Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
50874 | 2k3u RC | 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_