data_17184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lactose Binding to Galectin-1 Modulates Structural Dynamics, Increases Conformational Entropy, and Occurs with Apparent Negative Cooperativity ; _BMRB_accession_number 17184 _BMRB_flat_file_name bmr17184.str _Entry_type original _Submission_date 2010-09-10 _Accession_date 2010-09-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesmelova Irina V. . 2 Ermakova Elena . . 3 Daragan Vladimir A. . 4 Pang Mabel . . 5 Menendez Margarita . . 6 Lagartera Laura . . 7 Solis Dolores . . 8 Baum Linda G. . 9 Mayo Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count pKa_values 1 binding_constants 1 stop_ loop_ _Data_type _Data_type_count "pH NMR parameter values" 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Lactose Binding to Galectin-1 Modulates Structural Dynamics, Increases Conformational Entropy, and Occurs with Apparent Negative Cooperativity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20184898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesmelova Irina V. . 2 Ermakova Elena . . 3 Daragan Vladimir A. . 4 Pang Mabel . . 5 Menendez Margarita . . 6 Lagartera Laura . . 7 Solis Dolores . . 8 Baum Linda G. . 9 Mayo Kevin H. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 397 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1209 _Page_last 1230 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gal1/LAT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gal1 $gal1 LAT $LAT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gal1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gal1 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MACGLVASNLNLKPGECLRV RGEVAPDAKSFVLNLGKDSN NLCLHFNPRFNAHGDANTIV CNSKDGGAWGTEQREAVFPF QPGSVAEVCITFDQANLTVK LPDGYEFKFPNRLNLEAINY MAADGDFKIKCVAFD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 CYS 4 GLY 5 LEU 6 VAL 7 ALA 8 SER 9 ASN 10 LEU 11 ASN 12 LEU 13 LYS 14 PRO 15 GLY 16 GLU 17 CYS 18 LEU 19 ARG 20 VAL 21 ARG 22 GLY 23 GLU 24 VAL 25 ALA 26 PRO 27 ASP 28 ALA 29 LYS 30 SER 31 PHE 32 VAL 33 LEU 34 ASN 35 LEU 36 GLY 37 LYS 38 ASP 39 SER 40 ASN 41 ASN 42 LEU 43 CYS 44 LEU 45 HIS 46 PHE 47 ASN 48 PRO 49 ARG 50 PHE 51 ASN 52 ALA 53 HIS 54 GLY 55 ASP 56 ALA 57 ASN 58 THR 59 ILE 60 VAL 61 CYS 62 ASN 63 SER 64 LYS 65 ASP 66 GLY 67 GLY 68 ALA 69 TRP 70 GLY 71 THR 72 GLU 73 GLN 74 ARG 75 GLU 76 ALA 77 VAL 78 PHE 79 PRO 80 PHE 81 GLN 82 PRO 83 GLY 84 SER 85 VAL 86 ALA 87 GLU 88 VAL 89 CYS 90 ILE 91 THR 92 PHE 93 ASP 94 GLN 95 ALA 96 ASN 97 LEU 98 THR 99 VAL 100 LYS 101 LEU 102 PRO 103 ASP 104 GLY 105 TYR 106 GLU 107 PHE 108 LYS 109 PHE 110 PRO 111 ASN 112 ARG 113 LEU 114 ASN 115 LEU 116 GLU 117 ALA 118 ILE 119 ASN 120 TYR 121 MET 122 ALA 123 ALA 124 ASP 125 GLY 126 ASP 127 PHE 128 LYS 129 ILE 130 LYS 131 CYS 132 VAL 133 ALA 134 PHE 135 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15800 galectin-1 99.26 134 100.00 100.00 1.16e-92 PDB 1GZW "X-Ray Crystal Structure Of Human Galectin-1" 99.26 134 100.00 100.00 1.16e-92 PDB 1W6M "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Galactose" 99.26 134 98.51 98.51 1.30e-90 PDB 1W6N "X-Ray Crystal Structure Of C2s Human Galectin-1" 99.26 134 98.51 98.51 1.30e-90 PDB 1W6O "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Lactose" 99.26 134 98.51 98.51 1.30e-90 PDB 1W6P "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With N-Acetyl-Lactosamine" 99.26 134 98.51 98.51 1.30e-90 PDB 1W6Q "X-Ray Crystal Structure Of R111h Human Galectin-1" 99.26 134 99.25 99.25 7.50e-92 PDB 2KM2 "Galectin-1 Dimer" 99.26 134 100.00 100.00 1.16e-92 PDB 3OY8 "Crystal Structure Of Human Galectin-1 In Complex With Lactobionic Acid" 99.26 134 97.76 97.76 3.29e-89 PDB 3OYW "Crystal Structure Of Human Galectin-1 In Complex With Thiodigalactoside" 99.26 134 97.76 97.76 3.29e-89 PDB 3T2T "Crystal Structure Of Human Galectin-1 In Complex With Methyl 2-o- Acetyl-3-o-toluoyl-beta-d-talopyranoside" 100.00 135 97.78 97.78 4.00e-90 PDB 3W58 "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p21)" 99.26 134 100.00 100.00 1.16e-92 PDB 3W59 "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p212121)" 99.26 134 100.00 100.00 1.16e-92 DBJ BAC77389 "putative MAPK activating protein [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 DBJ BAG35095 "unnamed protein product [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 DBJ BAG72608 "lectin, galactoside-binding, soluble, 1 [synthetic construct]" 100.00 135 100.00 100.00 1.01e-93 EMBL CAA32938 "unnamed protein product [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 EMBL CAA33328 "14 kDa beta-galactoside-binding lectin [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 EMBL CAG30397 "LGALS1 [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 EMBL CAH92239 "hypothetical protein [Pongo abelii]" 100.00 135 97.04 97.78 1.82e-91 EMBL CAK54541 "LGALS1 [synthetic construct]" 100.00 135 100.00 100.00 1.01e-93 GB AAA36170 "lectin precursor [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 GB AAB00777 "14 kDa beta-galactoside-binding lectin [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 GB AAH01693 "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 GB AAH20675 "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 GB AAP35421 "lectin, galactoside-binding, soluble, 1 (galectin 1) [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 PRF 1409286A "beta galactoside binding lectin" 99.26 134 100.00 100.00 1.16e-92 PRF 1713410A "beta galactoside soluble lectin" 99.26 134 100.00 100.00 1.16e-92 REF NP_001126310 "galectin-1 [Pongo abelii]" 100.00 135 97.04 97.78 1.82e-91 REF NP_001135409 "galectin-1 [Papio anubis]" 100.00 135 97.78 99.26 3.53e-92 REF NP_001162098 "galectin-1 [Macaca mulatta]" 100.00 135 97.78 99.26 3.53e-92 REF NP_002296 "galectin-1 [Homo sapiens]" 100.00 135 100.00 100.00 1.01e-93 REF XP_001162104 "PREDICTED: galectin-1 [Pan troglodytes]" 100.00 135 100.00 100.00 1.01e-93 SP P09382 "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa laminin-binding protein; Short=HLBP14; AltName: Full=14 kDa lectin;" 100.00 135 100.00 100.00 1.01e-93 SP Q5R7M1 "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa lectin; AltName: Full=Beta-galactoside-binding lectin L-14-I; AltNa" 100.00 135 97.04 97.78 1.82e-91 stop_ save_ ############# # Ligands # ############# save_LAT _Saveframe_category ligand _Mol_type "non-polymer (saccharide)" _Name_common "LAT (LACTOSE)" _BMRB_code . _PDB_code LAT _Molecular_mass 342.296 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:54:58 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? O1' O1' O . 0 . ? O2' O2' O . 0 . ? O3' O3' O . 0 . ? O5' O5' O . 0 . ? O6' O6' O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? HO1' HO1' H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO6' HO6' H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 C4' ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING C1' C2' ? ? SING C1' O1' ? ? SING C1' O5' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' O2' ? ? SING C2' H2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING C5' C6' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C6' O6' ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING O1' HO1' ? ? SING O2' HO2' ? ? SING O3' HO3' ? ? SING O6' HO6' ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gal1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $gal1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'LAT was titrated into solution' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $gal1 . uM 34 2000 '[U-13C; U-15N]' 'potassium phosphate buffer' 20 mM . . 'natural abundance' 'deuterated DTT' 2 mM . . 'natural abundance' $LAT . mM 0 100 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 7 . pH pressure ambient . atm stop_ save_ save_pH_titration _Saveframe_category pKa_value_data_set _Details . loop_ _Software_label $NMRPipe $NMRView stop_ loop_ _Experiment_label $2D_1H-15N_HSQC_1 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Expt_observed_parameter 'chemcial shifts' _Text_data_format . _Text_data . save_