.9940 0.0000 1 63 645 19 VAL HB H 1.7960 0.0000 1 64 645 19 VAL N N 119.3300 0.0000 1 65 646 20 PHE H H 8.0270 0.0000 1 66 646 20 PHE HA H 4.4010 0.0000 1 67 646 20 PHE HB2 H 2.7480 0.0000 2 68 646 20 PHE HB3 H 3.0300 0.0000 2 69 646 20 PHE N N 115.4580 0.0000 1 70 647 21 TRP H H 7.0700 0.0000 1 71 647 21 TRP HA H 4.5800 0.0000 1 72 647 21 TRP HB2 H 3.1640 0.0000 2 73 647 21 TRP HB3 H 3.1640 0.0000 2 74 647 21 TRP N N 120.2280 0.0000 1 75 648 22 GLY H H 8.2450 0.0000 1 76 648 22 GLY HA2 H 4.0400 0.0000 2 77 648 22 GLY HA3 H 4.0400 0.0000 2 78 648 22 GLY N N 108.0000 0.0000 1 79 649 23 GLN H H 7.6820 0.0000 1 80 649 23 GLN N N 119.5160 0.0000 1 81 650 24 ASP H H 7.8800 0.0000 1 82 650 24 ASP N N 114.5990 0.0000 1 83 651 25 HIS H H 8.9680 0.0000 1 84 651 25 HIS N N 126.8200 0.0000 1 85 652 26 LYS HA H 4.0250 0.0000 1 86 652 26 LYS N N 119.7470 0.0000 1 87 653 27 VAL H H 8.2900 0.0000 1 88 653 27 VAL HA H 3.8100 0.0000 1 89 653 27 VAL HG1 H 0.9900 0.0000 2 90 653 27 VAL HG2 H 0.9900 0.0000 2 91 653 27 VAL N N 120.5910 0.0000 1 92 654 28 ASP H H 7.8860 0.0000 1 93 654 28 ASP HA H 3.9940 0.0000 1 94 654 28 ASP HB2 H 2.2900 0.0000 2 95 654 28 ASP HB3 H 2.2900 0.0000 2 96 654 28 ASP N N 119.9620 0.0000 1 97 655 29 PHE H H 8.3570 0.0000 1 98 655 29 PHE HA H 4.4600 0.0000 1 99 655 29 PHE HB2 H 2.9800 0.0000 2 100 655 29 PHE HB3 H 2.9800 0.0000 2 101 655 29 PHE N N 123.2050 0.0000 1 102 656 30 ILE H H 7.1500 0.0000 1 103 656 30 ILE HA H 4.1300 0.0000 1 104 656 30 ILE HB H 1.6000 0.0000 1 105 656 30 ILE HG12 H 1.1800 0.0000 2 106 656 30 ILE HG13 H 1.1800 0.0000 2 107 656 30 ILE HG2 H 0.8400 0.0000 1 108 656 30 ILE HD1 H 0.8400 0.0000 1 109 656 30 ILE N N 122.3290 0.0000 1 110 657 31 LEU H H 9.0100 0.0000 1 111 657 31 LEU HA H 4.4020 0.0000 1 112 657 31 LEU N N 123.1050 0.0000 1 113 658 32 GLN H H 6.9640 0.0000 1 114 658 32 GLN N N 114.5500 0.0000 1 115 659 33 ARG H H 7.4790 0.0000 1 116 659 33 ARG N N 116.0340 0.0000 1 117 660 34 GLU H H 8.8350 0.0000 1 118 660 34 GLU N N 117.6300 0.0000 1 119 662 36 TYR H H 8.2210 0.0000 1 120 662 36 TYR N N 119.8000 0.0000 1 121 663 37 CYS H H 8.2330 0.0000 1 122 663 37 CYS HA H 4.3300 0.0000 1 123 663 37 CYS HB2 H 2.6100 0.0000 2 124 663 37 CYS HB3 H 2.6100 0.0000 2 125 663 37 CYS N N 118.3190 0.0000 1 126 664 38 ARG H H 7.2680 0.0000 1 127 664 38 ARG HA H 4.0860 0.0000 1 128 664 38 ARG HD2 H 2.2090 0.0000 2 129 664 38 ARG HD3 H 2.2090 0.0000 2 130 664 38 ARG N N 114.3910 0.0000 1 131 665 39 ASP H H 8.6200 0.0000 1 132 665 39 ASP HA H 4.5900 0.0000 1 133 665 39 ASP HB2 H 2.6200 0.0000 2 134 665 39 ASP HB3 H 2.6200 0.0000 2 135 665 39 ASP N N 122.8970 0.0000 1 136 666 40 ILE H H 6.9760 0.0000 1 137 666 40 ILE HA H 3.8100 0.0000 1 138 666 40 ILE HG2 H 0.8200 0.0000 1 139 666 40 ILE HD1 H 0.1500 0.0000 1 140 666 40 ILE N N 116.6200 0.0000 1 141 667 41 ASN H H 7.3970 0.0000 1 142 667 41 ASN HA H 4.3200 0.0000 1 143 667 41 ASN HB2 H 2.9180 0.0000 2 144 667 41 ASN HB3 H 2.9180 0.0000 2 145 667 41 ASN N N 124.7620 0.0000 1 146 668 42 GLN H H 7.2670 0.0000 1 147 668 42 GLN HA H 4.9330 0.0000 1 148 668 42 GLN HB2 H 1.9710 0.0000 2 149 668 42 GLN HB3 H 1.9710 0.0000 2 150 668 42 GLN N N 114.3910 0.0000 1 151 669 43 LEU H H 8.3090 0.0000 1 152 669 43 LEU HA H 3.3600 0.0000 1 153 669 43 LEU HB2 H 1.0000 0.0000 2 154 669 43 LEU HB3 H 2.7100 0.0000 2 155 669 43 LEU HG H 1.0000 0.0000 1 156 669 43 LEU HD1 H 0.5100 0.0000 2 157 669 43 LEU HD2 H 0.5100 0.0000 2 158 669 43 LEU N N 121.3870 0.0000 1 159 670 44 SER H H 7.4480 0.0000 1 160 670 44 SER HA H 4.3040 0.0000 1 161 670 44 SER HB2 H 3.9350 0.0000 2 162 670 44 SER HB3 H 3.9350 0.0000 2 163 670 44 SER N N 112.3050 0.0000 1 164 671 45 GLU H H 7.8310 0.0000 1 165 671 45 GLU HA H 4.0110 0.0000 1 166 671 45 GLU HB2 H 2.0030 0.0000 2 167 671 45 GLU HB3 H 2.0030 0.0000 2 168 671 45 GLU HG2 H 2.3790 0.0000 2 169 671 45 GLU HG3 H 2.3790 0.0000 2 170 671 45 GLU N N 120.7490 0.0000 1 171 672 46 ALA H H 7.7280 0.0000 1 172 672 46 ALA HA H 4.0840 0.0000 1 173 672 46 ALA HB H 1.4300 0.0000 1 174 672 46 ALA N N 119.6880 0.0000 1 175 673 47 LEU H H 8.1660 0.0000 1 176 673 47 LEU HA H 3.3700 0.0000 1 177 673 47 LEU HB2 H 1.8700 0.0000 2 178 673 47 LEU HB3 H 1.8700 0.0000 2 179 673 47 LEU HD1 H 0.9230 0.0000 2 180 673 47 LEU HD2 H 0.9230 0.0000 2 181 673 47 LEU N N 119.2580 0.0000 1 182 674 48 LEU H H 7.7800 0.0000 1 183 674 48 LEU HA H 3.8260 0.0000 1 184 674 48 LEU N N 121.4990 0.0000 1 185 675 49 SER H H 8.2770 0.0000 1 186 675 49 SER HA H 4.6940 0.0000 1 187 675 49 SER HB2 H 3.8920 0.0000 2 188 675 49 SER HB3 H 3.8920 0.0000 2 189 675 49 SER N N 109.7420 0.0000 1 190 676 50 LEU H H 7.7800 0.0000 1 191 676 50 LEU HA H 4.0450 0.0000 1 192 676 50 LEU HB2 H 1.4600 0.0000 2 193 676 50 LEU HB3 H 1.4600 0.0000 2 194 676 50 LEU HG H 1.4600 0.0000 1 195 676 50 LEU N N 121.8110 0.0000 1 196 677 51 ASN H H 7.7100 0.0000 1 197 677 51 ASN HA H 4.8050 0.0000 1 198 677 51 ASN HB2 H 2.4820 0.0000 2 199 677 51 ASN HB3 H 2.7910 0.0000 2 200 677 51 ASN N N 122.5260 0.0000 1 201 678 52 PHE H H 9.3000 0.0000 1 202 678 52 PHE HA H 4.4700 0.0000 1 203 678 52 PHE N N 128.5500 0.0000 1 stop_ save_