Solution NMR structure of HDMX in complex with Zn and MCo-52-2
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 2:CYS4:SG | 2:CYS21:SG |
2 | disulfide | sing | 2:CYS11:SG | 2:CYS23:SG |
3 | disulfide | sing | 2:CYS17:SG | 2:CYS29:SG |
4 | covalent | sing | 2:GLY1:SG | 2:ASP34:SG |
5 | disulfide | sing | 1:CYS17:SG | 3:ZN1:ZN |
6 | disulfide | sing | 1:CYS20:SG | 3:ZN1:ZN |
7 | disulfide | sing | 1:CYS40:SG | 3:ZN1:ZN |
8 | disulfide | sing | 1:CYS43:SG | 3:ZN1:ZN |
9 | disulfide | sing | 1:HIS31:SG | 3:ZN1:ZN |
10 | disulfide | sing | 1:HIS36:SG | 3:ZN1:ZN |
11 | disulfide | sing | 1:CYS54:SG | 3:ZN1:ZN |
12 | disulfide | sing | 1:CYS57:SG | 3:ZN1:ZN |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.0 % (1022 of 1161) | 95.0 % (574 of 604) | 78.2 % (348 of 445) | 89.3 % (100 of 112) |
Backbone | 83.2 % (511 of 614) | 96.7 % (207 of 214) | 69.1 % (208 of 301) | 97.0 % (96 of 99) |
Sidechain | 94.1 % (602 of 640) | 94.1 % (367 of 390) | 97.5 % (231 of 237) | 30.8 % (4 of 13) |
Aromatic | 90.6 % (58 of 64) | 90.6 % (29 of 32) | 90.6 % (29 of 32) | |
Methyl | 100.0 % (94 of 94) | 100.0 % (47 of 47) | 100.0 % (47 of 47) |
1. entity 1
GSHMYSGEDC QNLLKPCSLC EKRPRDGNII HGRTGHLVTC FHCARRLKKA GASCPICKKE IQLVIKVFIA2. entity 2
GGVCPNLYLL CRRDSDCPGA CICRHDSYCG SGSDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM Hdmx, 0.100 mM [U-100% 13C; U-100% 15N] MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | Hdmx | natural abundance | 0.100 mM | |
4 | MCo-52-2 | [U-100% 13C; U-100% 15N] | 0.100 mM |
Bruker Ascend - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.100 mM [U-100% 13C; U-100% 15N] Hdmx, 0.100 mM MCo-52-2, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Hdmx | [U-100% 13C; U-100% 15N] | 0.100 mM | |
2 | MCo-52-2 | natural abundance | 0.100 mM |
Properties
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
2:4:CYS:SG | 2:21:CYS:SG | oxidized, CA 53.38, CB 41.834 ppm | oxidized, CA 56.739, CB 46.597 ppm | n/a |
2:11:CYS:SG | 2:23:CYS:SG | oxidized, CA 53.716, CB 48.045 ppm | oxidized, CA 55.263, CB 38.277 ppm | n/a |
2:17:CYS:SG | 2:29:CYS:SG | oxidized, CA 52.085, CB 40.754 ppm | oxidized, CA 55.781, CB 40.374 ppm | n/a |
2:1:GLY:SG | 2:34:ASP:SG | unknown | unknown | n/a |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Non-standard residues
NoneContent subtype: bmr30899_3.str
Assigned chemical shifts
--------10--------20--------30---- GGVCPNLYLLCRRDSDCPGACICRHDSYCGSGSD |||||||||||||||||||||||||||||||||| GGVCPNLYLLCRRDSDCPGACICRHDSYCGSGSD
--------10--------20--------30--------40--------50--------60--------70 GSHMYSGEDCQNLLKPCSLCEKRPRDGNIIHGRTGHLVTCFHCARRLKKAGASCPICKKEIQLVIKVFIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..HMYSGEDCQNLLKPCSLCEKRPRDGNIIHGRTGHLVTCFHCARRLKKAGASCPICKKEIQLVIKVFIA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 176 | 176 | 100.0 |
13C chemical shifts | 131 | 97 | 74.0 |
15N chemical shifts | 36 | 36 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 71 | 100.0 |
13C chemical shifts | 68 | 34 | 50.0 |
15N chemical shifts | 32 | 32 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 105 | 105 | 100.0 |
13C chemical shifts | 63 | 63 | 100.0 |
15N chemical shifts | 4 | 4 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 11 | 11 | 100.0 |
13C chemical shifts | 11 | 11 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 10 | 10 | 100.0 |
13C chemical shifts | 10 | 10 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 428 | 398 | 93.0 |
13C chemical shifts | 314 | 235 | 74.8 |
15N chemical shifts | 76 | 64 | 84.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 143 | 136 | 95.1 |
13C chemical shifts | 140 | 67 | 47.9 |
15N chemical shifts | 67 | 64 | 95.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 285 | 262 | 91.9 |
13C chemical shifts | 174 | 168 | 96.6 |
15N chemical shifts | 9 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 37 | 36 | 97.3 |
13C chemical shifts | 37 | 36 | 97.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 22 | 19 | 86.4 |
13C chemical shifts | 22 | 19 | 86.4 |