data_7199 #Corrected using PDB structure: 3DFR_ # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A N/A N/A N/A -0.11 0.02 # #bmr7199.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr7199.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.11 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A N/A N/A N/A +/-0.27 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A N/A 0.901 0.774 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A N/A N/A N/A 1.662 0.294 # save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan W. D. . 2 Birdsall B. . . 3 Nieto P. M. . 4 Gargaro A. R. . 5 Feeney J. . . stop_ _BMRB_accession_number 7199 _BMRB_flat_file_name bmr7199.str _Entry_type new _Submission_date 2006-06-28 _Accession_date 2006-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 151 "15N chemical shifts" 151 stop_ loop_ _Related_BMRB_accession_number _Relationship 7196 "DHFR-MTX complex" 7197 "DHFR-Bdm6 complex" 7198 "DHFR-Bdm4 complex" 7200 "DHFR-TMP complex" stop_ save_ save_entry_citation _Saveframe_category entry_citation _Citation_title ; 1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase ; _Citation_status published _Citation_type journal _PubMed_ID 10026296 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan W. D. . 2 Birdsall B. . . 3 Nieto P. M. . 4 Gargaro A. R. . 5 Feeney J. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 38 _Journal_issue 7 _Page_first 2127 _Page_last 2134 _Year 1999 save_ save_assembly _Saveframe_category molecular_system _Mol_system_name "DHFR-Bdm-4,6 complex" _Abbreviation_common "DHFR-Bdm-4,6 complex" loop_ _Mol_system_component_name _Mol_label "dihydrofolate reductase" $DHFR brodimoprim-4,6-dicarboxylate $entity_brodimoprim-4,6-carboxylate stop_ _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state "not present" save_ save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "dihydrofolate reductase" _Mol_thiol_state "not present" _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 PHE 4 LEU 5 TRP 6 ALA 7 GLN 8 ASP 9 ARG 10 ASP 11 GLY 12 LEU 13 ILE 14 GLY 15 LYS 16 ASP 17 GLY 18 HIS 19 LEU 20 PRO 21 TRP 22 HIS 23 LEU 24 PRO 25 ASP 26 ASP 27 LEU 28 HIS 29 TYR 30 PHE 31 ARG 32 ALA 33 GLN 34 THR 35 VAL 36 GLY 37 LYS 38 ILE 39 MET 40 VAL 41 VAL 42 GLY 43 ARG 44 ARG 45 THR 46 TYR 47 GLU 48 SER 49 PHE 50 PRO 51 LYS 52 ARG 53 PRO 54 LEU 55 PRO 56 GLU 57 ARG 58 THR 59 ASN 60 VAL 61 VAL 62 LEU 63 THR 64 HIS 65 GLN 66 GLU 67 ASP 68 TYR 69 GLN 70 ALA 71 GLN 72 GLY 73 ALA 74 VAL 75 VAL 76 VAL 77 HIS 78 ASP 79 VAL 80 ALA 81 ALA 82 VAL 83 PHE 84 ALA 85 TYR 86 ALA 87 LYS 88 GLN 89 HIS 90 PRO 91 ASP 92 GLN 93 GLU 94 LEU 95 VAL 96 ILE 97 ALA 98 GLY 99 GLY 100 ALA 101 GLN 102 ILE 103 PHE 104 THR 105 ALA 106 PHE 107 LYS 108 ASP 109 ASP 110 VAL 111 ASP 112 THR 113 LEU 114 LEU 115 VAL 116 THR 117 ARG 118 LEU 119 ALA 120 GLY 121 SER 122 PHE 123 GLU 124 GLY 125 ASP 126 THR 127 LYS 128 MET 129 ILE 130 PRO 131 LEU 132 ASN 133 TRP 134 ASP 135 ASP 136 PHE 137 THR 138 LYS 139 VAL 140 SER 141 SER 142 ARG 143 THR 144 VAL 145 GLU 146 ASP 147 THR 148 ASN 149 PRO 150 ALA 151 LEU 152 THR 153 HIS 154 THR 155 TYR 156 GLU 157 VAL 158 TRP 159 GLN 160 LYS 161 LYS 162 ALA stop_ save_ save_entity_brodimoprim-4,6-carboxylate _Saveframe_category ligand _Mol_type non-polymer _Name_common brodimoprim-4,6-carboxylate _Details . loop_ _Synonym brodimoprim-4,6-carboxylate stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR "Lactobacillus casei" 1582 Eubacteria . Lactobacillus casei stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DHFR "recombinant technology" "E. Coli" ? ? ? ? stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1 mM [U-15N] $entity_brodimoprim-4,6-carboxylate ? mM ? "potassium phosphate" 50 mM ? "potassium chloride" 100 mM ? stop_ save_ save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0 pH stop_ save_ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 0.0 internal direct ? ? ? 1.0 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "dihydrofolate reductase" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ALA H H 8.74 0.02 . 2 2 ALA N N 131.54 0.07 . 3 3 PHE H H 8.91 0.02 . 4 3 PHE N N 120.39 0.07 . 5 4 LEU H H 8.86 0.02 . 6 4 LEU N N 125.38 0.07 . 7 5 TRP H H 9.31 0.02 . 8 5 TRP N N 127.14 0.07 . 9 6 ALA H H 8.63 0.02 . 10 6 ALA N N 121.76 0.07 . 11 7 GLN H H 9.02 0.02 . 12 7 GLN N N 114.41 0.07 . 13 8 ASP H H 8.40 0.02 . 14 8 ASP N N 119.85 0.07 . 15 9 ARG H H 7.68 0.02 . 16 9 ARG N N 115.27 0.07 . 17 10 ASP H H 8.41 0.02 . 18 10 ASP N N 118.59 0.07 . 19 11 GLY H H 7.94 0.02 . 20 11 GLY N N 107.04 0.07 . 21 12 LEU H H 9.08 0.02 . 22 12 LEU N N 124.95 0.07 . 23 13 ILE H H 8.99 0.02 . 24 13 ILE N N 111.88 0.07 . 25 14 GLY H H 7.48 0.02 . 26 14 GLY N N 106.09 0.07 . 27 15 LYS H H 8.63 0.02 . 28 15 LYS N N 122.45 0.07 . 29 16 ASP H H 10.40 0.02 . 30 16 ASP N N 130.73 0.07 . 31 17 GLY H H 9.09 0.02 . 32 17 GLY N N 104.39 0.07 . 33 18 HIS H H 7.85 0.02 . 34 18 HIS N N 117.11 0.07 . 35 19 LEU H H 8.89 0.02 . 37 21 TRP H H 5.64 0.02 . 38 21 TRP N N 110.91 0.07 . 39 22 HIS H H 8.68 0.02 . 40 22 HIS N N 119.79 0.07 . 42 25 ASP H H 8.60 0.02 . 43 26 ASP H H 6.88 0.02 . 44 26 ASP N N 115.71 0.07 . 45 27 LEU H H 7.29 0.02 . 46 27 LEU N N 119.61 0.07 . 47 28 HIS H H 8.14 0.02 . 48 28 HIS N N 116.59 0.07 . 49 29 TYR H H 8.10 0.02 . 50 29 TYR N N 124.31 0.07 . 51 30 PHE H H 9.35 0.02 . 52 30 PHE N N 121.41 0.07 . 53 31 ARG H H 8.30 0.02 . 54 31 ARG N N 121.99 0.07 . 55 32 ALA H H 7.72 0.02 . 56 32 ALA N N 120.95 0.07 . 57 33 GLN H H 7.93 0.02 . 58 33 GLN N N 112.08 0.07 . 59 34 THR H H 7.33 0.02 . 60 34 THR N N 105.23 0.07 . 61 35 VAL H H 7.88 0.02 . 62 35 VAL N N 119.01 0.07 . 63 36 GLY H H 9.21 0.02 . 64 36 GLY N N 111.08 0.07 . 65 37 LYS H H 7.91 0.02 . 66 37 LYS N N 120.08 0.07 . 67 38 ILE H H 8.43 0.02 . 68 38 ILE N N 118.79 0.07 . 69 39 MET H H 8.71 0.02 . 70 39 MET N N 129.03 0.07 . 71 40 VAL H H 9.03 0.02 . 72 40 VAL N N 128.58 0.07 . 73 41 VAL H H 9.11 0.02 . 74 41 VAL N N 119.97 0.07 . 75 42 GLY H H 8.18 0.02 . 76 42 GLY N N 106.01 0.07 . 77 43 ARG H H 8.71 0.02 . 78 43 ARG N N 118.53 0.07 . 79 44 ARG H H 8.22 0.02 . 80 44 ARG N N 116.71 0.07 . 81 45 THR H H 7.77 0.02 . 82 45 THR N N 118.58 0.07 . 83 46 TYR H H 7.93 0.02 . 84 46 TYR N N 120.71 0.07 . 85 47 GLU H H 8.03 0.02 . 86 47 GLU N N 111.69 0.07 . 87 48 SER H H 7.31 0.02 . 88 48 SER N N 114.69 0.07 . 89 49 PHE H H 7.05 0.02 . 91 51 LYS H H 6.90 0.02 . 92 51 LYS N N 115.63 0.07 . 93 52 ARG H H 7.99 0.02 . 95 54 LEU H H 9.49 0.02 . 97 56 GLU H H 9.13 0.02 . 98 56 GLU N N 113.32 0.07 . 99 57 ARG H H 7.73 0.02 . 100 57 ARG N N 112.71 0.07 . 101 58 THR H H 8.42 0.02 . 102 58 THR N N 118.70 0.07 . 103 59 ASN H H 9.65 0.02 . 104 59 ASN N N 126.75 0.07 . 105 60 VAL H H 9.16 0.02 . 106 60 VAL N N 125.65 0.07 . 107 61 VAL H H 8.68 0.02 . 108 61 VAL N N 126.51 0.07 . 109 62 LEU H H 8.09 0.02 . 110 62 LEU N N 128.34 0.07 . 111 63 THR H H 8.41 0.02 . 113 65 GLN H H 8.40 0.02 . 114 65 GLN N N 112.03 0.07 . 115 66 GLU H H 8.69 0.02 . 116 66 GLU N N 127.30 0.07 . 117 67 ASP H H 8.38 0.02 . 118 67 ASP N N 115.89 0.07 . 119 68 TYR H H 7.14 0.02 . 120 68 TYR N N 121.03 0.07 . 121 69 GLN H H 7.59 0.02 . 122 69 GLN N N 125.97 0.07 . 123 70 ALA H H 8.31 0.02 . 124 70 ALA N N 126.50 0.07 . 125 71 GLN H H 8.51 0.02 . 126 71 GLN N N 123.10 0.07 . 127 72 GLY H H 8.89 0.02 . 128 72 GLY N N 112.90 0.07 . 129 73 ALA H H 7.95 0.02 . 130 73 ALA N N 122.79 0.07 . 131 74 VAL H H 8.71 0.02 . 132 74 VAL N N 122.91 0.07 . 133 75 VAL H H 8.39 0.02 . 134 75 VAL N N 127.43 0.07 . 135 76 VAL H H 8.73 0.02 . 136 76 VAL N N 119.83 0.07 . 137 77 HIS H H 8.76 0.02 . 138 77 HIS N N 113.49 0.07 . 139 78 ASP H H 7.31 0.02 . 140 78 ASP N N 114.68 0.07 . 141 79 VAL H H 8.28 0.02 . 142 79 VAL N N 118.60 0.07 . 143 80 ALA H H 8.34 0.02 . 144 80 ALA N N 123.07 0.07 . 145 81 ALA H H 8.22 0.02 . 146 81 ALA N N 120.14 0.07 . 147 82 VAL H H 7.67 0.02 . 148 82 VAL N N 119.59 0.07 . 149 83 PHE H H 7.85 0.02 . 150 83 PHE N N 117.60 0.07 . 151 84 ALA H H 8.64 0.02 . 152 84 ALA N N 122.20 0.07 . 153 85 TYR H H 7.80 0.02 . 154 85 TYR N N 119.88 0.07 . 155 86 ALA H H 8.85 0.02 . 156 86 ALA N N 122.53 0.07 . 157 87 LYS H H 8.21 0.02 . 158 87 LYS N N 117.59 0.07 . 159 88 GLN H H 7.24 0.02 . 160 88 GLN N N 114.47 0.07 . 161 89 HIS H H 7.53 0.02 . 163 91 ASP H H 8.88 0.02 . 165 92 GLN H H 7.84 0.02 . 166 93 GLU H H 8.31 0.02 . 167 93 GLU N N 121.92 0.07 . 168 94 LEU H H 8.48 0.02 . 169 94 LEU N N 122.92 0.07 . 170 95 VAL H H 9.44 0.02 . 171 95 VAL N N 126.55 0.07 . 172 96 ILE H H 9.67 0.02 . 173 96 ILE N N 127.52 0.07 . 174 97 ALA H H 9.24 0.02 . 175 97 ALA N N 128.07 0.07 . 176 98 GLY H H 5.95 0.02 . 177 98 GLY N N 103.30 0.07 . 178 99 GLY H H 7.88 0.02 . 179 99 GLY N N 107.62 0.07 . 180 100 ALA H H 8.98 0.02 . 181 100 ALA N N 123.86 0.07 . 182 101 GLN H H 8.96 0.02 . 183 101 GLN N N 115.49 0.07 . 184 102 ILE H H 7.19 0.02 . 185 102 ILE N N 121.34 0.07 . 186 103 PHE H H 7.68 0.02 . 187 103 PHE N N 117.58 0.07 . 188 104 THR H H 8.29 0.02 . 189 104 THR N N 114.12 0.07 . 190 105 ALA H H 7.22 0.02 . 191 105 ALA N N 122.01 0.07 . 192 106 PHE H H 7.40 0.02 . 193 106 PHE N N 112.25 0.07 . 194 107 LYS H H 7.51 0.02 . 195 107 LYS N N 120.06 0.07 . 196 108 ASP H H 8.60 0.02 . 197 108 ASP N N 117.91 0.07 . 198 109 ASP H H 7.97 0.02 . 199 109 ASP N N 118.07 0.07 . 200 110 VAL H H 7.01 0.02 . 201 110 VAL N N 116.97 0.07 . 202 111 ASP H H 8.50 0.02 . 203 111 ASP N N 121.21 0.07 . 204 112 THR H H 7.65 0.02 . 205 112 THR N N 117.22 0.07 . 206 113 LEU H H 9.56 0.02 . 207 113 LEU N N 124.95 0.07 . 208 114 LEU H H 9.40 0.02 . 209 114 LEU N N 125.78 0.07 . 210 115 VAL H H 7.98 0.02 . 211 115 VAL N N 121.65 0.07 . 212 116 THR H H 8.51 0.02 . 213 116 THR N N 124.75 0.07 . 214 117 ARG H H 9.17 0.02 . 215 117 ARG N N 126.88 0.07 . 216 118 LEU H H 9.08 0.02 . 217 118 LEU N N 129.89 0.07 . 218 119 ALA H H 8.33 0.02 . 219 119 ALA N N 120.43 0.07 . 220 120 GLY H H 8.11 0.02 . 221 120 GLY N N 103.23 0.07 . 222 121 SER H H 7.60 0.02 . 223 121 SER N N 111.54 0.07 . 224 122 PHE H H 9.69 0.02 . 225 122 PHE N N 126.08 0.07 . 226 123 GLU H H 8.23 0.02 . 227 123 GLU N N 119.11 0.07 . 228 124 GLY H H 8.22 0.02 . 229 124 GLY N N 107.85 0.07 . 230 125 ASP H H 8.56 0.02 . 231 125 ASP N N 115.13 0.07 . 232 126 THR H H 7.67 0.02 . 233 126 THR N N 116.57 0.07 . 234 127 LYS H H 8.77 0.02 . 235 127 LYS N N 127.64 0.07 . 236 128 MET H H 8.88 0.02 . 237 128 MET N N 119.19 0.07 . 238 129 ILE H H 7.13 0.02 . 240 131 LEU H H 7.45 0.02 . 241 131 LEU N N 121.69 0.07 . 242 132 ASN H H 8.82 0.02 . 243 132 ASN N N 118.84 0.07 . 244 133 TRP H H 7.75 0.02 . 245 133 TRP N N 123.46 0.07 . 246 134 ASP H H 8.25 0.02 . 247 134 ASP N N 115.12 0.07 . 248 135 ASP H H 7.99 0.02 . 249 135 ASP N N 117.40 0.07 . 250 136 PHE H H 8.31 0.02 . 251 136 PHE N N 118.24 0.07 . 252 137 THR H H 9.37 0.02 . 253 137 THR N N 114.89 0.07 . 254 138 LYS H H 8.55 0.02 . 255 138 LYS N N 130.96 0.07 . 256 139 VAL H H 9.12 0.02 . 257 139 VAL N N 125.75 0.07 . 258 140 SER H H 7.49 0.02 . 259 140 SER N N 112.57 0.07 . 260 141 SER H H 8.06 0.02 . 261 141 SER N N 114.76 0.07 . 262 142 ARG H H 8.51 0.02 . 263 142 ARG N N 125.49 0.07 . 264 143 THR H H 9.03 0.02 . 265 143 THR N N 123.87 0.07 . 266 144 VAL H H 9.06 0.02 . 267 144 VAL N N 129.96 0.07 . 268 145 GLU H H 8.50 0.02 . 269 145 GLU N N 126.44 0.07 . 270 146 ASP H H 8.16 0.02 . 271 146 ASP N N 126.05 0.07 . 272 147 THR H H 7.88 0.02 . 273 147 THR N N 117.68 0.07 . 274 148 ASN H H 9.80 0.02 . 276 150 ALA H H 7.69 0.02 . 277 150 ALA N N 118.97 0.07 . 278 151 LEU H H 8.15 0.02 . 279 151 LEU N N 112.12 0.07 . 280 152 THR H H 7.42 0.02 . 281 152 THR N N 124.78 0.07 . 282 153 HIS H H 8.52 0.02 . 283 153 HIS N N 119.84 0.07 . 284 154 THR H H 8.55 0.02 . 285 154 THR N N 116.57 0.07 . 286 155 TYR H H 9.07 0.02 . 287 155 TYR N N 125.03 0.07 . 288 156 GLU H H 9.60 0.02 . 289 156 GLU N N 123.53 0.07 . 290 157 VAL H H 8.02 0.02 . 291 157 VAL N N 122.69 0.07 . 292 158 TRP H H 9.91 0.02 . 293 158 TRP N N 127.27 0.07 . 294 159 GLN H H 9.50 0.02 . 295 159 GLN N N 120.18 0.07 . 296 160 LYS H H 8.76 0.02 . 297 160 LYS N N 126.92 0.07 . 298 161 LYS H H 8.51 0.02 . 299 161 LYS N N 126.57 0.07 . 300 162 ALA H H 7.86 0.02 . stop_ save_