data_PRD_001166
# 
_pdbx_reference_molecule.prd_id                       PRD_001166 
_pdbx_reference_molecule.name                         "bicyclic peptide UK749" 
_pdbx_reference_molecule.represent_as                 polymer 
_pdbx_reference_molecule.type                         "Cyclic peptide" 
_pdbx_reference_molecule.type_evidence_code           ? 
_pdbx_reference_molecule.class                        Inhibitor 
_pdbx_reference_molecule.class_evidence_code          ? 
_pdbx_reference_molecule.formula                      "C71 H108 N25 O20 S3" 
_pdbx_reference_molecule.formula_weight               1727.968 
_pdbx_reference_molecule.chem_comp_id                 ? 
_pdbx_reference_molecule.release_status               REL 
_pdbx_reference_molecule.replaces                     ? 
_pdbx_reference_molecule.replaced_by                  ? 
_pdbx_reference_molecule.compound_details             ? 
_pdbx_reference_molecule.description                  ? 
_pdbx_reference_molecule.representative_PDB_id_code   4MNW 
# 
loop_
_pdbx_reference_entity_list.prd_id 
_pdbx_reference_entity_list.ref_entity_id 
_pdbx_reference_entity_list.component_id 
_pdbx_reference_entity_list.type 
_pdbx_reference_entity_list.details 
PRD_001166 1 1 polymer     ?   
PRD_001166 2 2 non-polymer ZBR 
# 
_pdbx_reference_entity_nonpoly.prd_id          PRD_001166 
_pdbx_reference_entity_nonpoly.ref_entity_id   2 
_pdbx_reference_entity_nonpoly.name            "1,3,5-tris(bromomethyl)benzene" 
_pdbx_reference_entity_nonpoly.chem_comp_id    ZBR 
_pdbx_reference_entity_nonpoly.details         ? 
# 
loop_
_pdbx_reference_entity_link.prd_id 
_pdbx_reference_entity_link.link_id 
_pdbx_reference_entity_link.link_class 
_pdbx_reference_entity_link.ref_entity_id_1 
_pdbx_reference_entity_link.entity_seq_num_1 
_pdbx_reference_entity_link.comp_id_1 
_pdbx_reference_entity_link.atom_id_1 
_pdbx_reference_entity_link.ref_entity_id_2 
_pdbx_reference_entity_link.entity_seq_num_2 
_pdbx_reference_entity_link.comp_id_2 
_pdbx_reference_entity_link.atom_id_2 
_pdbx_reference_entity_link.value_order 
_pdbx_reference_entity_link.component_1 
_pdbx_reference_entity_link.component_2 
_pdbx_reference_entity_link.details 
_pdbx_reference_entity_link.nonpoly_res_num_1 
_pdbx_reference_entity_link.nonpoly_res_num_2 
PRD_001166 1 PN 1 2  CYS SG 2 ? ZBR C8 sing 1 2 ? ? ? 
PRD_001166 2 PN 1 7  CYS SG 2 ? ZBR C9 sing 1 2 ? ? ? 
PRD_001166 3 PN 1 12 CYS SG 2 ? ZBR C7 sing 1 2 ? ? ? 
# 
loop_
_pdbx_reference_entity_poly_link.prd_id 
_pdbx_reference_entity_poly_link.ref_entity_id 
_pdbx_reference_entity_poly_link.link_id 
_pdbx_reference_entity_poly_link.atom_id_1 
_pdbx_reference_entity_poly_link.comp_id_1 
_pdbx_reference_entity_poly_link.entity_seq_num_1 
_pdbx_reference_entity_poly_link.atom_id_2 
_pdbx_reference_entity_poly_link.comp_id_2 
_pdbx_reference_entity_poly_link.entity_seq_num_2 
_pdbx_reference_entity_poly_link.value_order 
_pdbx_reference_entity_poly_link.component_id 
_pdbx_reference_entity_poly_link.details 
_pdbx_reference_entity_poly_link.insert_code_1 
_pdbx_reference_entity_poly_link.insert_code_2 
PRD_001166 1 1  C GLN 1  N CYS 2  sing 1 ? ? ? 
PRD_001166 1 2  C CYS 2  N TRP 3  sing 1 ? ? ? 
PRD_001166 1 3  C TRP 3  N ASP 4  sing 1 ? ? ? 
PRD_001166 1 4  C ASP 4  N ARG 5  sing 1 ? ? ? 
PRD_001166 1 5  C ARG 5  N GLY 6  sing 1 ? ? ? 
PRD_001166 1 6  C GLY 6  N CYS 7  sing 1 ? ? ? 
PRD_001166 1 7  C CYS 7  N GLU 8  sing 1 ? ? ? 
PRD_001166 1 8  C GLU 8  N ASN 9  sing 1 ? ? ? 
PRD_001166 1 9  C ASN 9  N ARG 10 sing 1 ? ? ? 
PRD_001166 1 10 C ARG 10 N LYS 11 sing 1 ? ? ? 
PRD_001166 1 11 C LYS 11 N CYS 12 sing 1 ? ? ? 
PRD_001166 1 12 C CYS 12 N ASN 13 sing 1 ? ? ? 
PRD_001166 1 13 C ASN 13 N NH2 14 sing 1 ? ? ? 
# 
_pdbx_reference_entity_poly.prd_id          PRD_001166 
_pdbx_reference_entity_poly.ref_entity_id   1 
_pdbx_reference_entity_poly.db_code         ? 
_pdbx_reference_entity_poly.db_name         ? 
_pdbx_reference_entity_poly.type            peptide-like 
# 
_pdbx_reference_entity_sequence.prd_id          PRD_001166 
_pdbx_reference_entity_sequence.ref_entity_id   1 
_pdbx_reference_entity_sequence.type            peptide-like 
_pdbx_reference_entity_sequence.NRP_flag        N 
# 
loop_
_pdbx_reference_entity_poly_seq.prd_id 
_pdbx_reference_entity_poly_seq.ref_entity_id 
_pdbx_reference_entity_poly_seq.num 
_pdbx_reference_entity_poly_seq.mon_id 
_pdbx_reference_entity_poly_seq.parent_mon_id 
_pdbx_reference_entity_poly_seq.hetero 
_pdbx_reference_entity_poly_seq.observed 
PRD_001166 1 1  GLN GLN N Y 
PRD_001166 1 2  CYS CYS N Y 
PRD_001166 1 3  TRP TRP N Y 
PRD_001166 1 4  ASP ASP N Y 
PRD_001166 1 5  ARG ARG N Y 
PRD_001166 1 6  GLY GLY N Y 
PRD_001166 1 7  CYS CYS N Y 
PRD_001166 1 8  GLU GLU N Y 
PRD_001166 1 9  ASN ASN N Y 
PRD_001166 1 10 ARG ARG N Y 
PRD_001166 1 11 LYS LYS N Y 
PRD_001166 1 12 CYS CYS N Y 
PRD_001166 1 13 ASN ASN N Y 
PRD_001166 1 14 NH2 ?   N Y 
# 
loop_
_pdbx_prd_audit.prd_id 
_pdbx_prd_audit.date 
_pdbx_prd_audit.processing_site 
_pdbx_prd_audit.action_type 
PRD_001166 2013-09-12 RCSB "Create molecule" 
PRD_001166 2014-02-05 RCSB "Initial release" 
# 
