data_M0630_1j79.cif # _entry.id M0630_1j79.cif _entry.author rib7 _entry.date 2026-08-28 _entry.time 20:38:54 # loop_ _entity.id _entity.type _entity.pdbx_description 0 polymer . 1 non-polymer . 2 non-polymer . # _entity_poly.entity_id 0 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code XD _entity_poly.pdbx_seq_one_letter_code_can XD _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 0 n 180-180 0 0 n ASP 1 # loop_ _chem_comp.id _chem_comp.name _chem_comp.type _chem_comp.formula _chem_comp.mon_nstd_parent_comp_id _chem_comp.pdbx_synonyms _chem_comp.formula_weight 180-180 180-180 NON-POLYMER ? ? ? ? ASP ASP 'L-PEPTIDE LINKING' ? ? ? ? ORO ORO NON-POLYMER ? ? ? ? ZN ZN NON-POLYMER ? ? ? ? # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag ASP N CA SING N ASP N H SING N ASP N H2 SING N ASP CA C SING N ASP CA CB SING N ASP CA HA SING N ASP C O DOUB N ASP C OXT SING N ASP CB CG SING N ASP CB HB2 SING N ASP CB HB3 SING N ASP CG OD1 DOUB N ASP CG OD2 SING N ASP OD2 HD2 SING N ASP OXT HXT SING N ORO N1 C2 SING Y ORO N1 C6 SING Y ORO N1 HN1 SING N ORO C2 O2 DOUB N ORO C2 N3 SING Y ORO N3 C4 SING Y ORO N3 HN3 SING N ORO C4 O4 DOUB N ORO C4 C5 SING Y ORO C5 C6 DOUB Y ORO C5 H5 SING N ORO C6 C7 SING N ORO C7 O71 DOUB N ORO C7 O72 SING N ORO O72 HO7 SING N # loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.B_iso_or_equiv _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.annotation_src-component_1_atom _atom_site.annotation_expsegmax_1_residue _atom_site.mask_expsegmin_1_residue _atom_site.condition_hbond_1_atom _atom_site.condition_index-group_1_token _atom_site.annotation_expsegmin_1_residue _atom_site.mask_index_1_residue _atom_site.mask_sequence_1_residue _atom_site.mask_expsegmax_1_residue _atom_site.mask_coordinate_1_atom _atom_site.atom_array_index _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.pdbx_PDB_model_num _atom_site.id HETATM X UNK . 180-180 A 0 0 . 0 180-180 A UNK nan 0.0 ? . 180 True 0 0 180 True False True False 0 nan nan nan 1 1 ATOM C CG . ASP A 0 1 . 1 ASP A CG 17.39 1.0 ? A250 -1 False 0 4 -1 False True False True 1 0.477 -0.542 2.937 1 2 ATOM O OD1 . ASP A 0 1 . 1 ASP A OD1 18.72 1.0 ? A250 -1 False 0 4 -1 False True False True 2 0.547 0.656 2.665 1 3 HETATM N N1 . ORO C 2 410 . 410 ORO C N1 18.66 1.0 ? ORO -1 False 0 1 -1 True True False True 3 -2.127 0.345 -1.747 1 4 HETATM C C2 . ORO C 2 410 . 410 ORO C C2 23.79 1.0 ? ORO -1 False 0 1 -1 True True False True 4 -1.547 -0.999 -1.559 1 5 HETATM O O2 . ORO C 2 410 . 410 ORO C O2 19.98 1.0 ? ORO -1 False 0 1 -1 True True False False 5 0.0 0.0 0.0 1 6 HETATM N N3 . ORO C 2 410 . 410 ORO C N3 26.76 1.0 ? ORO -1 False 0 1 -1 True True False True 6 -0.172 -1.019 -1.547 1 7 HETATM C C4 . ORO C 2 410 . 410 ORO C C4 100.0 1.0 ? ORO -1 False 0 1 -1 True True False True 7 0.602 -0.003 -2.126 1 8 HETATM O O4 . ORO C 2 410 . 410 ORO C O4 39.79 1.0 ? ORO -1 False 0 1 -1 True True False False 8 0.0 0.0 0.0 1 9 HETATM C C5 . ORO C 2 410 . 410 ORO C C5 30.44 1.0 ? ORO -1 False 0 1 -1 True True False False 9 0.0 0.0 0.0 1 10 HETATM C C6 . ORO C 2 410 . 410 ORO C C6 29.02 1.0 ? ORO -1 False 0 1 -1 True True False False 10 0.0 0.0 0.0 1 11 HETATM C C7 . ORO C 2 410 . 410 ORO C C7 21.02 1.0 ? ORO -1 False 0 1 -1 True True False False 11 0.0 0.0 0.0 1 12 HETATM O O71 . ORO C 2 410 . 410 ORO C O71 17.46 1.0 ? ORO -1 False 0 1 -1 True True False False 12 0.0 0.0 0.0 1 13 HETATM O O72 . ORO C 2 410 . 410 ORO C O72 18.24 1.0 ? ORO -1 False 0 1 -1 True True False False 13 0.0 0.0 0.0 1 14 HETATM ZN ZN . ZN B 1 400 . 400 ZN B ZN 22.02 1.0 +2 ZN -1 False 0 2 -1 True True False True 14 2.223 1.561 1.378 1 15 # _rfd_design.sampled_contig 180-180 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal ASP N N 0 N N -0.31700000166893005 1.687999963760376 0.06599999964237213 ASP CA C 0 N N -0.4699999988079071 0.28600001335144043 -0.3440000116825104 ASP C C 0 N N -1.8680000305175781 -0.18000000715255737 -0.028999999165534973 ASP O O 0 N N -2.5339999198913574 0.41499999165534973 0.7860000133514404 ASP CB C 0 N N 0.5389999747276306 -0.5799999833106995 0.4129999876022339 ASP CG C 0 N N 1.937999963760376 -0.19499999284744263 0.004000000189989805 ASP OD1 O 0 N N 2.1089999675750732 0.6809999942779541 -0.8100000023841858 ASP OD2 O 0 N N 2.992000102996826 -0.8259999752044678 0.5429999828338623 ASP OXT O 0 N Y -2.374000072479248 -1.25600004196167 -0.6520000100135803 ASP H H 0 N N -0.9279999732971191 2.2890000343322754 -0.46700000762939453 ASP H2 H 0 N Y -0.4779999852180481 1.7949999570846558 1.055999994277954 ASP HA H 0 N N -0.2919999957084656 0.19900000095367432 -1.4160000085830688 ASP HB2 H 0 N N 0.4189999997615814 -0.42500001192092896 1.4850000143051147 ASP HB3 H 0 N N 0.367000013589859 -1.6299999952316284 0.17599999904632568 ASP HD2 H 0 N N 3.86899995803833 -0.5450000166893005 0.25 ASP HXT H 0 N Y -3.2750000953674316 -1.5169999599456787 -0.41600000858306885 ORO N1 N 0 Y N 1.1260000467300415 0.004999999888241291 0.041999999433755875 ORO C2 C 0 Y N 1.1929999589920044 -0.0010000000474974513 -1.2990000247955322 ORO O2 O 0 N N 2.2839999198913574 -0.0010000000474974513 -1.8359999656677246 ORO N3 N 0 Y N 0.08799999952316284 -0.0 -2.062999963760376 ORO C4 C 0 Y N -1.1349999904632568 -0.0 -1.4950000047683716 ORO O4 O 0 N N -2.138000011444092 0.0 -2.184000015258789 ORO C5 C 0 Y N -1.2359999418258667 -0.0 -0.029999999329447746 ORO C6 C 0 Y N -0.08699999749660492 -0.0 0.6949999928474426 ORO C7 C 0 N N -0.13899999856948853 -0.0 2.177000045776367 ORO O71 O 0 N N -1.2109999656677246 -0.0 2.746000051498413 ORO O72 O 0 N N 1.0019999742507935 -0.0 2.8910000324249268 ORO HN1 H 0 N N 1.9450000524520874 0.004000000189989805 0.5609999895095825 ORO HN3 H 0 N N 0.17000000178813934 -0.0 -3.0299999713897705 ORO H5 H 0 N N -2.1989998817443848 -0.0 0.4569999873638153 ORO HO7 H 0 N N 0.9679999947547913 -0.0 3.8570001125335693 ZN ZN ZN 2 N N nan nan nan 180-180 UNK X 0 N N nan nan nan #