data_wwPDB_remediated_restraints_file_for_PDB_entry_1kbh

# This wwPDB archive file contains, for PDB entry 1kbh:
#
# - Sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the NMR restraints share the same atom names as in the coordinate 
# file, and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated as part of the wwPDB at the BioMagResBank (BMRB) in
# collaboration with the PDBe (formerly MSD) group at the European
# Bioinformatics Institute (EBI) and the CMBI/IMM group at the Radboud
# University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389–396.


save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            rr_1kbh
   _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 1kbh"
   _Entry.NMR_STAR_version              3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 1kbh"

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               rr_1kbh
   _Assembly.ID                     1
   _Assembly.Name                   1kbh
   _Assembly.Number_of_components   2
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             0
   _Assembly.Non_standard_bonds     no
   _Assembly.Paramagnetic           no
   _Assembly.Thiol_state           "not present"
   _Assembly.Molecular_mass         11660.1421

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1 "nuclear receptor coactivator" 1 $nuclear_receptor_coactivator A . no . . . . . . rr_1kbh 1 
      2 "CREB BINDING PROTEIN"         2 $CREB_BINDING_PROTEIN         B . no . . . . . . rr_1kbh 1 

   stop_

save_


save_nuclear_receptor_coactivator
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      nuclear_receptor_coactivator
   _Entity.Entry_ID                          rr_1kbh
   _Entity.ID                                1
   _Entity.Name                              nuclear_receptor_coactivator
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code      
;
EGQSDERALLDQLHTLLSNT
DATGLEEIDRALGIPELVNQ
GQALEPK
;
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                47
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "not present"
   _Entity.Parent_entity_ID                  1
   _Entity.Formula_weight                    5092.5279

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

       1 . GLU . rr_1kbh 1 
       2 . GLY . rr_1kbh 1 
       3 . GLN . rr_1kbh 1 
       4 . SER . rr_1kbh 1 
       5 . ASP . rr_1kbh 1 
       6 . GLU . rr_1kbh 1 
       7 . ARG . rr_1kbh 1 
       8 . ALA . rr_1kbh 1 
       9 . LEU . rr_1kbh 1 
      10 . LEU . rr_1kbh 1 
      11 . ASP . rr_1kbh 1 
      12 . GLN . rr_1kbh 1 
      13 . LEU . rr_1kbh 1 
      14 . HIS . rr_1kbh 1 
      15 . THR . rr_1kbh 1 
      16 . LEU . rr_1kbh 1 
      17 . LEU . rr_1kbh 1 
      18 . SER . rr_1kbh 1 
      19 . ASN . rr_1kbh 1 
      20 . THR . rr_1kbh 1 
      21 . ASP . rr_1kbh 1 
      22 . ALA . rr_1kbh 1 
      23 . THR . rr_1kbh 1 
      24 . GLY . rr_1kbh 1 
      25 . LEU . rr_1kbh 1 
      26 . GLU . rr_1kbh 1 
      27 . GLU . rr_1kbh 1 
      28 . ILE . rr_1kbh 1 
      29 . ASP . rr_1kbh 1 
      30 . ARG . rr_1kbh 1 
      31 . ALA . rr_1kbh 1 
      32 . LEU . rr_1kbh 1 
      33 . GLY . rr_1kbh 1 
      34 . ILE . rr_1kbh 1 
      35 . PRO . rr_1kbh 1 
      36 . GLU . rr_1kbh 1 
      37 . LEU . rr_1kbh 1 
      38 . VAL . rr_1kbh 1 
      39 . ASN . rr_1kbh 1 
      40 . GLN . rr_1kbh 1 
      41 . GLY . rr_1kbh 1 
      42 . GLN . rr_1kbh 1 
      43 . ALA . rr_1kbh 1 
      44 . LEU . rr_1kbh 1 
      45 . GLU . rr_1kbh 1 
      46 . PRO . rr_1kbh 1 
      47 . LYS . rr_1kbh 1 

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      . GLU  1  1 rr_1kbh 1 
      . GLY  2  2 rr_1kbh 1 
      . GLN  3  3 rr_1kbh 1 
      . SER  4  4 rr_1kbh 1 
      . ASP  5  5 rr_1kbh 1 
      . GLU  6  6 rr_1kbh 1 
      . ARG  7  7 rr_1kbh 1 
      . ALA  8  8 rr_1kbh 1 
      . LEU  9  9 rr_1kbh 1 
      . LEU 10 10 rr_1kbh 1 
      . ASP 11 11 rr_1kbh 1 
      . GLN 12 12 rr_1kbh 1 
      . LEU 13 13 rr_1kbh 1 
      . HIS 14 14 rr_1kbh 1 
      . THR 15 15 rr_1kbh 1 
      . LEU 16 16 rr_1kbh 1 
      . LEU 17 17 rr_1kbh 1 
      . SER 18 18 rr_1kbh 1 
      . ASN 19 19 rr_1kbh 1 
      . THR 20 20 rr_1kbh 1 
      . ASP 21 21 rr_1kbh 1 
      . ALA 22 22 rr_1kbh 1 
      . THR 23 23 rr_1kbh 1 
      . GLY 24 24 rr_1kbh 1 
      . LEU 25 25 rr_1kbh 1 
      . GLU 26 26 rr_1kbh 1 
      . GLU 27 27 rr_1kbh 1 
      . ILE 28 28 rr_1kbh 1 
      . ASP 29 29 rr_1kbh 1 
      . ARG 30 30 rr_1kbh 1 
      . ALA 31 31 rr_1kbh 1 
      . LEU 32 32 rr_1kbh 1 
      . GLY 33 33 rr_1kbh 1 
      . ILE 34 34 rr_1kbh 1 
      . PRO 35 35 rr_1kbh 1 
      . GLU 36 36 rr_1kbh 1 
      . LEU 37 37 rr_1kbh 1 
      . VAL 38 38 rr_1kbh 1 
      . ASN 39 39 rr_1kbh 1 
      . GLN 40 40 rr_1kbh 1 
      . GLY 41 41 rr_1kbh 1 
      . GLN 42 42 rr_1kbh 1 
      . ALA 43 43 rr_1kbh 1 
      . LEU 44 44 rr_1kbh 1 
      . GLU 45 45 rr_1kbh 1 
      . PRO 46 46 rr_1kbh 1 
      . LYS 47 47 rr_1kbh 1 

   stop_

save_


save_CREB_BINDING_PROTEIN
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      CREB_BINDING_PROTEIN
   _Entity.Entry_ID                          rr_1kbh
   _Entity.ID                                2
   _Entity.Name                              CREB_BINDING_PROTEIN
   _Entity.Type                              polymer
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_strand_ID                 B
   _Entity.Polymer_seq_one_letter_code      
;
PNRSISPSALQDLLRTLKSP
SSPQQQQQVLNILKSNPQLM
AAFIKQRTAKYVANQPGMQ
;
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Number_of_monomers                59
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      "not present"
   _Entity.Parent_entity_ID                  2
   _Entity.Formula_weight                    6567.6142

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

       1 . PRO . rr_1kbh 2 
       2 . ASN . rr_1kbh 2 
       3 . ARG . rr_1kbh 2 
       4 . SER . rr_1kbh 2 
       5 . ILE . rr_1kbh 2 
       6 . SER . rr_1kbh 2 
       7 . PRO . rr_1kbh 2 
       8 . SER . rr_1kbh 2 
       9 . ALA . rr_1kbh 2 
      10 . LEU . rr_1kbh 2 
      11 . GLN . rr_1kbh 2 
      12 . ASP . rr_1kbh 2 
      13 . LEU . rr_1kbh 2 
      14 . LEU . rr_1kbh 2 
      15 . ARG . rr_1kbh 2 
      16 . THR . rr_1kbh 2 
      17 . LEU . rr_1kbh 2 
      18 . LYS . rr_1kbh 2 
      19 . SER . rr_1kbh 2 
      20 . PRO . rr_1kbh 2 
      21 . SER . rr_1kbh 2 
      22 . SER . rr_1kbh 2 
      23 . PRO . rr_1kbh 2 
      24 . GLN . rr_1kbh 2 
      25 . GLN . rr_1kbh 2 
      26 . GLN . rr_1kbh 2 
      27 . GLN . rr_1kbh 2 
      28 . GLN . rr_1kbh 2 
      29 . VAL . rr_1kbh 2 
      30 . LEU . rr_1kbh 2 
      31 . ASN . rr_1kbh 2 
      32 . ILE . rr_1kbh 2 
      33 . LEU . rr_1kbh 2 
      34 . LYS . rr_1kbh 2 
      35 . SER . rr_1kbh 2 
      36 . ASN . rr_1kbh 2 
      37 . PRO . rr_1kbh 2 
      38 . GLN . rr_1kbh 2 
      39 . LEU . rr_1kbh 2 
      40 . MET . rr_1kbh 2 
      41 . ALA . rr_1kbh 2 
      42 . ALA . rr_1kbh 2 
      43 . PHE . rr_1kbh 2 
      44 . ILE . rr_1kbh 2 
      45 . LYS . rr_1kbh 2 
      46 . GLN . rr_1kbh 2 
      47 . ARG . rr_1kbh 2 
      48 . THR . rr_1kbh 2 
      49 . ALA . rr_1kbh 2 
      50 . LYS . rr_1kbh 2 
      51 . TYR . rr_1kbh 2 
      52 . VAL . rr_1kbh 2 
      53 . ALA . rr_1kbh 2 
      54 . ASN . rr_1kbh 2 
      55 . GLN . rr_1kbh 2 
      56 . PRO . rr_1kbh 2 
      57 . GLY . rr_1kbh 2 
      58 . MET . rr_1kbh 2 
      59 . GLN . rr_1kbh 2 

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      . PRO  1  1 rr_1kbh 2 
      . ASN  2  2 rr_1kbh 2 
      . ARG  3  3 rr_1kbh 2 
      . SER  4  4 rr_1kbh 2 
      . ILE  5  5 rr_1kbh 2 
      . SER  6  6 rr_1kbh 2 
      . PRO  7  7 rr_1kbh 2 
      . SER  8  8 rr_1kbh 2 
      . ALA  9  9 rr_1kbh 2 
      . LEU 10 10 rr_1kbh 2 
      . GLN 11 11 rr_1kbh 2 
      . ASP 12 12 rr_1kbh 2 
      . LEU 13 13 rr_1kbh 2 
      . LEU 14 14 rr_1kbh 2 
      . ARG 15 15 rr_1kbh 2 
      . THR 16 16 rr_1kbh 2 
      . LEU 17 17 rr_1kbh 2 
      . LYS 18 18 rr_1kbh 2 
      . SER 19 19 rr_1kbh 2 
      . PRO 20 20 rr_1kbh 2 
      . SER 21 21 rr_1kbh 2 
      . SER 22 22 rr_1kbh 2 
      . PRO 23 23 rr_1kbh 2 
      . GLN 24 24 rr_1kbh 2 
      . GLN 25 25 rr_1kbh 2 
      . GLN 26 26 rr_1kbh 2 
      . GLN 27 27 rr_1kbh 2 
      . GLN 28 28 rr_1kbh 2 
      . VAL 29 29 rr_1kbh 2 
      . LEU 30 30 rr_1kbh 2 
      . ASN 31 31 rr_1kbh 2 
      . ILE 32 32 rr_1kbh 2 
      . LEU 33 33 rr_1kbh 2 
      . LYS 34 34 rr_1kbh 2 
      . SER 35 35 rr_1kbh 2 
      . ASN 36 36 rr_1kbh 2 
      . PRO 37 37 rr_1kbh 2 
      . GLN 38 38 rr_1kbh 2 
      . LEU 39 39 rr_1kbh 2 
      . MET 40 40 rr_1kbh 2 
      . ALA 41 41 rr_1kbh 2 
      . ALA 42 42 rr_1kbh 2 
      . PHE 43 43 rr_1kbh 2 
      . ILE 44 44 rr_1kbh 2 
      . LYS 45 45 rr_1kbh 2 
      . GLN 46 46 rr_1kbh 2 
      . ARG 47 47 rr_1kbh 2 
      . THR 48 48 rr_1kbh 2 
      . ALA 49 49 rr_1kbh 2 
      . LYS 50 50 rr_1kbh 2 
      . TYR 51 51 rr_1kbh 2 
      . VAL 52 52 rr_1kbh 2 
      . ALA 53 53 rr_1kbh 2 
      . ASN 54 54 rr_1kbh 2 
      . GLN 55 55 rr_1kbh 2 
      . PRO 56 56 rr_1kbh 2 
      . GLY 57 57 rr_1kbh 2 
      . MET 58 58 rr_1kbh 2 
      . GLN 59 59 rr_1kbh 2 

   stop_

save_


save_conformer_statistics
   _Conformer_stat_list.Sf_category                     conformer_statistics
   _Conformer_stat_list.Sf_framecode                    conformer_statistics
   _Conformer_stat_list.Entry_ID                        rr_1kbh
   _Conformer_stat_list.ID                              1
   _Conformer_stat_list.Conf_family_coord_set_ID        1
   _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
   _Conformer_stat_list.Conformer_submitted_total_num   20

save_


save_global_Org_file_characteristics
   _Constraint_stat_list.Sf_framecode   global_Org_file_characteristics
   _Constraint_stat_list.Sf_category    constraint_statistics
   _Constraint_stat_list.Entry_ID       rr_1kbh
   _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 1kbh.mr . . "MR format" 1  comment               "Not applicable" "Not applicable" 0 rr_1kbh 1 
      1 1kbh.mr . .  AMBER      2  distance               NOE              simple          0 rr_1kbh 1 
      1 1kbh.mr . .  AMBER      3 "dihedral angle"       "Not applicable" "Not applicable" 0 rr_1kbh 1 
      1 1kbh.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1kbh 1 

   stop_

save_


save_MR_file_comment_1
   _Org_constr_file_comment.Sf_framecode         MR_file_comment_1
   _Org_constr_file_comment.Sf_category          org_constr_file_comment
   _Org_constr_file_comment.Entry_ID             rr_1kbh
   _Org_constr_file_comment.ID                   1
   _Org_constr_file_comment.Constraint_file_ID   1
   _Org_constr_file_comment.Block_ID             1
   _Org_constr_file_comment.Details             "Generated by Wattos"
   _Org_constr_file_comment.Comment             
;
*HEADER TRANSCRIPTION 06-NOV-01 1KBH *TITLE MUTUAL SYNERGISTIC FOLDING IN THE INTERACTION BETWEEN *TITLE 2 NUCLEAR RECEPTOR COACTIVATORS CBP AND ACTR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NUCLEAR RECEPTOR COACTIVATOR; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: ACTR; *COMPND 5 ENGINEERED: YES; *COMPND 6 MOL_ID: 2; *COMPND 7 MOLECULE: CREB-BINDING PROTEIN; *COMPND 8 CHAIN: B; *COMPND 9 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 GENE: ACTR; *SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-DE3(DNAY); *SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET22B; *SOURCE 10 MOL_ID: 2; *SOURCE 11 ORGANISM_SCIENTIFIC: MUS MUSCULUS; *SOURCE 12 ORGANISM_COMMON: MOUSE; *SOURCE 13 GENE: CBP; *SOURCE 14 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 15 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 16 EXPRESSION_SYSTEM_STRAIN: BL21-DE3(DNAY); *SOURCE 17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; *SOURCE 18 EXPRESSION_SYSTEM_PLASMID: PET22B *KEYWDS NUCLEAR HORMONE RECEPTORS, P160, ACTR, CBP, CREB-BINDING *KEYWDS 2 PROTEIN, P300, COACTIVATOR *EXPDTA NMR, 20 STRUCTURES *AUTHOR S.J.DEMAREST, M.MARTINEZ-YAMOUT, J.CHUNG, H.CHEN, W.XU, *AUTHOR 2 H.J.DYSON, R.M.EVANS, P.E.WRIGHT *REVDAT 1 06-FEB-02 1KBH 0 #
;

save_

