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-mannopyranose-(1-4)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose" 545.490 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
GAL "D-saccharide, beta linking" . beta-D-galactopyranose "beta-D-galactose; D-galactose; galactose" "C6 H12 O6" 180.156
MAN "D-saccharide, alpha linking" . alpha-D-mannopyranose "alpha-D-mannose; D-mannose; mannose" "C6 H12 O6" 180.156
NAG "D-saccharide, beta linking" . 2-acetamido-2-deoxy-beta-D-glucopyranose "N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose; 2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE" "C8 H15 N O6" 221.208
ROH non-polymer . "UNKNOWN LIGAND" ? ? ?
#
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 NAG . O3 ? ? ? 1_555 A GAL . C1 ? ? ? NAG 1 ? GAL 2 1_555 ? ? ? ? ? ? ? 1.442 sing ?
covale2 covale both ? A GAL . O4 ? ? ? 1_555 A MAN . C1 ? ? ? GAL 2 ? MAN 3 1_555 ? ? ? ? ? ? ? 1.513 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 NAG
_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
#
loop_
_pdbx_validate_chiral.id
_pdbx_validate_chiral.PDB_model_num
_pdbx_validate_chiral.auth_atom_id
_pdbx_validate_chiral.label_alt_id
_pdbx_validate_chiral.auth_asym_id
_pdbx_validate_chiral.auth_comp_id
_pdbx_validate_chiral.auth_seq_id
_pdbx_validate_chiral.PDB_ins_code
_pdbx_validate_chiral.details
_pdbx_validate_chiral.omega
1 1 C1 ? . GAL 2 ? "WRONG HAND" .
2 1 C1 ? . MAN 3 ? "WRONG HAND" .
#
loop_
_pdbx_unobs_or_zero_occ_atoms.id
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num
_pdbx_unobs_or_zero_occ_atoms.polymer_flag
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id
_pdbx_unobs_or_zero_occ_atoms.label_alt_id
_pdbx_unobs_or_zero_occ_atoms.label_asym_id
_pdbx_unobs_or_zero_occ_atoms.label_comp_id
_pdbx_unobs_or_zero_occ_atoms.label_seq_id
_pdbx_unobs_or_zero_occ_atoms.label_atom_id
1 1 N 1 . NAG 1 ? C7 ? A NAG 1 C7
2 1 N 1 . NAG 1 ? C8 ? A NAG 1 C8
3 1 N 1 . NAG 1 ? O1 ? A NAG 1 O1
4 1 N 1 . NAG 1 ? O7 ? A NAG 1 O7
#
loop_
_atom_type.symbol
C
H
N
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 NAG 1 . NAG 1 ? NAG 2 n
A 1 GAL 2 . GAL 2 ? GAL 3 n
A 1 MAN 3 . MAN 3 ? MAN 4 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
GAL "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGalpb
GAL "COMMON NAME" GMML 1.0 b-D-galactopyranose
GAL "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Galp
GAL "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Gal
MAN "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DManpa
MAN "COMMON NAME" GMML 1.0 a-D-mannopyranose
MAN "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Manp
MAN "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Man
NAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAcb
NAG "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranosamine
NAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc
NAG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
#
_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 DManpa1-4DGalpb1-3DGlcpNAcb1-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 GAL C1 O1 1 NAG O3 HO3 sing ?
2 1 3 MAN C1 O1 2 GAL 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 NAG 1 n
1 GAL 2 n
1 MAN 3 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 . NAG A 1 . ? 11.620 13.310 21.300 1.00 0.00 ? 1 NAG ? C1 1
HETATM 2 C C2 . NAG A 1 . ? 12.870 13.160 20.460 1.00 0.00 ? 1 NAG ? C2 1
HETATM 3 C C3 . NAG A 1 . ? 13.910 12.460 21.320 1.00 0.00 ? 1 NAG ? C3 1
HETATM 4 C C4 . NAG A 1 . ? 13.990 13.080 22.780 1.00 0.00 ? 1 NAG ? C4 1
HETATM 5 C C5 . NAG A 1 . ? 12.690 13.260 23.470 1.00 0.00 ? 1 NAG ? C5 1
HETATM 6 C C6 . NAG A 1 . ? 12.820 14.180 24.720 1.00 0.00 ? 1 NAG ? C6 1
HETATM 7 N N2 . NAG A 1 . ? 12.530 12.440 19.240 1.00 0.00 ? 1 NAG ? N2 1
HETATM 8 O O3 . NAG A 1 . ? 15.140 12.500 20.530 1.00 0.00 ? 1 NAG ? O3 1
HETATM 9 O O4 . NAG A 1 . ? 14.660 12.110 23.540 1.00 0.00 ? 1 NAG ? O4 1
HETATM 10 O O5 . NAG A 1 . ? 11.850 14.020 22.570 1.00 0.00 ? 1 NAG ? O5 1
HETATM 11 O O6 . NAG A 1 . ? 11.800 13.730 25.570 1.00 0.00 ? 1 NAG ? O6 1
HETATM 12 H H1 . NAG A 1 . ? 11.210 12.310 21.440 1.00 0.00 ? 1 NAG ? H1 1
HETATM 13 H H2 . NAG A 1 . ? 13.220 14.160 20.190 1.00 0.00 ? 1 NAG ? H2 1
HETATM 14 H H3 . NAG A 1 . ? 13.670 11.400 21.380 1.00 0.00 ? 1 NAG ? H3 1
HETATM 15 H H4 . NAG A 1 . ? 14.580 14.000 22.830 1.00 0.00 ? 1 NAG ? H4 1
HETATM 16 H H5 . NAG A 1 . ? 12.160 12.330 23.710 1.00 0.00 ? 1 NAG ? H5 1
HETATM 17 H H61 . NAG A 1 . ? 13.800 14.040 25.190 1.00 0.00 ? 1 NAG ? H61 1
HETATM 18 H H62 . NAG A 1 . ? 12.770 15.230 24.430 1.00 0.00 ? 1 NAG ? H62 1
HETATM 19 H H6O . NAG A 1 . ? 10.940 13.840 25.150 1.00 0.00 ? 1 NAG ? H6O 1
HETATM 20 H H4O . NAG A 1 . ? 15.360 12.620 23.980 1.00 0.00 ? 1 NAG ? H4O 1
HETATM 21 H H2N . NAG A 1 . ? 12.270 11.480 19.420 1.00 0.00 ? 1 NAG ? H2N 1
HETATM 22 C C2N . NAG A 1 . ? 12.390 12.970 18.080 1.00 0.00 ? 1 NAG ? C2N 1
HETATM 23 O O2N . NAG A 1 . ? 12.520 14.180 17.990 1.00 0.00 ? 1 NAG ? O2N 1
HETATM 24 C CME . NAG A 1 . ? 12.220 11.990 16.890 1.00 0.00 ? 1 NAG ? CME 1
HETATM 25 H H3M . NAG A 1 . ? 11.430 11.260 17.080 1.00 0.00 ? 1 NAG ? H3M 1
HETATM 26 H H2M . NAG A 1 . ? 12.030 12.600 16.010 1.00 0.00 ? 1 NAG ? H2M 1
HETATM 27 H H1M . NAG A 1 . ? 13.160 11.450 16.870 1.00 0.00 ? 1 NAG ? H1M 1
HETATM 28 C C1 . GAL A 1 . ? 16.170 11.500 20.670 1.00 0.00 ? 2 GAL ? C1 1
HETATM 29 C C2 . GAL A 1 . ? 17.330 11.780 19.670 1.00 0.00 ? 2 GAL ? C2 1
HETATM 30 C C3 . GAL A 1 . ? 17.060 11.220 18.280 1.00 0.00 ? 2 GAL ? C3 1
HETATM 31 C C4 . GAL A 1 . ? 16.610 9.750 18.330 1.00 0.00 ? 2 GAL ? C4 1
HETATM 32 C C5 . GAL A 1 . ? 15.300 9.830 19.040 1.00 0.00 ? 2 GAL ? C5 1
HETATM 33 C C6 . GAL A 1 . ? 14.500 8.510 18.930 1.00 0.00 ? 2 GAL ? C6 1
HETATM 34 O O2 . GAL A 1 . ? 17.500 13.250 19.660 1.00 0.00 ? 2 GAL ? O2 1
HETATM 35 O O3 . GAL A 1 . ? 18.290 11.220 17.570 1.00 0.00 ? 2 GAL ? O3 1
HETATM 36 O O4 . GAL A 1 . ? 17.560 8.920 19.140 1.00 0.00 ? 2 GAL ? O4 1
HETATM 37 O O5 . GAL A 1 . ? 15.630 10.150 20.480 1.00 0.00 ? 2 GAL ? O5 1
HETATM 38 O O6 . GAL A 1 . ? 13.170 8.620 19.360 1.00 0.00 ? 2 GAL ? O6 1
HETATM 39 H H1 . GAL A 1 . ? 16.640 11.600 21.650 1.00 0.00 ? 2 GAL ? H1 1
HETATM 40 H H2 . GAL A 1 . ? 18.220 11.310 20.090 1.00 0.00 ? 2 GAL ? H2 1
HETATM 41 H H3 . GAL A 1 . ? 16.290 11.810 17.790 1.00 0.00 ? 2 GAL ? H3 1
HETATM 42 H H4 . GAL A 1 . ? 16.410 9.430 17.300 1.00 0.00 ? 2 GAL ? H4 1
HETATM 43 H H5 . GAL A 1 . ? 14.640 10.650 18.750 1.00 0.00 ? 2 GAL ? H5 1
HETATM 44 H H61 . GAL A 1 . ? 15.000 7.700 19.460 1.00 0.00 ? 2 GAL ? H61 1
HETATM 45 H H62 . GAL A 1 . ? 14.410 8.300 17.870 1.00 0.00 ? 2 GAL ? H62 1
HETATM 46 H H2O . GAL A 1 . ? 17.670 13.510 20.570 1.00 0.00 ? 2 GAL ? H2O 1
HETATM 47 H H3O . GAL A 1 . ? 18.560 12.120 17.370 1.00 0.00 ? 2 GAL ? H3O 1
HETATM 48 H H6O . GAL A 1 . ? 12.840 7.840 19.800 1.00 0.00 ? 2 GAL ? H6O 1
HETATM 49 C C1 . MAN A 1 . ? 18.150 7.710 18.450 1.00 0.00 ? 3 MAN ? C1 1
HETATM 50 C C2 . MAN A 1 . ? 18.920 8.130 17.150 1.00 0.00 ? 3 MAN ? C2 1
HETATM 51 C C3 . MAN A 1 . ? 19.670 6.940 16.540 1.00 0.00 ? 3 MAN ? C3 1
HETATM 52 C C4 . MAN A 1 . ? 20.600 6.140 17.500 1.00 0.00 ? 3 MAN ? C4 1
HETATM 53 C C5 . MAN A 1 . ? 19.900 5.910 18.860 1.00 0.00 ? 3 MAN ? C5 1
HETATM 54 C C6 . MAN A 1 . ? 20.920 5.550 19.940 1.00 0.00 ? 3 MAN ? C6 1
HETATM 55 O O2 . MAN A 1 . ? 19.920 9.150 17.500 1.00 0.00 ? 3 MAN ? O2 1
HETATM 56 O O3 . MAN A 1 . ? 20.450 7.500 15.470 1.00 0.00 ? 3 MAN ? O3 1
HETATM 57 O O4 . MAN A 1 . ? 21.070 4.880 16.890 1.00 0.00 ? 3 MAN ? O4 1
HETATM 58 O O5 . MAN A 1 . ? 19.080 7.150 19.320 1.00 0.00 ? 3 MAN ? O5 1
HETATM 59 O O6 . MAN A 1 . ? 20.320 5.380 21.300 1.00 0.00 ? 3 MAN ? O6 1
HETATM 60 H H1 . MAN A 1 . ? 17.370 7.010 18.160 1.00 0.00 ? 3 MAN ? H1 1
HETATM 61 H H2 . MAN A 1 . ? 18.190 8.500 16.420 1.00 0.00 ? 3 MAN ? H2 1
HETATM 62 H H3 . MAN A 1 . ? 18.910 6.210 16.270 1.00 0.00 ? 3 MAN ? H3 1
HETATM 63 H H4 . MAN A 1 . ? 21.500 6.740 17.650 1.00 0.00 ? 3 MAN ? H4 1
HETATM 64 H H5 . MAN A 1 . ? 19.130 5.140 18.920 1.00 0.00 ? 3 MAN ? H5 1
HETATM 65 H H61 . MAN A 1 . ? 21.360 4.610 19.600 1.00 0.00 ? 3 MAN ? H61 1
HETATM 66 H H62 . MAN A 1 . ? 21.710 6.300 19.940 1.00 0.00 ? 3 MAN ? H62 1
HETATM 67 H H6O . MAN A 1 . ? 19.710 6.100 21.430 1.00 0.00 ? 3 MAN ? H6O 1
HETATM 68 H H4O . MAN A 1 . ? 21.640 5.120 16.160 1.00 0.00 ? 3 MAN ? H4O 1
HETATM 69 H H3O . MAN A 1 . ? 19.890 7.810 14.760 1.00 0.00 ? 3 MAN ? H3O 1
HETATM 70 H H2O . MAN A 1 . ? 19.480 9.990 17.600 1.00 0.00 ? 3 MAN ? H2O 1
HETATM 71 H HO1 . ROH B 2 . ? 11.080 14.910 20.390 1.00 0.00 ? 1 ROH ? HO1 1
HETATM 72 O O1 . ROH B 2 . ? 10.650 14.070 20.540 1.00 0.00 ? 1 ROH ? O1 1
#