data_SAM.cif # _entry.id SAM.cif _entry.author rib7 _entry.date 2026-08-28 _entry.time 19:47:50 # loop_ _entity.id _entity.type _entity.pdbx_description 0 non-polymer . 1 polymer . # _entity_poly.entity_id 1 _entity_poly.type polypeptide(L) _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code X _entity_poly.pdbx_seq_one_letter_code_can X _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # _entity_poly_seq.entity_id 1 _entity_poly_seq.hetero n _entity_poly_seq.mon_id 150-150 _entity_poly_seq.num 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 150-150 150-150 NON-POLYMER ? ? ? ? SAM SAM 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 SAM N CA SING N SAM N HN1 SING N SAM N HN2 SING N SAM CA C SING N SAM CA CB SING N SAM CA HA SING N SAM C O DOUB N SAM C OXT SING N SAM CB CG SING N SAM CB HB1 SING N SAM CB HB2 SING N SAM CG SD SING N SAM CG HG1 SING N SAM CG HG2 SING N SAM SD CE SING N SAM SD "C5'" SING N SAM CE HE1 SING N SAM CE HE2 SING N SAM CE HE3 SING N SAM "C5'" "C4'" SING N SAM "C5'" "H5'1" SING N SAM "C5'" "H5'2" SING N SAM "C4'" "O4'" SING N SAM "C4'" "C3'" SING N SAM "C4'" "H4'" SING N SAM "O4'" "C1'" SING N SAM "C3'" "O3'" SING N SAM "C3'" "C2'" SING N SAM "C3'" "H3'" SING N SAM "O3'" "HO3'" SING N SAM "C2'" "O2'" SING N SAM "C2'" "C1'" SING N SAM "C2'" "H2'" SING N SAM "O2'" "HO2'" SING N SAM "C1'" N9 SING N SAM "C1'" "H1'" SING N SAM N9 C8 SING Y SAM N9 C4 SING Y SAM C8 N7 DOUB Y SAM C8 H8 SING N SAM N7 C5 SING Y SAM C5 C6 SING Y SAM C5 C4 DOUB Y SAM C6 N6 SING N SAM C6 N1 DOUB Y SAM N6 HN61 SING N SAM N6 HN62 SING N SAM N1 C2 SING Y SAM C2 N3 DOUB Y SAM C2 H2 SING N SAM N3 C4 SING Y # 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.condition_hbond_1_atom _atom_site.annotation_src-component_1_atom _atom_site.mask_expsegmin_1_residue _atom_site.mask_index_1_residue _atom_site.annotation_expsegmax_1_residue _atom_site.mask_coordinate_1_atom _atom_site.mask_expsegmax_1_residue _atom_site.mask_sequence_1_residue _atom_site.condition_index-group_1_token _atom_site.annotation_expsegmin_1_residue _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 . 150-150 A 1 1 . 1 150-150 A UNK nan 0.0 ? 0 . True True 150 False True False 1 150 0 nan nan nan 1 1 HETATM N N . SAM B 0 386 . 386 SAM B N 32.71 1.0 ? 0 SAM False True -1 False False True 0 -1 1 0.0 0.0 0.0 1 2 HETATM C CA . SAM B 0 386 . 386 SAM B CA 30.57 1.0 ? 0 SAM False True -1 False False True 0 -1 2 0.0 0.0 0.0 1 3 HETATM C C . SAM B 0 386 . 386 SAM B C 32.74 1.0 ? 0 SAM False True -1 False False True 0 -1 3 0.0 0.0 0.0 1 4 HETATM O O . SAM B 0 386 . 386 SAM B O 33.69 1.0 ? 0 SAM False True -1 False False True 0 -1 4 0.0 0.0 0.0 1 5 HETATM O OXT . SAM B 0 386 . 386 SAM B OXT 30.33 1.0 -1 0 SAM False True -1 False False True 0 -1 5 0.0 0.0 0.0 1 6 HETATM C CB . SAM B 0 386 . 386 SAM B CB 28.33 1.0 ? 0 SAM False True -1 False False True 0 -1 6 0.0 0.0 0.0 1 7 HETATM C CG . SAM B 0 386 . 386 SAM B CG 25.65 1.0 ? 0 SAM False True -1 False False True 0 -1 7 0.0 0.0 0.0 1 8 HETATM S SD . SAM B 0 386 . 386 SAM B SD 24.65 1.0 +1 0 SAM False True -1 False False True 0 -1 8 0.0 0.0 0.0 1 9 HETATM C CE . SAM B 0 386 . 386 SAM B CE 29.63 1.0 ? 0 SAM False True -1 False False True 0 -1 9 0.0 0.0 0.0 1 10 HETATM C "C5'" . SAM B 0 386 . 386 SAM B "C5'" 22.38 1.0 ? 0 SAM False True -1 False False True 0 -1 10 0.0 0.0 0.0 1 11 HETATM C "C4'" . SAM B 0 386 . 386 SAM B "C4'" 19.58 1.0 ? 0 SAM False True -1 False False True 0 -1 11 0.0 0.0 0.0 1 12 HETATM O "O4'" . SAM B 0 386 . 386 SAM B "O4'" 17.85 1.0 ? 0 SAM False True -1 False False True 0 -1 12 0.0 0.0 0.0 1 13 HETATM C "C3'" . SAM B 0 386 . 386 SAM B "C3'" 17.85 1.0 ? 0 SAM False True -1 False False True 0 -1 13 0.0 0.0 0.0 1 14 HETATM O "O3'" . SAM B 0 386 . 386 SAM B "O3'" 18.49 1.0 ? 0 SAM False True -1 False False True 0 -1 14 0.0 0.0 0.0 1 15 HETATM C "C2'" . SAM B 0 386 . 386 SAM B "C2'" 17.07 1.0 ? 0 SAM False True -1 False False True 0 -1 15 0.0 0.0 0.0 1 16 HETATM O "O2'" . SAM B 0 386 . 386 SAM B "O2'" 15.79 1.0 ? 0 SAM False True -1 False False True 0 -1 16 0.0 0.0 0.0 1 17 HETATM C "C1'" . SAM B 0 386 . 386 SAM B "C1'" 16.87 1.0 ? 0 SAM False True -1 False False True 0 -1 17 0.0 0.0 0.0 1 18 HETATM N N9 . SAM B 0 386 . 386 SAM B N9 16.27 1.0 ? 0 SAM False True -1 False False True 0 -1 18 0.0 0.0 0.0 1 19 HETATM C C8 . SAM B 0 386 . 386 SAM B C8 16.05 1.0 ? 0 SAM False True -1 False False True 0 -1 19 0.0 0.0 0.0 1 20 HETATM N N7 . SAM B 0 386 . 386 SAM B N7 16.11 1.0 ? 0 SAM False True -1 False False True 0 -1 20 0.0 0.0 0.0 1 21 HETATM C C5 . SAM B 0 386 . 386 SAM B C5 15.75 1.0 ? 0 SAM False True -1 False False True 0 -1 21 0.0 0.0 0.0 1 22 HETATM C C6 . SAM B 0 386 . 386 SAM B C6 15.89 1.0 ? 0 SAM False True -1 False False True 0 -1 22 0.0 0.0 0.0 1 23 HETATM N N6 . SAM B 0 386 . 386 SAM B N6 15.89 1.0 ? 0 SAM False True -1 False False True 0 -1 23 0.0 0.0 0.0 1 24 HETATM N N1 . SAM B 0 386 . 386 SAM B N1 15.05 1.0 ? 0 SAM False True -1 False False True 0 -1 24 0.0 0.0 0.0 1 25 HETATM C C2 . SAM B 0 386 . 386 SAM B C2 15.89 1.0 ? 0 SAM False True -1 False False True 0 -1 25 0.0 0.0 0.0 1 26 HETATM N N3 . SAM B 0 386 . 386 SAM B N3 15.52 1.0 ? 0 SAM False True -1 False False True 0 -1 26 0.0 0.0 0.0 1 27 HETATM C C4 . SAM B 0 386 . 386 SAM B C4 16.07 1.0 ? 0 SAM False True -1 False False True 0 -1 27 0.0 0.0 0.0 1 28 # _rfd_design.sampled_contig 150-150 # 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 SAM N N 0 N N -6.815000057220459 -0.4359999895095825 0.9390000104904175 SAM CA C 0 N N -6.177000045776367 0.8579999804496765 0.6610000133514404 SAM C C 0 N N -7.164000034332275 1.7669999599456787 -0.026000000536441803 SAM O O 0 N N -8.03499984741211 1.2949999570846558 -0.7369999885559082 SAM OXT O -1 N N -7.091000080108643 2.9739999771118164 0.12999999523162842 SAM CB C 0 N N -4.964000225067139 0.6439999938011169 -0.2460000067949295 SAM CG C 0 N N -3.9079999923706055 -0.17599999904632568 0.49900001287460327 SAM SD S 1 N N -2.4690001010894775 -0.42899999022483826 -0.5759999752044678 SAM CE C 0 N N -3.1029999256134033 -1.7510000467300415 -1.6440000534057617 SAM "C5'" C 0 N N -1.4129999876022339 -1.399999976158142 0.5339999794960022 SAM "C4'" C 0 N N -0.10300000011920929 -1.7410000562667847 -0.1770000010728836 SAM "O4'" O 0 N N 0.656000018119812 -0.5419999957084656 -0.40700000524520874 SAM "C3'" C 0 N N 0.7519999742507935 -2.6640000343322754 0.7129999995231628 SAM "O3'" O 0 N N 1.003999948501587 -3.9089999198913574 0.057999998331069946 SAM "C2'" C 0 N N 2.075000047683716 -1.8769999742507935 0.9100000262260437 SAM "O2'" O 0 N N 3.203000068664551 -2.750999927520752 0.8320000171661377 SAM "C1'" C 0 N N 2.049999952316284 -0.8960000276565552 -0.28999999165534973 SAM N9 N 0 Y N 2.861999988555908 0.28999999165534973 -0.006000000052154064 SAM C8 C 0 Y N 2.4260001182556152 1.4479999542236328 0.5669999718666077 SAM N7 N 0 Y N 3.4110000133514404 2.2920000553131104 0.6700000166893005 SAM C5 C 0 Y N 4.539000034332275 1.7309999465942383 0.1720000058412552 SAM C6 C 0 Y N 5.869999885559082 2.1549999713897705 0.02199999988079071 SAM N6 N 0 N N 6.263000011444092 3.4149999618530273 0.43799999356269836 SAM N1 N 0 Y N 6.74399995803833 1.3170000314712524 -0.5270000100135803 SAM C2 C 0 Y N 6.377999782562256 0.1120000034570694 -0.925000011920929 SAM N3 N 0 Y N 5.14300012588501 -0.3269999921321869 -0.8050000071525574 SAM C4 C 0 Y N 4.201000213623047 0.43799999356269836 -0.2630000114440918 SAM HN1 H 0 N N -7.6620001792907715 -0.23800000548362732 1.4490000009536743 SAM HN2 H 0 N N -7.09499979019165 -0.8190000057220459 0.04800000041723251 SAM HA H 0 N N -5.855000019073486 1.312999963760376 1.5980000495910645 SAM HB1 H 0 N N -4.543000221252441 1.6100000143051147 -0.5239999890327454 SAM HB2 H 0 N N -5.270999908447266 0.10899999737739563 -1.1449999809265137 SAM HG1 H 0 N N -4.328000068664551 -1.1419999599456787 0.777999997138977 SAM HG2 H 0 N N -3.5999999046325684 0.35899999737739563 1.3980000019073486 SAM HE1 H 0 N N -2.3389999866485596 -2.0299999713897705 -2.369999885559082 SAM HE2 H 0 N N -3.3589999675750732 -2.61899995803833 -1.034999966621399 SAM HE3 H 0 N N -3.992000102996826 -1.399999976158142 -2.1689999103546143 SAM "H5'1" H 0 N N -1.1990000009536743 -0.8190000057220459 1.4320000410079956 SAM "H5'2" H 0 N N -1.9270000457763672 -2.319999933242798 0.8109999895095825 SAM "H4'" H 0 N N -0.3140000104904175 -2.2339999675750732 -1.1269999742507935 SAM "H3'" H 0 N N 0.26100000739097595 -2.8310000896453857 1.6720000505447388 SAM "HO3'" H 0 N N 1.590000033378601 -4.415999889373779 0.6370000243186951 SAM "H2'" H 0 N N 2.069000005722046 -1.3359999656677246 1.8559999465942383 SAM "HO2'" H 0 N N 3.1600000858306885 -3.3329999446868896 1.6030000448226929 SAM "H1'" H 0 N N 2.3989999294281006 -1.3899999856948853 -1.1970000267028809 SAM H8 H 0 N N 1.4119999408721924 1.6369999647140503 0.8870000243186951 SAM HN61 H 0 N N 5.616000175476074 4.017000198364258 0.8370000123977661 SAM HN62 H 0 N N 7.184999942779541 3.696000099182129 0.32899999618530273 SAM H2 H 0 N N 7.119999885559082 -0.5370000004768372 -1.3669999837875366 150-150 UNK X 0 N N nan nan nan #