Solution Structure of the Target Recognition Domain of Zoocin A
MRGSHHHHHH GSEPTTPTTN LKIYKVDDLQ KINGIWQVRN NILVPTDFTW VDNGIAADDV IEVTSNGTRT SDQVLQKGGY FVINPNNVKS VGTPMKGSGG LSWAQVNFTT GGNVWLNTTS KDNLLYGK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.5 % (1260 of 1457) | 84.9 % (636 of 749) | 86.0 % (484 of 563) | 96.6 % (140 of 145) |
Backbone | 97.2 % (737 of 758) | 97.4 % (258 of 265) | 97.3 % (360 of 370) | 96.7 % (119 of 123) |
Sidechain | 78.4 % (637 of 813) | 78.1 % (378 of 484) | 77.5 % (238 of 307) | 95.5 % (21 of 22) |
Aromatic | 29.4 % (37 of 126) | 52.4 % (33 of 63) | 0.0 % (0 of 59) | 100.0 % (4 of 4) |
Methyl | 92.3 % (131 of 142) | 93.0 % (66 of 71) | 91.5 % (65 of 71) |
1. Target Recognition Domain of Zoocin A
MRGSHHHHHH GSEPTTPTTN LKIYKVDDLQ KINGIWQVRN NILVPTDFTW VDNGIAADDV IEVTSNGTRT SDQVLQKGGY FVINPNNVKS VGTPMKGSGG LSWAQVNFTT GGNVWLNTTS KDNLLYGKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details multiple samples of N-15 enriched protein were employed in this study at pH values ranging from 5.6 to 7.0.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Target Recognition Domain of Zoocin A | [U-90% 15N] | 0.7 ~ 1.4 mM | |
7 | potassium phosphate | natural abundance | 10 mM | |
8 | sodium azide | natural abundance | 0.1 mM | |
9 | H2O | natural abundance | 95 % | |
10 | D2O | natural abundance | 5 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | Target Recognition Domain of Zoocin A | natural abundance | 0.7 ~ 1.4 mM | |
12 | potassium phosphate | natural abundance | 10 mM | |
13 | sodium azide | natural abundance | 0.1 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | natural abundance | 10 % |
Solvent system 99.8% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
16 | Target Recognition Domain of Zoocin A | natural abundance | 0.7 ~ 1.4 mM | |
17 | potassium phosphate | natural abundance | 10 mM | |
18 | sodium azide | natural abundance | 0.1 mM | |
19 | D2O | natural abundance | 99.8 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details multiple samples of N-15 enriched protein were employed in this study at pH values ranging from 5.6 to 7.0.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Target Recognition Domain of Zoocin A | [U-90% 15N] | 0.7 ~ 1.4 mM | |
7 | potassium phosphate | natural abundance | 10 mM | |
8 | sodium azide | natural abundance | 0.1 mM | |
9 | H2O | natural abundance | 95 % | |
10 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | Target Recognition Domain of Zoocin A | natural abundance | 0.7 ~ 1.4 mM | |
12 | potassium phosphate | natural abundance | 10 mM | |
13 | sodium azide | natural abundance | 0.1 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
11 | Target Recognition Domain of Zoocin A | natural abundance | 0.7 ~ 1.4 mM | |
12 | potassium phosphate | natural abundance | 10 mM | |
13 | sodium azide | natural abundance | 0.1 mM | |
14 | H2O | natural abundance | 90 % | |
15 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details multiple samples of N-15 enriched protein were employed in this study at pH values ranging from 5.6 to 7.0.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Target Recognition Domain of Zoocin A | [U-90% 15N] | 0.7 ~ 1.4 mM | |
7 | potassium phosphate | natural abundance | 10 mM | |
8 | sodium azide | natural abundance | 0.1 mM | |
9 | H2O | natural abundance | 95 % | |
10 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz triple resonance probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 297 (±2) K, pH 7.0 (±0.1), Details pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Target Recognition Domain of Zoocin A | [U-95% 13C; U-90% 15N] | 2.4 (±0.1) mM | |
2 | potassium phosphate | natural abundance | 10 (±0.1) mM | |
3 | sodium azide | natural abundance | 0.1 (±0.01) mM | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18404_2ls0.nef |
Input source #2: Coordindates | 2ls0.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
1 | 1 | 128 | 0 | 0 | 100.0 |
Content subtype: combined_18404_2ls0.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MRGSHHHHHHGSEPTTPTTNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGSGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MRGSHHHHHHGSEPTTPTTNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGSGG -------110-------120-------- LSWAQVNFTTGGNVWLNTTSKDNLLYGK |||||||||||||||||||||||||||| LSWAQVNFTTGGNVWLNTTSKDNLLYGK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
20 | ASN | CG | 177.27 |
30 | GLN | CD | 179.61 |
33 | ASN | CG | 178.08 |
37 | GLN | CD | 178.08 |
39 | ARG | CZ | 158.34 |
40 | ASN | CG | 174.2 |
41 | ASN | CG | 175.8 |
53 | ASN | CG | 176.53 |
66 | ASN | CG | 177.24 |
76 | GLN | CD | 180.89 |
84 | ASN | CG | 177.25 |
86 | ASN | CG | 176.98 |
87 | ASN | CG | 176.7 |
105 | GLN | CD | 179.57 |
107 | ASN | CG | 176.5 |
113 | ASN | CG | 176.1 |
117 | ASN | CG | 175.03 |
123 | ASN | CG | 177.21 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 749 | 631 | 84.2 |
13C chemical shifts | 563 | 483 | 85.8 |
15N chemical shifts | 148 | 141 | 95.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 265 | 257 | 97.0 |
13C chemical shifts | 256 | 246 | 96.1 |
15N chemical shifts | 123 | 119 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 484 | 374 | 77.3 |
13C chemical shifts | 307 | 237 | 77.2 |
15N chemical shifts | 25 | 22 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 73 | 66 | 90.4 |
13C chemical shifts | 73 | 64 | 87.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 33 | 52.4 |
13C chemical shifts | 59 | 0 | 0.0 |
15N chemical shifts | 4 | 4 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MRGSHHHHHHGSEPTTPTTNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGSGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | .............PTTPTTNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGS.G -------110-------120-------- LSWAQVNFTTGGNVWLNTTSKDNLLYGK |||||||||||||||||||||||||||| LSWAQVNFTTGGNVWLNTTSKDNLLYGK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MRGSHHHHHHGSEPTTPTTNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGSGG ||||| ||| ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....HHHHH.GSE.TTP.TNLKIYKVDDLQKINGIWQVRNNILVPTDFTWVDNGIAADDVIEVTSNGTRTSDQVLQKGGYFVINPNNVKSVGTPMKGSGG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------- LSWAQVNFTTGGNVWLNTTSKDNLLYGK |||||||||||||||||| |||||||| LSWAQVNFTTGGNVWLNT.SKDNLLYG -------110-------120-------