data_15302
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
a novel lectin-like peptide from Odorrana grahami
;
_BMRB_accession_number 15302
_BMRB_flat_file_name bmr15302.str
_Entry_type new
_Submission_date 2007-06-13
_Accession_date 2007-06-13
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Li Jun . .
2 Li Jianxu . .
3 Lin Donghai . .
4 Lai Ren . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 93
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-08-15 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_title 'Odorranalectin is a small peptide lectin with potential for drug delivery and targeting.'
_Citation_status published
_Citation_type journal
_PubMed_ID 18584053
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Li Jianxu . .
2 Wu Hongbing . .
3 Hong Jing . .
4 Xu Xueqing . .
5 Yang Hailong . .
6 Wu Bingxian . .
7 Wang Yipeng . .
8 Zhu Jianhua . .
9 Lai Ren . .
10 Jiang Xinguo . .
11 Lin Donghai . .
12 Prescott Mark C. .
13 Rees Huw H. .
stop_
_Journal_abbreviation 'PLoS ONE'
_Journal_name_full 'PLoS ONE'
_Journal_volume 3
_Journal_issue 6
_Page_first e2381
_Page_last e2381
_Year 2008
loop_
_Keyword
lectin
peptide
Odorrana
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Odorrana
loop_
_Mol_system_component_name
_Mol_label
Odorrana $entity
stop_
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
save_
########################
# Monomeric polymers #
########################
save_entity
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity
_Molecular_mass 1894.231
_Mol_thiol_state 'all disulfide bound'
##############################
# Polymer residue sequence #
##############################
_Residue_count 17
_Mol_residue_sequence YASPKCFRYPNGVLACT
loop_
_Residue_seq_code
_Residue_label
1 TYR 2 ALA 3 SER 4 PRO 5 LYS
6 CYS 7 PHE 8 ARG 9 TYR 10 PRO
11 ASN 12 GLY 13 VAL 14 LEU 15 ALA
16 CYS 17 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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 20001 odorranalectin 100.00 17 100.00 100.00 8.56e-03
PDB 2JQW "A Novel Lectin-Like Peptide From Odorrana Grahami" 100.00 17 100.00 100.00 8.56e-03
GB ABW34702 "odorranalectin precursor [Odorrana grahami]" 100.00 61 100.00 100.00 5.73e-04
GB ADV36145 "odorranalectin-HN1 antimicrobial peptide precursor [Odorrana hainanensis]" 100.00 61 100.00 100.00 1.35e-03
stop_
save_
########################################
# Molecular bond linkage definitions #
########################################
save_crosslink_bonds
_Saveframe_category crosslink_bonds
loop_
_Bond_order
_Bond_type
_Atom_one_mol_system_component_name
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_mol_system_component_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
single disulfide Odorrana 6 6 SG Odorrana 16 16 SG
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity 'Yunnanfu frog' 167935 Eukaryota Metazoa Odorrana grahami
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
$entity 'purified from the natural source' . . . . ?
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity 2 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
save_
save_ARIA
_Saveframe_category software
_Name ARIA
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
'structure solution'
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pressure 1 . atm
temperature 298.1 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0 internal direct ? ? ? 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
loop_
_Experiment_label
'2D 1H-1H TOCSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Odorrana
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 TYR H H 8.339 0.019 1
2 1 1 TYR HA H 4.238 0.002 1
3 1 1 TYR HB2 H 3.273 0.008 1
4 1 1 TYR HB3 H 3.054 0.010 1
5 1 1 TYR HD1 H 7.326 0.006 1
6 1 1 TYR HE1 H 7.232 0.006 1
7 1 1 TYR HE2 H 6.950 0.003 1
8 2 2 ALA H H 8.916 0.010 1
9 2 2 ALA HA H 4.730 0.006 1
10 2 2 ALA HB H 1.508 0.008 1
11 3 3 SER H H 8.501 0.008 1
12 3 3 SER HA H 5.315 0.000 1
13 3 3 SER HB2 H 3.913 0.003 1
14 3 3 SER HB3 H 3.821 0.008 1
15 4 4 PRO HA H 4.632 0.006 1
16 4 4 PRO HB2 H 2.241 0.006 1
17 4 4 PRO HB3 H 2.047 0.004 1
18 4 4 PRO HD2 H 3.899 0.003 1
19 4 4 PRO HG2 H 2.004 0.013 1
20 4 4 PRO HG3 H 2.004 0.013 1
21 5 5 LYS H H 8.322 0.012 1
22 5 5 LYS HA H 4.512 0.005 1
23 5 5 LYS HB2 H 1.769 0.013 1
24 5 5 LYS HB3 H 1.583 0.003 1
25 5 5 LYS HD2 H 1.870 0.010 1
26 5 5 LYS HD3 H 1.870 0.010 1
27 5 5 LYS HE2 H 3.008 0.005 1
28 5 5 LYS HE3 H 3.008 0.005 1
29 5 5 LYS HG2 H 1.566 0.002 1
30 5 5 LYS HG3 H 1.566 0.002 1
31 6 6 CYS H H 8.252 0.011 1
32 6 6 CYS HA H 4.582 0.007 1
33 6 6 CYS HB2 H 2.589 0.006 2
34 6 6 CYS HB3 H 2.589 0.006 2
35 7 7 PHE H H 8.280 0.003 1
36 7 7 PHE HA H 4.779 0.004 1
37 7 7 PHE HB2 H 2.826 0.007 2
38 7 7 PHE HD1 H 7.711 0.011 1
39 7 7 PHE HD2 H 7.214 0.006 1
40 8 8 ARG H H 8.333 0.008 1
41 8 8 ARG HA H 4.617 0.008 1
42 8 8 ARG HB2 H 1.879 0.007 1
43 8 8 ARG HB3 H 1.731 0.016 1
44 8 8 ARG HD2 H 3.293 0.009 1
45 8 8 ARG HD3 H 3.293 0.009 1
46 8 8 ARG HE H 7.737 0.009 1
47 8 8 ARG HG2 H 1.695 0.011 1
48 8 8 ARG HG3 H 1.695 0.011 1
49 8 8 ARG HH21 H 7.528 0.014 2
50 9 9 TYR H H 8.500 0.008 1
51 9 9 TYR HA H 4.825 0.011 1
52 9 9 TYR HB2 H 3.221 0.017 1
53 9 9 TYR HB3 H 2.996 0.007 1
54 9 9 TYR HD1 H 7.362 0.009 1
55 9 9 TYR HD2 H 6.928 0.004 1
56 10 10 PRO HA H 4.582 0.005 1
57 10 10 PRO HB2 H 2.281 0.007 1
58 10 10 PRO HB3 H 2.197 0.008 1
59 10 10 PRO HD2 H 3.895 0.016 1
60 10 10 PRO HD3 H 3.782 0.005 1
61 10 10 PRO HG2 H 2.105 0.007 1
62 10 10 PRO HG3 H 2.105 0.007 1
63 11 11 ASN H H 8.091 0.036 1
64 11 11 ASN HA H 4.780 0.005 1
65 11 11 ASN HB2 H 3.175 0.004 1
66 11 11 ASN HB3 H 2.998 0.007 1
67 11 11 ASN HD21 H 7.326 0.006 1
68 11 11 ASN HD22 H 6.987 0.007 1
69 12 12 GLY H H 8.243 0.007 1
70 12 12 GLY HA2 H 4.025 0.004 1
71 13 13 VAL H H 7.979 0.009 1
72 13 13 VAL HA H 4.406 0.003 1
73 13 13 VAL HB H 2.265 0.009 1
74 13 13 VAL HG1 H 1.110 0.008 1
75 13 13 VAL HG2 H 1.076 0.001 1
76 14 14 LEU H H 8.301 0.011 1
77 14 14 LEU HA H 4.600 0.011 1
78 14 14 LEU HB2 H 1.858 0.008 1
79 14 14 LEU HB3 H 1.729 0.011 1
80 14 14 LEU HD1 H 1.097 0.006 1
81 14 14 LEU HD2 H 1.047 0.001 1
82 14 14 LEU HG H 1.686 0.002 1
83 15 15 ALA H H 8.215 0.011 1
84 15 15 ALA HA H 4.566 0.004 1
85 15 15 ALA HB H 1.442 0.010 1
86 16 16 CYS H H 8.441 0.011 1
87 16 16 CYS HA H 4.704 0.006 1
88 16 16 CYS HB2 H 2.684 0.007 1
89 16 16 CYS HB3 H 2.684 0.007 1
90 17 17 THR H H 7.862 0.007 1
91 17 17 THR HA H 4.424 0.006 1
92 17 17 THR HB H 4.380 0.005 1
93 17 17 THR HG2 H 1.254 0.008 1
stop_
save_