NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
50874 | 2k3u | 15778 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 32 |
data_2k3u_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2k3u _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_2k3u 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2k3u _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2k3u "Master copy" parsed_2k3u stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2k3u _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 2k3u.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k3u 1 1 2k3u.mr . . XPLOR/CNS 2 distance NOE ambi 3255 parsed_2k3u 1 1 2k3u.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 32 parsed_2k3u 1 1 2k3u.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2k3u 1 1 2k3u.mr . . XPLOR/CNS 5 distance NOE ambi 0 parsed_2k3u 1 1 2k3u.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k3u 1 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2k3u _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type "hydrogen bond" _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 3 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_tree.Constraint_ID _Dist_constraint_tree.Node_ID _Dist_constraint_tree.Down_node_ID _Dist_constraint_tree.Right_node_ID _Dist_constraint_tree.Logic_operation _Dist_constraint_tree.Entry_ID _Dist_constraint_tree.Distance_constraint_list_ID 1 1 . . . parsed_2k3u 1 2 1 . . . parsed_2k3u 1 3 1 . . . parsed_2k3u 1 4 1 . . . parsed_2k3u 1 5 1 . . . parsed_2k3u 1 6 1 . . . parsed_2k3u 1 7 1 . . . parsed_2k3u 1 8 1 . . . parsed_2k3u 1 9 1 . . . parsed_2k3u 1 10 1 . . . parsed_2k3u 1 11 1 . . . parsed_2k3u 1 12 1 . . . parsed_2k3u 1 13 1 . . . parsed_2k3u 1 14 1 . . . parsed_2k3u 1 15 1 . . . parsed_2k3u 1 16 1 . . . parsed_2k3u 1 17 1 . . . parsed_2k3u 1 18 1 . . . parsed_2k3u 1 19 1 . . . parsed_2k3u 1 20 1 . . . parsed_2k3u 1 21 1 . . . parsed_2k3u 1 22 1 . . . parsed_2k3u 1 23 1 . . . parsed_2k3u 1 24 1 . . . parsed_2k3u 1 25 1 . . . parsed_2k3u 1 26 1 . . . parsed_2k3u 1 27 1 . . . parsed_2k3u 1 28 1 . . . parsed_2k3u 1 29 1 . . . parsed_2k3u 1 30 1 . . . parsed_2k3u 1 31 1 . . . parsed_2k3u 1 32 1 . . . parsed_2k3u 1 stop_ loop_ _Dist_constraint.Tree_node_member_constraint_ID _Dist_constraint.Tree_node_member_node_ID _Dist_constraint.Constraint_tree_node_member_ID _Dist_constraint.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_ID _Dist_constraint.Auth_asym_ID _Dist_constraint.Auth_seq_ID _Dist_constraint.Auth_comp_ID _Dist_constraint.Auth_atom_ID _Dist_constraint.Entry_ID _Dist_constraint.Distance_constraint_list_ID 1 1 1 . . . . . . . . . 66 . HN parsed_2k3u 1 1 1 2 . . . . . . . . . 70 . O parsed_2k3u 1 2 1 1 . . . . . . . . . 66 . N parsed_2k3u 1 2 1 2 . . . . . . . . . 70 . O parsed_2k3u 1 3 1 1 . . . . . . . . . 72 . HN parsed_2k3u 1 3 1 2 . . . . . . . . . 64 . O parsed_2k3u 1 4 1 1 . . . . . . . . . 72 . N parsed_2k3u 1 4 1 2 . . . . . . . . . 64 . O parsed_2k3u 1 5 1 1 . . . . . . . . . 64 . HN parsed_2k3u 1 5 1 2 . . . . . . . . . 72 . O parsed_2k3u 1 6 1 1 . . . . . . . . . 64 . N parsed_2k3u 1 6 1 2 . . . . . . . . . 72 . O parsed_2k3u 1 7 1 1 . . . . . . . . . 74 . HN parsed_2k3u 1 7 1 2 . . . . . . . . . 62 . O parsed_2k3u 1 8 1 1 . . . . . . . . . 74 . N parsed_2k3u 1 8 1 2 . . . . . . . . . 62 . O parsed_2k3u 1 9 1 1 . . . . . . . . . 62 . HN parsed_2k3u 1 9 1 2 . . . . . . . . . 74 . O parsed_2k3u 1 10 1 1 . . . . . . . . . 62 . N parsed_2k3u 1 10 1 2 . . . . . . . . . 74 . O parsed_2k3u 1 11 1 1 . . . . . . . . . 95 . HN parsed_2k3u 1 11 1 2 . . . . . . . . . 65 . O parsed_2k3u 1 12 1 1 . . . . . . . . . 95 . N parsed_2k3u 1 12 1 2 . . . . . . . . . 65 . O parsed_2k3u 1 13 1 1 . . . . . . . . . 65 . HN parsed_2k3u 1 13 1 2 . . . . . . . . . 95 . O parsed_2k3u 1 14 1 1 . . . . . . . . . 65 . N parsed_2k3u 1 14 1 2 . . . . . . . . . 95 . O parsed_2k3u 1 15 1 1 . . . . . . . . . 97 . HN parsed_2k3u 1 15 1 2 . . . . . . . . . 63 . O parsed_2k3u 1 16 1 1 . . . . . . . . . 97 . N parsed_2k3u 1 16 1 2 . . . . . . . . . 63 . O parsed_2k3u 1 17 1 1 . . . . . . . . . 63 . HN parsed_2k3u 1 17 1 2 . . . . . . . . . 97 . O parsed_2k3u 1 18 1 1 . . . . . . . . . 63 . N parsed_2k3u 1 18 1 2 . . . . . . . . . 97 . O parsed_2k3u 1 19 1 1 . . . . . . . . . 112 . HN parsed_2k3u 1 19 1 2 . . . . . . . . . 94 . O parsed_2k3u 1 20 1 1 . . . . . . . . . 112 . N parsed_2k3u 1 20 1 2 . . . . . . . . . 94 . O parsed_2k3u 1 21 1 1 . . . . . . . . . 96 . HN parsed_2k3u 1 21 1 2 . . . . . . . . . 110 . O parsed_2k3u 1 22 1 1 . . . . . . . . . 96 . N parsed_2k3u 1 22 1 2 . . . . . . . . . 110 . O parsed_2k3u 1 23 1 1 . . . . . . . . . 110 . HN parsed_2k3u 1 23 1 2 . . . . . . . . . 96 . O parsed_2k3u 1 24 1 1 . . . . . . . . . 110 . N parsed_2k3u 1 24 1 2 . . . . . . . . . 96 . O parsed_2k3u 1 25 1 1 . . . . . . . . . 98 . HN parsed_2k3u 1 25 1 2 . . . . . . . . . 108 . O parsed_2k3u 1 26 1 1 . . . . . . . . . 98 . N parsed_2k3u 1 26 1 2 . . . . . . . . . 108 . O parsed_2k3u 1 27 1 1 . . . . . . . . . 22 . HN parsed_2k3u 1 27 1 2 . . . . . . . . . 104 . O parsed_2k3u 1 28 1 1 . . . . . . . . . 22 . N parsed_2k3u 1 28 1 2 . . . . . . . . . 104 . O parsed_2k3u 1 29 1 1 . . . . . . . . . 106 . HN parsed_2k3u 1 29 1 2 . . . . . . . . . 20 . O parsed_2k3u 1 30 1 1 . . . . . . . . . 106 . N parsed_2k3u 1 30 1 2 . . . . . . . . . 20 . O parsed_2k3u 1 31 1 1 . . . . . . . . . 109 . HN parsed_2k3u 1 31 1 2 . . . . . . . . . 13 . O parsed_2k3u 1 32 1 1 . . . . . . . . . 109 . N parsed_2k3u 1 32 1 2 . . . . . . . . . 13 . O parsed_2k3u 1 stop_ loop_ _Dist_constraint_value.Constraint_ID _Dist_constraint_value.Tree_node_ID _Dist_constraint_value.Source_experiment_ID _Dist_constraint_value.Spectral_peak_ID _Dist_constraint_value.Intensity_val _Dist_constraint_value.Intensity_lower_val_err _Dist_constraint_value.Intensity_upper_val_err _Dist_constraint_value.Distance_val _Dist_constraint_value.Distance_lower_bound_val _Dist_constraint_value.Distance_upper_bound_val _Dist_constraint_value.Entry_ID _Dist_constraint_value.Distance_constraint_list_ID 1 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 2 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 3 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 4 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 5 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 6 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 7 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 8 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 9 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 10 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 11 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 12 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 13 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 14 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 15 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 16 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 17 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 18 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 19 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 20 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 21 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 22 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 23 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 24 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 25 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 26 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 27 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 28 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 29 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 30 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 31 1 . . . . . 1.80 1.80 2.20 parsed_2k3u 1 32 1 . . . . . 2.70 2.70 3.10 parsed_2k3u 1 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 ; EOF! Hydrogen bonds of the core betasheet fold in the CHIPS-C5aR(P7-28S)complex Hydrogen-bond pairs taken directly from the topology of the similar structure of free CHIPS. Chemical shifts data indicate similar betastrand hydrogen-bond pairing of free and complexed CHIPS. ; 1 1 7 2 parsed_2k3u 1 2 ; Extra hydrogen bonds of amide hydrogen bonds that belong to amide protons that show large observed proton (and nitrogen 15N) shifts going from an unbound state to a bound state in the complex. The restraints are in agreement with the structure of the complex determined without these additional hydrogen-bonds. The extra hydrogen-bonds serve only to keep the amide proton within hydrogen-bond distance of the carbonyl oxygen atom, because with only use of an upper limit in intermolecular distance restraints this is not sufficient enough for good structural convergence during simulated annealing docking. ; 48 1 59 2 parsed_2k3u 1 stop_ save_
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