data_MD_SNFG
#
_pdbx_database_status.entry_id MD_SNFG
_pdbx_database_status.status_code .
_pdbx_database_status.status_code_sf ?
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.recvd_initial_deposition_date ?
_pdbx_database_status.status_code_nmr_data ?
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.methods_development_category ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 branched man "alpha-D-xylopyranose-(1-4)-alpha-D-xylopyranose-(1-4)-alpha-D-xylopyranose-(1-4)-alpha-D-xylopyranose-(1-4)-alpha-D-xylopyranose" 678.589 1 ? ? ? ?
2 non-polymer syn ? ? 1 ? ? ? ?
#
_pdbx_nonpoly_scheme.asym_id B
_pdbx_nonpoly_scheme.entity_id 2
_pdbx_nonpoly_scheme.mon_id ROH
_pdbx_nonpoly_scheme.ndb_seq_num 1
_pdbx_nonpoly_scheme.pdb_seq_num 1
_pdbx_nonpoly_scheme.auth_seq_num 1
_pdbx_nonpoly_scheme.pdb_mon_id ROH
_pdbx_nonpoly_scheme.auth_mon_id ROH
_pdbx_nonpoly_scheme.pdb_strand_id ?
_pdbx_nonpoly_scheme.pdb_ins_code .
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
XYS "D-saccharide, alpha linking" . alpha-D-xylopyranose "alpha-D-xylose; D-xylose; xylose; XYLOPYRANOSE" "C5 H10 O5" 150.130
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_leaving_atom_flag
_struct_conn.pdbx_PDB_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.pdbx_ptnr1_label_alt_id
_struct_conn.pdbx_ptnr1_PDB_ins_code
_struct_conn.pdbx_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.pdbx_ptnr2_label_alt_id
_struct_conn.pdbx_ptnr2_PDB_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_ptnr3_label_atom_id
_struct_conn.pdbx_ptnr3_label_seq_id
_struct_conn.pdbx_ptnr3_label_comp_id
_struct_conn.pdbx_ptnr3_label_asym_id
_struct_conn.pdbx_ptnr3_label_alt_id
_struct_conn.pdbx_ptnr3_PDB_ins_code
_struct_conn.details
_struct_conn.pdbx_dist_value
_struct_conn.pdbx_value_order
_struct_conn.pdbx_role
covale1 covale both ? A XYS . O4 ? ? ? 1_555 A XYS . C1 ? ? ? XYS 1 ? XYS 2 1_555 ? ? ? ? ? ? ? 1.530 sing ?
covale2 covale both ? A XYS . O4 ? ? ? 1_555 A XYS . C1 ? ? ? XYS 2 ? XYS 3 1_555 ? ? ? ? ? ? ? 1.450 sing ?
covale3 covale both ? A XYS . O4 ? ? ? 1_555 A XYS . C1 ? ? ? XYS 3 ? XYS 4 1_555 ? ? ? ? ? ? ? 1.505 sing ?
covale4 covale both ? A XYS . O4 ? ? ? 1_555 A XYS . C1 ? ? ? XYS 4 ? XYS 5 1_555 ? ? ? ? ? ? ? 1.515 sing ?
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
#
_atom_sites.entry_id MD_SNFG
_atom_sites.fract_transf_matrix[1][1] 1.000000
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.000000
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 1.000000
_atom_sites.fract_transf_matrix[2][3] 0.000000
_atom_sites.fract_transf_matrix[3][1] 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.000000
_atom_sites.fract_transf_matrix[3][3] 1.000000
_atom_sites.fract_transf_vector[1] 0.00000
_atom_sites.fract_transf_vector[2] 0.00000
_atom_sites.fract_transf_vector[3] 0.00000
#
_pdbx_validate_close_contact.id 1
_pdbx_validate_close_contact.PDB_model_num 1
_pdbx_validate_close_contact.auth_atom_id_1 O1
_pdbx_validate_close_contact.auth_asym_id_1 .
_pdbx_validate_close_contact.auth_comp_id_1 ROH
_pdbx_validate_close_contact.auth_seq_id_1 1
_pdbx_validate_close_contact.PDB_ins_code_1 ?
_pdbx_validate_close_contact.label_alt_id_1 ?
_pdbx_validate_close_contact.auth_atom_id_2 C1
_pdbx_validate_close_contact.auth_asym_id_2 .
_pdbx_validate_close_contact.auth_comp_id_2 XYS
_pdbx_validate_close_contact.auth_seq_id_2 1
_pdbx_validate_close_contact.PDB_ins_code_2 ?
_pdbx_validate_close_contact.label_alt_id_2 ?
_pdbx_validate_close_contact.dist 1.45
#
_pdbx_unobs_or_zero_occ_atoms.id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 1
_pdbx_unobs_or_zero_occ_atoms.polymer_flag N
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 1
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id .
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id XYS
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code ?
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id O1
_pdbx_unobs_or_zero_occ_atoms.label_alt_id ?
_pdbx_unobs_or_zero_occ_atoms.label_asym_id A
_pdbx_unobs_or_zero_occ_atoms.label_comp_id XYS
_pdbx_unobs_or_zero_occ_atoms.label_seq_id 1
_pdbx_unobs_or_zero_occ_atoms.label_atom_id O1
#
loop_
_atom_type.symbol
C
H
O
#
_entry.id MD_SNFG
#
loop_
_pdbx_branch_scheme.asym_id
_pdbx_branch_scheme.entity_id
_pdbx_branch_scheme.mon_id
_pdbx_branch_scheme.num
_pdbx_branch_scheme.pdb_asym_id
_pdbx_branch_scheme.pdb_mon_id
_pdbx_branch_scheme.pdb_seq_num
_pdbx_branch_scheme.auth_asym_id
_pdbx_branch_scheme.auth_mon_id
_pdbx_branch_scheme.auth_seq_num
_pdbx_branch_scheme.hetero
A 1 XYS 1 . XYS 1 ? XYS 2 n
A 1 XYS 2 . XYS 2 ? XYS 3 n
A 1 XYS 3 . XYS 3 ? XYS 4 n
A 1 XYS 4 . XYS 4 ? XYS 5 n
A 1 XYS 5 . XYS 5 ? XYS 6 n
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
XYS "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DXylpa
XYS "COMMON NAME" GMML 1.0 a-D-xylopyranose
XYS "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Xylp
XYS "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Xyl
#
_pdbx_entity_branch.entity_id 1
_pdbx_entity_branch.type oligosaccharide
#
_pdbx_entity_branch_descriptor.ordinal 1
_pdbx_entity_branch_descriptor.entity_id 1
_pdbx_entity_branch_descriptor.descriptor DXylpa1-4DXylpa1-4DXylpa1-4DXylpa1-4DXylpa1-ROH
_pdbx_entity_branch_descriptor.type "Glycam Condensed Sequence"
_pdbx_entity_branch_descriptor.program GMML
_pdbx_entity_branch_descriptor.program_version 1.0
#
loop_
_pdbx_entity_branch_link.link_id
_pdbx_entity_branch_link.entity_id
_pdbx_entity_branch_link.entity_branch_list_num_1
_pdbx_entity_branch_link.comp_id_1
_pdbx_entity_branch_link.atom_id_1
_pdbx_entity_branch_link.leaving_atom_id_1
_pdbx_entity_branch_link.entity_branch_list_num_2
_pdbx_entity_branch_link.comp_id_2
_pdbx_entity_branch_link.atom_id_2
_pdbx_entity_branch_link.leaving_atom_id_2
_pdbx_entity_branch_link.value_order
_pdbx_entity_branch_link.details
1 1 2 XYS C1 O1 1 XYS O4 HO4 sing ?
2 1 3 XYS C1 O1 2 XYS O4 HO4 sing ?
3 1 4 XYS C1 O1 3 XYS O4 HO4 sing ?
4 1 5 XYS C1 O1 4 XYS O4 HO4 sing ?
#
loop_
_pdbx_entity_branch_list.entity_id
_pdbx_entity_branch_list.comp_id
_pdbx_entity_branch_list.num
_pdbx_entity_branch_list.hetero
1 XYS 1 n
1 XYS 2 n
1 XYS 3 n
1 XYS 4 n
1 XYS 5 n
#
_pdbx_entity_nonpoly.entity_id 2
_pdbx_entity_nonpoly.name ?
_pdbx_entity_nonpoly.comp_id ROH
#
_struct_conn_type.id covale
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_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_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
HETATM 1 C C1 . XYS A 1 . ? 26.290 20.730 25.370 1.00 0.00 ? 1 XYS ? C1 1
HETATM 2 C C2 . XYS A 1 . ? 25.490 20.610 26.660 1.00 0.00 ? 1 XYS ? C2 1
HETATM 3 C C3 . XYS A 1 . ? 24.110 19.970 26.450 1.00 0.00 ? 1 XYS ? C3 1
HETATM 4 C C4 . XYS A 1 . ? 23.310 20.700 25.360 1.00 0.00 ? 1 XYS ? C4 1
HETATM 5 C C5 . XYS A 1 . ? 24.140 20.910 24.110 1.00 0.00 ? 1 XYS ? C5 1
HETATM 6 O O2 . XYS A 1 . ? 26.170 19.730 27.580 1.00 0.00 ? 1 XYS ? O2 1
HETATM 7 O O3 . XYS A 1 . ? 23.480 20.140 27.630 1.00 0.00 ? 1 XYS ? O3 1
HETATM 8 O O4 . XYS A 1 . ? 22.290 19.800 24.980 1.00 0.00 ? 1 XYS ? O4 1
HETATM 9 O O5 . XYS A 1 . ? 25.480 21.520 24.380 1.00 0.00 ? 1 XYS ? O5 1
HETATM 10 H H1 . XYS A 1 . ? 27.200 21.290 25.540 1.00 0.00 ? 1 XYS ? H1 1
HETATM 11 H H2 . XYS A 1 . ? 25.400 21.560 27.170 1.00 0.00 ? 1 XYS ? H2 1
HETATM 12 H H3 . XYS A 1 . ? 24.240 18.920 26.180 1.00 0.00 ? 1 XYS ? H3 1
HETATM 13 H H4 . XYS A 1 . ? 22.860 21.620 25.730 1.00 0.00 ? 1 XYS ? H4 1
HETATM 14 H H2O . XYS A 1 . ? 26.240 18.800 27.320 1.00 0.00 ? 1 XYS ? H2O 1
HETATM 15 H H3O . XYS A 1 . ? 24.010 19.920 28.400 1.00 0.00 ? 1 XYS ? H3O 1
HETATM 16 H H5E . XYS A 1 . ? 23.590 21.580 23.450 1.00 0.00 ? 1 XYS ? H5E 1
HETATM 17 H H5A . XYS A 1 . ? 24.350 20.000 23.550 1.00 0.00 ? 1 XYS ? H5A 1
HETATM 18 C C1 . XYS A 1 . ? 20.820 20.190 25.150 1.00 0.00 ? 2 XYS ? C1 1
HETATM 19 C C2 . XYS A 1 . ? 20.020 18.860 24.990 1.00 0.00 ? 2 XYS ? C2 1
HETATM 20 C C3 . XYS A 1 . ? 20.090 18.470 23.540 1.00 0.00 ? 2 XYS ? C3 1
HETATM 21 C C4 . XYS A 1 . ? 19.720 19.550 22.520 1.00 0.00 ? 2 XYS ? C4 1
HETATM 22 C C5 . XYS A 1 . ? 20.600 20.700 22.730 1.00 0.00 ? 2 XYS ? C5 1
HETATM 23 O O2 . XYS A 1 . ? 20.510 17.830 25.870 1.00 0.00 ? 2 XYS ? O2 1
HETATM 24 O O3 . XYS A 1 . ? 19.250 17.320 23.330 1.00 0.00 ? 2 XYS ? O3 1
HETATM 25 O O4 . XYS A 1 . ? 19.860 19.140 21.160 1.00 0.00 ? 2 XYS ? O4 1
HETATM 26 O O5 . XYS A 1 . ? 20.530 21.160 24.170 1.00 0.00 ? 2 XYS ? O5 1
HETATM 27 H H1 . XYS A 1 . ? 20.820 20.580 26.170 1.00 0.00 ? 2 XYS ? H1 1
HETATM 28 H H2 . XYS A 1 . ? 18.970 19.000 25.220 1.00 0.00 ? 2 XYS ? H2 1
HETATM 29 H H3 . XYS A 1 . ? 21.120 18.170 23.350 1.00 0.00 ? 2 XYS ? H3 1
HETATM 30 H H4 . XYS A 1 . ? 18.710 19.810 22.820 1.00 0.00 ? 2 XYS ? H4 1
HETATM 31 H H2O . XYS A 1 . ? 21.420 17.650 25.640 1.00 0.00 ? 2 XYS ? H2O 1
HETATM 32 H H3O . XYS A 1 . ? 18.360 17.420 23.700 1.00 0.00 ? 2 XYS ? H3O 1
HETATM 33 H H5E . XYS A 1 . ? 20.330 21.520 22.080 1.00 0.00 ? 2 XYS ? H5E 1
HETATM 34 H H5A . XYS A 1 . ? 21.590 20.350 22.440 1.00 0.00 ? 2 XYS ? H5A 1
HETATM 35 C C1 . XYS A 1 . ? 18.830 19.720 20.320 1.00 0.00 ? 3 XYS ? C1 1
HETATM 36 C C2 . XYS A 1 . ? 18.510 18.830 19.070 1.00 0.00 ? 3 XYS ? C2 1
HETATM 37 C C3 . XYS A 1 . ? 19.550 19.020 17.970 1.00 0.00 ? 3 XYS ? C3 1
HETATM 38 C C4 . XYS A 1 . ? 19.910 20.480 17.650 1.00 0.00 ? 3 XYS ? C4 1
HETATM 39 C C5 . XYS A 1 . ? 20.230 21.210 18.950 1.00 0.00 ? 3 XYS ? C5 1
HETATM 40 O O2 . XYS A 1 . ? 18.390 17.420 19.480 1.00 0.00 ? 3 XYS ? O2 1
HETATM 41 O O3 . XYS A 1 . ? 18.990 18.420 16.820 1.00 0.00 ? 3 XYS ? O3 1
HETATM 42 O O4 . XYS A 1 . ? 21.120 20.480 16.810 1.00 0.00 ? 3 XYS ? O4 1
HETATM 43 O O5 . XYS A 1 . ? 19.200 21.050 20.040 1.00 0.00 ? 3 XYS ? O5 1
HETATM 44 H H1 . XYS A 1 . ? 17.890 19.730 20.880 1.00 0.00 ? 3 XYS ? H1 1
HETATM 45 H H2 . XYS A 1 . ? 17.510 19.110 18.740 1.00 0.00 ? 3 XYS ? H2 1
HETATM 46 H H3 . XYS A 1 . ? 20.440 18.480 18.290 1.00 0.00 ? 3 XYS ? H3 1
HETATM 47 H H4 . XYS A 1 . ? 19.040 20.970 17.240 1.00 0.00 ? 3 XYS ? H4 1
HETATM 48 H H2O . XYS A 1 . ? 18.950 17.380 20.260 1.00 0.00 ? 3 XYS ? H2O 1
HETATM 49 H H3O . XYS A 1 . ? 18.760 17.500 16.980 1.00 0.00 ? 3 XYS ? H3O 1
HETATM 50 H H5E . XYS A 1 . ? 20.470 22.260 18.810 1.00 0.00 ? 3 XYS ? H5E 1
HETATM 51 H H5A . XYS A 1 . ? 21.160 20.770 19.310 1.00 0.00 ? 3 XYS ? H5A 1
HETATM 52 C C1 . XYS A 1 . ? 21.300 21.650 15.880 1.00 0.00 ? 4 XYS ? C1 1
HETATM 53 C C2 . XYS A 1 . ? 22.310 21.420 14.700 1.00 0.00 ? 4 XYS ? C2 1
HETATM 54 C C3 . XYS A 1 . ? 23.690 21.290 15.330 1.00 0.00 ? 4 XYS ? C3 1
HETATM 55 C C4 . XYS A 1 . ? 23.980 22.510 16.290 1.00 0.00 ? 4 XYS ? C4 1
HETATM 56 C C5 . XYS A 1 . ? 22.930 22.820 17.310 1.00 0.00 ? 4 XYS ? C5 1
HETATM 57 O O2 . XYS A 1 . ? 22.000 20.250 13.910 1.00 0.00 ? 4 XYS ? O2 1
HETATM 58 O O3 . XYS A 1 . ? 24.640 21.370 14.260 1.00 0.00 ? 4 XYS ? O3 1
HETATM 59 O O4 . XYS A 1 . ? 25.260 22.320 16.880 1.00 0.00 ? 4 XYS ? O4 1
HETATM 60 O O5 . XYS A 1 . ? 21.630 22.820 16.700 1.00 0.00 ? 4 XYS ? O5 1
HETATM 61 H H1 . XYS A 1 . ? 20.350 21.900 15.410 1.00 0.00 ? 4 XYS ? H1 1
HETATM 62 H H2 . XYS A 1 . ? 22.180 22.340 14.130 1.00 0.00 ? 4 XYS ? H2 1
HETATM 63 H H3 . XYS A 1 . ? 23.910 20.370 15.870 1.00 0.00 ? 4 XYS ? H3 1
HETATM 64 H H4 . XYS A 1 . ? 24.030 23.470 15.780 1.00 0.00 ? 4 XYS ? H4 1
HETATM 65 H H2O . XYS A 1 . ? 21.090 20.380 13.620 1.00 0.00 ? 4 XYS ? H2O 1
HETATM 66 H H3O . XYS A 1 . ? 24.440 20.780 13.530 1.00 0.00 ? 4 XYS ? H3O 1
HETATM 67 H H5E . XYS A 1 . ? 23.040 23.800 17.770 1.00 0.00 ? 4 XYS ? H5E 1
HETATM 68 H H5A . XYS A 1 . ? 22.980 22.040 18.070 1.00 0.00 ? 4 XYS ? H5A 1
HETATM 69 C C1 . XYS A 1 . ? 26.320 23.290 16.400 1.00 0.00 ? 5 XYS ? C1 1
HETATM 70 C C2 . XYS A 1 . ? 27.720 22.890 16.980 1.00 0.00 ? 5 XYS ? C2 1
HETATM 71 C C3 . XYS A 1 . ? 27.630 23.060 18.540 1.00 0.00 ? 5 XYS ? C3 1
HETATM 72 C C4 . XYS A 1 . ? 27.420 24.520 18.790 1.00 0.00 ? 5 XYS ? C4 1
HETATM 73 C C5 . XYS A 1 . ? 25.980 24.810 18.360 1.00 0.00 ? 5 XYS ? C5 1
HETATM 74 O O2 . XYS A 1 . ? 27.890 21.490 16.590 1.00 0.00 ? 5 XYS ? O2 1
HETATM 75 O O3 . XYS A 1 . ? 28.880 22.600 19.070 1.00 0.00 ? 5 XYS ? O3 1
HETATM 76 O O4 . XYS A 1 . ? 27.520 24.790 20.270 1.00 0.00 ? 5 XYS ? O4 1
HETATM 77 O O5 . XYS A 1 . ? 25.950 24.680 16.870 1.00 0.00 ? 5 XYS ? O5 1
HETATM 78 H H1 . XYS A 1 . ? 26.270 23.330 15.310 1.00 0.00 ? 5 XYS ? H1 1
HETATM 79 H H2 . XYS A 1 . ? 28.540 23.400 16.470 1.00 0.00 ? 5 XYS ? H2 1
HETATM 80 H H3 . XYS A 1 . ? 26.800 22.510 18.990 1.00 0.00 ? 5 XYS ? H3 1
HETATM 81 H H4 . XYS A 1 . ? 28.150 25.090 18.210 1.00 0.00 ? 5 XYS ? H4 1
HETATM 82 H H5E . XYS A 1 . ? 25.630 25.810 18.620 1.00 0.00 ? 5 XYS ? H5E 1
HETATM 83 H H5A . XYS A 1 . ? 25.280 24.150 18.870 1.00 0.00 ? 5 XYS ? H5A 1
HETATM 84 H H4O . XYS A 1 . ? 27.010 24.140 20.760 1.00 0.00 ? 5 XYS ? H4O 1
HETATM 85 H H3O . XYS A 1 . ? 29.510 23.320 18.970 1.00 0.00 ? 5 XYS ? H3O 1
HETATM 86 H H2O . XYS A 1 . ? 27.790 21.360 15.640 1.00 0.00 ? 5 XYS ? H2O 1
HETATM 87 H HO1 . ROH B 2 . ? 27.330 19.570 24.100 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 88 O O1 . ROH B 2 . ? 26.620 19.470 24.740 1.00 0.00 ? 1 ROH ? O1 1
#