data_25845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CYSTEIN KNOT WITH 2FP INTEGRIN AVB6 CANCER RECOGNITION SITE ; _BMRB_accession_number 25845 _BMRB_flat_file_name bmr25845.str _Entry_type original _Submission_date 2015-10-10 _Accession_date 2015-10-10 _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 Filipp Fabian V. . 2 Tikole Suhas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-27 original BMRB . stop_ _Original_release_date 2016-10-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cystein knot with 2-FP label and integrin AvB6 cancer recognition site ; _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 Filipp Fabian V. . 2 Tikole Suhas . . 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 'CYSTEIN KNOT WITH 2FP INTEGRIN AVB6 CANCER RECOGNITION SITE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4059.712 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; XGCILNGRTDLGTLLFRCRR DSDCPGACICRGNGYCG ; loop_ _Residue_seq_code _Residue_label 1 4LT 2 GLY 3 CYS 4 ILE 5 LEU 6 ASN 7 GLY 8 ARG 9 THR 10 ASP 11 LEU 12 GLY 13 THR 14 LEU 15 LEU 16 PHE 17 ARG 18 CYS 19 ARG 20 ARG 21 ASP 22 SER 23 ASP 24 CYS 25 PRO 26 GLY 27 ALA 28 CYS 29 ILE 30 CYS 31 ARG 32 GLY 33 ASN 34 GLY 35 TYR 36 CYS 37 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 PDB 1HA9 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_4LT _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '(2R)-2-fluoropropanoic acid' _BMRB_code 4LT _PDB_code 4LT _Standard_residue_derivative . _Molecular_mass 92.069 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? F F F . 0 . ? O1 O1 O . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HB1 HB1 H . 0 . ? H1 H1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB O C ? ? SING C CA ? ? SING F CA ? ? SING CA CB ? ? SING C O1 ? ? SING CA HA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CB HB1 ? ? SING O1 H1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity . . . . . . engineered 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_KNOT_2FP _Saveframe_category sample _Sample_type solution _Details '20mM KP pH6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_KNOT_2FP_D2O _Saveframe_category sample _Sample_type solution _Details '20mM KP pH6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' D2O 5.5 M [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version X loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 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 Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $KNOT_2FP save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $KNOT_2FP save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $KNOT_2FP_D2O save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $KNOT_2FP_D2O save_ ####################### # Sample conditions # ####################### save_KNOT _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 2 mM pH 6.0 0.1 pH pressure 1 . atm temperature 300 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP _Saveframe_category chemical_shift_reference _Details 'SIGMA 293040 0.75 wt % TSP' 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 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1 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 $NMRView $CYANA $NMRPipe $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $KNOT_2FP $KNOT_2FP_D2O stop_ _Sample_conditions_label $KNOT _Chem_shift_reference_set_label $TSP _Mol_system_component_name entity _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 3 3 CYS H H 7.688 . . 2 3 3 CYS HA H 4.561 . . 3 4 4 ILE H H 8.043 . . 4 4 4 ILE HA H 4.180 . . 5 4 4 ILE HB H 1.601 . . 6 5 5 LEU H H 7.885 . . 7 5 5 LEU HA H 4.402 . . 8 6 6 ASN H H 8.769 . . 9 6 6 ASN HA H 4.780 . . 10 7 7 GLY H H 8.723 . . 11 8 8 ARG H H 7.495 . . 12 8 8 ARG HA H 4.100 . . 13 9 9 THR H H 8.352 . . 14 9 9 THR HA H 4.232 . . 15 9 9 THR HB H 4.193 . . 16 10 10 ASP H H 8.660 . . 17 11 11 LEU H H 7.838 . . 18 11 11 LEU HA H 4.173 . . 19 12 12 GLY H H 8.206 . . 20 13 13 THR H H 8.453 . . 21 13 13 THR HA H 4.293 . . 22 13 13 THR HB H 2.725 . . 23 14 14 LEU H H 7.907 . . 24 14 14 LEU HA H 4.139 . . 25 14 14 LEU HG H 1.261 . . 26 15 15 LEU H H 7.702 . . 27 15 15 LEU HA H 4.251 . . 28 16 16 PHE H H 7.917 . . 29 16 16 PHE HA H 4.894 . . 30 17 17 ARG H H 8.345 . . 31 17 17 ARG HA H 4.434 . . 32 18 18 CYS H H 8.325 . . 33 18 18 CYS HA H 4.810 . . 34 19 19 ARG H H 9.352 . . 35 19 19 ARG HA H 4.343 . . 36 20 20 ARG H H 8.007 . . 37 20 20 ARG HA H 4.646 . . 38 21 21 ASP H H 9.164 . . 39 21 21 ASP HA H 4.058 . . 40 22 22 SER H H 8.133 . . 41 22 22 SER HA H 4.206 . . 42 23 23 ASP H H 7.653 . . 43 23 23 ASP HA H 4.547 . . 44 24 24 CYS H H 7.828 . . 45 24 24 CYS HA H 4.524 . . 46 25 25 PRO HA H 4.402 . . 47 26 26 GLY H H 8.385 . . 48 27 27 ALA H H 8.256 . . 49 27 27 ALA HA H 4.285 . . 50 28 28 CYS H H 8.083 . . 51 28 28 CYS HA H 4.482 . . 52 29 29 ILE H H 8.357 . . 53 29 29 ILE HA H 4.268 . . 54 29 29 ILE HB H 1.779 . . 55 30 30 CYS H H 8.964 . . 56 30 30 CYS HA H 4.780 . . 57 31 31 ARG H H 8.054 . . 58 31 31 ARG HA H 4.285 . . 59 32 32 GLY H H 8.782 . . 60 33 33 ASN H H 7.652 . . 61 33 33 ASN HA H 4.560 . . 62 34 34 GLY H H 8.227 . . 63 35 35 TYR H H 7.271 . . 64 35 35 TYR HA H 5.297 . . 65 36 36 CYS H H 8.829 . . 66 36 36 CYS HA H 5.275 . . 67 37 37 GLY H H 9.541 . . stop_ save_