data_25749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C4VG16KRKP ; _BMRB_accession_number 25749 _BMRB_flat_file_name bmr25749.str _Entry_type original _Submission_date 2015-08-11 _Accession_date 2015-08-11 _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 Bhunia Anirban . . 2 Datta Aritreyee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-03-21 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25751 'VG16KRKP dimer' stop_ _Original_release_date 2016-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designing potent antimicrobial peptides by disulphide linked dimerization and N-terminal lipidation to increase antimicrobial activity and membrane perturbation: Structural insights into lipopolysaccharide binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26407061 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Datta Aritreyee . . 2 Kundu Pallob . . 3 Bhunia Anirban . . stop_ _Journal_abbreviation 'J. Colloid. Interface Sci.' _Journal_volume 461 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 345 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C4VG16KRKP _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 1896.363 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; XVARGWKRKCPLFGKGG ; loop_ _Residue_seq_code _Residue_label 1 PTL 2 VAL 3 ALA 4 ARG 5 GLY 6 TRP 7 LYS 8 ARG 9 LYS 10 CYS 11 PRO 12 LEU 13 PHE 14 GLY 15 LYS 16 GLY 17 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PTL _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common PENTANAL _BMRB_code PTL _PDB_code PTL _Standard_residue_derivative . _Molecular_mass 86.132 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 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 C1 O1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C5 H53 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 55.5 mM 'natural abundance' H2O 55.5 mM 'natural abundance' $entity 1 mM 'natural abundance' TSP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_trNOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H trNOESY' _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 . mM pH 4.5 . pH pressure 1 . atm temperature 273 . 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 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H trNOESY' 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 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 2 2 VAL HB H 2.009 0.008 1 2 2 2 VAL HG1 H 0.976 -0.035 2 3 2 2 VAL HG2 H 0.976 -0.035 2 4 3 3 ALA H H 8.343 -0.035 1 5 3 3 ALA HA H 4.276 0.002 1 6 3 3 ALA HB H 1.390 0.008 1 7 4 4 ARG H H 8.243 0.003 1 8 4 4 ARG HA H 4.263 0.011 1 9 4 4 ARG HB2 H 1.609 -0.005 2 10 4 4 ARG HB3 H 1.609 -0.005 2 11 4 4 ARG HG2 H 1.721 -0.002 2 12 4 4 ARG HG3 H 1.721 -0.002 2 13 4 4 ARG HD2 H 3.164 +0.007 2 14 4 4 ARG HD3 H 3.164 +0.007 2 15 5 5 GLY H H 8.369 0.007 1 16 5 5 GLY HA2 H 3.922 -0.019 2 17 5 5 GLY HA3 H 3.922 -0.019 2 18 6 6 TRP H H 7.941 -0.006 1 19 6 6 TRP HA H 4.618 0.003 1 20 6 6 TRP HB2 H 3.265 0.002 2 21 6 6 TRP HB3 H 3.265 0.002 2 22 6 6 TRP HD1 H 7.238 0.010 1 23 6 6 TRP HE1 H 10.13 0.018 1 24 6 6 TRP HE3 H 7.577 0.004 1 25 6 6 TRP HZ2 H 7.561 0.008 1 26 6 6 TRP HZ3 H 7.140 0.002 1 27 6 6 TRP HH2 H 7.218 0.012 1 28 7 7 LYS H H 8.024 0.002 1 29 7 7 LYS HA H 4.160 0.004 1 30 7 7 LYS HB2 H 1.689 0.001 2 31 7 7 LYS HB3 H 1.689 0.001 2 32 7 7 LYS HG2 H 1.229 -0.003 2 33 7 7 LYS HG3 H 1.229 -0.003 2 34 7 7 LYS HD2 H 1.576 -0.004 2 35 7 7 LYS HD3 H 1.576 -0.004 2 36 8 8 ARG H H 8.072 0.004 1 37 8 8 ARG HA H 4.129 0.005 1 38 8 8 ARG HB2 H 1.703 0.003 2 39 8 8 ARG HB3 H 1.703 0.003 2 40 8 8 ARG HG2 H 1.589 0.001 2 41 8 8 ARG HG3 H 1.589 0.001 2 42 9 9 LYS H H 8.406 0.004 1 43 9 9 LYS HA H 4.268 0.003 1 44 9 9 LYS HB2 H 1.768 0.002 2 45 9 9 LYS HB3 H 1.768 0.002 2 46 9 9 LYS HG2 H 1.401 0.005 2 47 9 9 LYS HG3 H 1.401 0.005 2 48 9 9 LYS HD2 H 1.665 0.002 2 49 9 9 LYS HD3 H 1.665 0.002 2 50 10 10 CYS H H 8.344 0.003 1 51 10 10 CYS HA H 4.783 0.004 1 52 10 10 CYS HB2 H 2.877 0.003 1 53 10 10 CYS HB3 H 2.877 0.003 1 54 11 11 PRO HB2 H 1.982 0.003 1 55 11 11 PRO HB3 H 2.211 0.001 1 56 11 11 PRO HD2 H 3.747 0.002 2 57 11 11 PRO HD3 H 3.747 0.002 2 58 12 12 LEU H H 8.171 0.002 1 59 12 12 LEU HA H 4.247 0.003 1 60 12 12 LEU HB2 H 1.526 0.002 2 61 12 12 LEU HB3 H 1.526 0.002 2 62 12 12 LEU HG H 1.435 0.003 1 63 12 12 LEU HD1 H 0.850 0.001 2 64 12 12 LEU HD2 H 0.850 0.001 2 65 13 13 PHE H H 8.170 0.002 1 66 13 13 PHE HA H 4.610 0.002 1 67 13 13 PHE HB2 H 3.166 0.002 1 68 13 13 PHE HB3 H 3.056 0.002 1 69 13 13 PHE HD1 H 7.258 0.002 3 70 13 13 PHE HD2 H 7.258 0.002 3 71 13 13 PHE HE1 H 7.356 0.002 3 72 13 13 PHE HE2 H 7.356 0.002 3 73 14 14 GLY H H 8.301 0.004 1 74 14 14 GLY HA2 H 3.910 0.002 2 75 14 14 GLY HA3 H 3.910 0.002 2 76 15 15 LYS H H 8.187 0.003 1 77 15 15 LYS HA H 4.375 0.002 1 78 15 15 LYS HB2 H 1.897 0.001 2 79 15 15 LYS HB3 H 1.897 0.001 2 80 15 15 LYS HG2 H 1.424 0.002 2 81 15 15 LYS HG3 H 1.424 0.002 2 82 15 15 LYS HD2 H 1.778 0.002 2 83 15 15 LYS HD3 H 1.778 0.002 2 84 15 15 LYS HE2 H 2.987 0.002 2 85 15 15 LYS HE3 H 2.987 0.002 2 86 16 16 GLY H H 8.487 0.003 1 87 16 16 GLY HA2 H 3.965 0.002 2 88 16 16 GLY HA3 H 3.965 0.002 2 89 17 17 GLY H H 7.921 0.003 1 90 17 17 GLY HA2 H 3.759 0.002 2 91 17 17 GLY HA3 H 3.759 0.002 2 stop_ save_