data_9JXT # _model_server_result.job_id RHHrbXWJS2ldMmYsm23kWQ _model_server_result.datetime_utc '2025-07-20 16:26:09' _model_server_result.server_version 0.9.12 _model_server_result.query_name ligand _model_server_result.source_id pdb-bcif _model_server_result.entry_id 9jxt # _model_server_params.name atom_site _model_server_params.value '{"label_asym_id":"B","auth_seq_id":501}' # _entry.id 9JXT # _exptl.entry_id 9JXT _exptl.method 'X-RAY DIFFRACTION' # _entity.details ? _entity.formula_weight 106.12 _entity.id 2 _entity.src_method syn _entity.type non-polymer _entity.pdbx_description DI(HYDROXYETHYL)ETHER _entity.pdbx_number_of_molecules 1 _entity.pdbx_parent_entity_id . _entity.pdbx_mutation ? _entity.pdbx_fragment ? _entity.pdbx_ec ? # _cell.angle_alpha 90 _cell.angle_beta 90 _cell.angle_gamma 120 _cell.entry_id 9JXT _cell.length_a 92.7 _cell.length_b 92.7 _cell.length_c 128.32 _cell.Z_PDB 6 _cell.pdbx_unique_axis ? # _symmetry.entry_id 9JXT _symmetry.cell_setting ? _symmetry.Int_Tables_number 152 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 31 2 1' # _pdbx_struct_assembly.method_details PISA _pdbx_struct_assembly.oligomeric_details dimeric _pdbx_struct_assembly.oligomeric_count 2 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.id 1 # _pdbx_struct_assembly_gen.asym_id_list A,B,C,D _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1,2 # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1 0 0 0 1 0 0 0 1 0 0 0 2 'crystal symmetry operation' 5_554 x-y,-y,-z-1/3 1 0 0 0 -1 0 0 0 -1 0 0 -42.773333 # _struct_asym.details ? _struct_asym.entity_id 2 _struct_asym.id B _struct_asym.pdbx_modified N _struct_asym.pdbx_blank_PDB_chainid_flag N # _chem_comp.formula 'C4 H10 O3' _chem_comp.formula_weight 106.12 _chem_comp.id PEG _chem_comp.mon_nstd_flag . _chem_comp.name DI(HYDROXYETHYL)ETHER _chem_comp.type non-polymer _chem_comp.pdbx_synonyms ? # loop_ _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.comp_id _chem_comp_bond.value_order _chem_comp_bond.pdbx_ordinal _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_aromatic_flag C1 O1 PEG sing 272 n n C1 C2 PEG sing 273 n n C1 H11 PEG sing 274 n n C1 H12 PEG sing 275 n n O1 HO1 PEG sing 276 n n C2 O2 PEG sing 277 n n C2 H21 PEG sing 278 n n C2 H22 PEG sing 279 n n O2 C3 PEG sing 280 n n C3 C4 PEG sing 281 n n C3 H31 PEG sing 282 n n C3 H32 PEG sing 283 n n C4 O4 PEG sing 284 n n C4 H41 PEG sing 285 n n C4 H42 PEG sing 286 n n O4 HO4 PEG sing 287 n n # _atom_sites.entry_id 9JXT _atom_sites.fract_transf_matrix[1][1] 0.010787 _atom_sites.fract_transf_matrix[1][2] 0.006228 _atom_sites.fract_transf_matrix[1][3] 0 _atom_sites.fract_transf_matrix[2][1] 0 _atom_sites.fract_transf_matrix[2][2] 0.012456 _atom_sites.fract_transf_matrix[2][3] 0 _atom_sites.fract_transf_matrix[3][1] 0 _atom_sites.fract_transf_matrix[3][2] 0 _atom_sites.fract_transf_matrix[3][3] 0.007793 _atom_sites.fract_transf_vector[1] 0 _atom_sites.fract_transf_vector[2] 0 _atom_sites.fract_transf_vector[3] 0 # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 PEG A 1 501 509 PEG PEG . C 3 A1L40 A 1 502 510 A1L40 VPO . D 4 HOH A 1 601 106 HOH HOH . D 4 HOH A 2 602 17 HOH HOH . D 4 HOH A 3 603 66 HOH HOH . D 4 HOH A 4 604 75 HOH HOH . D 4 HOH A 5 605 48 HOH HOH . D 4 HOH A 6 606 94 HOH HOH . D 4 HOH A 7 607 40 HOH HOH . D 4 HOH A 8 608 55 HOH HOH . D 4 HOH A 9 609 110 HOH HOH . D 4 HOH A 10 610 67 HOH HOH . D 4 HOH A 11 611 128 HOH HOH . D 4 HOH A 12 612 97 HOH HOH . D 4 HOH A 13 613 54 HOH HOH . D 4 HOH A 14 614 154 HOH HOH . D 4 HOH A 15 615 87 HOH HOH . D 4 HOH A 16 616 114 HOH HOH . D 4 HOH A 17 617 6 HOH HOH . D 4 HOH A 18 618 28 HOH HOH . D 4 HOH A 19 619 39 HOH HOH . D 4 HOH A 20 620 21 HOH HOH . D 4 HOH A 21 621 49 HOH HOH . D 4 HOH A 22 622 132 HOH HOH . D 4 HOH A 23 623 95 HOH HOH . D 4 HOH A 24 624 50 HOH HOH . D 4 HOH A 25 625 96 HOH HOH . D 4 HOH A 26 626 35 HOH HOH . D 4 HOH A 27 627 14 HOH HOH . D 4 HOH A 28 628 62 HOH HOH . D 4 HOH A 29 629 134 HOH HOH . D 4 HOH A 30 630 88 HOH HOH . D 4 HOH A 31 631 26 HOH HOH . D 4 HOH A 32 632 82 HOH HOH . D 4 HOH A 33 633 38 HOH HOH . D 4 HOH A 34 634 124 HOH HOH . D 4 HOH A 35 635 108 HOH HOH . D 4 HOH A 36 636 13 HOH HOH . D 4 HOH A 37 637 79 HOH HOH . D 4 HOH A 38 638 24 HOH HOH . D 4 HOH A 39 639 140 HOH HOH . D 4 HOH A 40 640 2 HOH HOH . D 4 HOH A 41 641 111 HOH HOH . D 4 HOH A 42 642 78 HOH HOH . D 4 HOH A 43 643 118 HOH HOH . D 4 HOH A 44 644 44 HOH HOH . D 4 HOH A 45 645 32 HOH HOH . D 4 HOH A 46 646 58 HOH HOH . D 4 HOH A 47 647 68 HOH HOH . D 4 HOH A 48 648 33 HOH HOH . D 4 HOH A 49 649 81 HOH HOH . D 4 HOH A 50 650 73 HOH HOH . D 4 HOH A 51 651 61 HOH HOH . D 4 HOH A 52 652 80 HOH HOH . D 4 HOH A 53 653 8 HOH HOH . D 4 HOH A 54 654 72 HOH HOH . D 4 HOH A 55 655 137 HOH HOH . D 4 HOH A 56 656 51 HOH HOH . D 4 HOH A 57 657 31 HOH HOH . D 4 HOH A 58 658 122 HOH HOH . D 4 HOH A 59 659 120 HOH HOH . D 4 HOH A 60 660 162 HOH HOH . D 4 HOH A 61 661 36 HOH HOH . D 4 HOH A 62 662 63 HOH HOH . D 4 HOH A 63 663 12 HOH HOH . D 4 HOH A 64 664 70 HOH HOH . D 4 HOH A 65 665 130 HOH HOH . D 4 HOH A 66 666 29 HOH HOH . D 4 HOH A 67 667 119 HOH HOH . D 4 HOH A 68 668 143 HOH HOH . D 4 HOH A 69 669 37 HOH HOH . D 4 HOH A 70 670 43 HOH HOH . D 4 HOH A 71 671 113 HOH HOH . D 4 HOH A 72 672 18 HOH HOH . D 4 HOH A 73 673 102 HOH HOH . D 4 HOH A 74 674 42 HOH HOH . D 4 HOH A 75 675 9 HOH HOH . D 4 HOH A 76 676 76 HOH HOH . D 4 HOH A 77 677 47 HOH HOH . D 4 HOH A 78 678 127 HOH HOH . D 4 HOH A 79 679 141 HOH HOH . D 4 HOH A 80 680 138 HOH HOH . D 4 HOH A 81 681 22 HOH HOH . D 4 HOH A 82 682 64 HOH HOH . D 4 HOH A 83 683 15 HOH HOH . D 4 HOH A 84 684 57 HOH HOH . D 4 HOH A 85 685 69 HOH HOH . D 4 HOH A 86 686 152 HOH HOH . D 4 HOH A 87 687 99 HOH HOH . D 4 HOH A 88 688 131 HOH HOH . D 4 HOH A 89 689 20 HOH HOH . D 4 HOH A 90 690 52 HOH HOH . D 4 HOH A 91 691 135 HOH HOH . D 4 HOH A 92 692 19 HOH HOH . D 4 HOH A 93 693 4 HOH HOH . D 4 HOH A 94 694 23 HOH HOH . D 4 HOH A 95 695 129 HOH HOH . D 4 HOH A 96 696 136 HOH HOH . D 4 HOH A 97 697 84 HOH HOH . D 4 HOH A 98 698 98 HOH HOH . D 4 HOH A 99 699 125 HOH HOH . D 4 HOH A 100 700 46 HOH HOH . D 4 HOH A 101 701 11 HOH HOH . D 4 HOH A 102 702 45 HOH HOH . D 4 HOH A 103 703 53 HOH HOH . D 4 HOH A 104 704 60 HOH HOH . D 4 HOH A 105 705 85 HOH HOH . D 4 HOH A 106 706 91 HOH HOH . D 4 HOH A 107 707 100 HOH HOH . D 4 HOH A 108 708 101 HOH HOH . D 4 HOH A 109 709 93 HOH HOH . D 4 HOH A 110 710 41 HOH HOH . D 4 HOH A 111 711 56 HOH HOH . D 4 HOH A 112 712 30 HOH HOH . D 4 HOH A 113 713 86 HOH HOH . D 4 HOH A 114 714 107 HOH HOH . D 4 HOH A 115 715 133 HOH HOH . D 4 HOH A 116 716 74 HOH HOH . D 4 HOH A 117 717 25 HOH HOH . D 4 HOH A 118 718 151 HOH HOH . D 4 HOH A 119 719 10 HOH HOH . D 4 HOH A 120 720 155 HOH HOH . D 4 HOH A 121 721 7 HOH HOH . D 4 HOH A 122 722 16 HOH HOH . D 4 HOH A 123 723 146 HOH HOH . D 4 HOH A 124 724 156 HOH HOH . D 4 HOH A 125 725 147 HOH HOH . D 4 HOH A 126 726 65 HOH HOH . D 4 HOH A 127 727 83 HOH HOH . D 4 HOH A 128 728 117 HOH HOH . D 4 HOH A 129 729 89 HOH HOH . D 4 HOH A 130 730 3 HOH HOH . D 4 HOH A 131 731 149 HOH HOH . D 4 HOH A 132 732 77 HOH HOH . D 4 HOH A 133 733 92 HOH HOH . D 4 HOH A 134 734 1 HOH HOH . D 4 HOH A 135 735 105 HOH HOH . D 4 HOH A 136 736 145 HOH HOH . D 4 HOH A 137 737 157 HOH HOH . D 4 HOH A 138 738 112 HOH HOH . D 4 HOH A 139 739 27 HOH HOH . D 4 HOH A 140 740 150 HOH HOH . D 4 HOH A 141 741 71 HOH HOH . D 4 HOH A 142 742 123 HOH HOH . D 4 HOH A 143 743 90 HOH HOH . D 4 HOH A 144 744 5 HOH HOH . D 4 HOH A 145 745 148 HOH HOH . D 4 HOH A 146 746 163 HOH HOH . D 4 HOH A 147 747 164 HOH HOH . D 4 HOH A 148 748 116 HOH HOH . D 4 HOH A 149 749 34 HOH HOH . D 4 HOH A 150 750 115 HOH HOH . D 4 HOH A 151 751 121 HOH HOH . D 4 HOH A 152 752 104 HOH HOH . D 4 HOH A 153 753 59 HOH HOH . D 4 HOH A 154 754 144 HOH HOH . D 4 HOH A 155 755 103 HOH HOH . D 4 HOH A 156 756 142 HOH HOH . D 4 HOH A 157 757 126 HOH HOH . D 4 HOH A 158 758 109 HOH HOH . D 4 HOH A 159 759 161 HOH HOH . D 4 HOH A 160 760 153 HOH HOH . D 4 HOH A 161 761 159 HOH HOH . D 4 HOH A 162 762 139 HOH HOH . D 4 HOH A 163 763 158 HOH HOH . D 4 HOH A 164 764 160 HOH HOH . # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_atom_id _atom_site.auth_comp_id _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num HETATM 1 C C1 PEG . . . B 2 -22.574 22.598 -10.883 1 54.65 ? C1 PEG 501 A 1 HETATM 2 O O1 PEG . . . B 2 -23.003 23.354 -9.756 1 52.78 ? O1 PEG 501 A 1 HETATM 3 C C2 PEG . . . B 2 -21.292 21.877 -10.635 1 60.28 ? C2 PEG 501 A 1 HETATM 4 O O2 PEG . . . B 2 -21.353 21.268 -9.342 1 76.05 ? O2 PEG 501 A 1 HETATM 5 C C3 PEG . . . B 2 -20.165 20.557 -8.991 1 70.39 ? C3 PEG 501 A 1 HETATM 6 C C4 PEG . . . B 2 -20.405 19.749 -7.747 1 71.58 ? C4 PEG 501 A 1 HETATM 7 O O4 PEG . . . B 2 -20.939 20.541 -6.682 1 80.81 ? O4 PEG 501 A 1 # _model_server_stats.io_time_ms 77 _model_server_stats.parse_time_ms 11 _model_server_stats.create_model_time_ms 7 _model_server_stats.query_time_ms 329 _model_server_stats.encode_time_ms 10 _model_server_stats.element_count 7 #