Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics
MDTTQVTLIH KILAAADERN LPLWIGGGWA IDARLGRVTR KHDDIDLTFP GERRGELEAI VEMLGGRVME ELDYGFLAEI GDELLDCEPA WWADEAYEIA EAPQGSCPEA AEGVIAGRPV RCNSWEAIIW DYFYYADEVP PVDWPTKHIE SYRLACTSLG AEKVEVLRAA FRSRYAALEH HHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.9 % (1833 of 2109) | 83.8 % (908 of 1084) | 90.6 % (759 of 838) | 88.8 % (166 of 187) |
Backbone | 93.8 % (1024 of 1092) | 94.4 % (354 of 375) | 93.5 % (506 of 541) | 93.2 % (164 of 176) |
Sidechain | 81.0 % (962 of 1188) | 77.3 % (548 of 709) | 88.0 % (412 of 468) | 18.2 % (2 of 11) |
Aromatic | 43.1 % (93 of 216) | 18.5 % (20 of 108) | 72.3 % (73 of 101) | 0.0 % (0 of 7) |
Methyl | 94.3 % (200 of 212) | 94.3 % (100 of 106) | 94.3 % (100 of 106) |
1. 2''-aminoglycoside nucleotidyltransferase
MDTTQVTLIH KILAAADERN LPLWIGGGWA IDARLGRVTR KHDDIDLTFP GERRGELEAI VEMLGGRVME ELDYGFLAEI GDELLDCEPA WWADEAYEIA EAPQGSCPEA AEGVIAGRPV RCNSWEAIIW DYFYYADEVP PVDWPTKHIE SYRLACTSLG AEKVEVLRAA FRSRYAALEH HHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | 2''-aminoglycoside nucleotidyltransferase | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_30133_5kqj.nef |
Input source #2: Coordindates | 5kqj.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
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA -------110-------120-------130-------140-------150-------160-------170-------180----- EAPQGSCPEAAEGVIAGRPVRCNSWEAIIWDYFYYADEVPPVDWPTKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EAPQGSCPEAAEGVIAGRPVRCNSWEAIIWDYFYYADEVPPVDWPTKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 185 | 0 | 0 | 100.0 |
Content subtype: combined_30133_5kqj.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA -------110-------120-------130-------140-------150-------160-------170-------180----- EAPQGSCPEAAEGVIAGRPVRCNSWEAIIWDYFYYADEVPPVDWPTKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH |||||| |||||||||||||| ||||||||||||||||| |||| |||||||||||||||||||||||||||||||||||||||| EAPQGS.PEAAEGVIAGRPVR.NSWEAIIWDYFYYADEV.PVDW.TKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
10 | HIS | CG | 130.096 |
24 | TRP | CD2 | 126.914 |
24 | TRP | CE2 | 139.125 |
29 | TRP | CD2 | 127.637 |
29 | TRP | CE2 | 136.472 |
42 | HIS | CG | 131.072 |
49 | PHE | CG | 131.8 |
74 | TYR | CG | 124.994 |
76 | PHE | CG | 131.999 |
91 | TRP | CD2 | 128.005 |
91 | TRP | CE2 | 137.642 |
92 | TRP | CD2 | 127.333 |
92 | TRP | CE2 | 136.435 |
97 | TYR | CG | 124.759 |
125 | TRP | CD2 | 127.963 |
125 | TRP | CE2 | 137.571 |
130 | TRP | CD2 | 128.569 |
130 | TRP | CE2 | 138.002 |
132 | TYR | CG | 124.435 |
133 | PHE | CG | 130.8 |
134 | TYR | CG | 124.66 |
135 | TYR | CG | 124.988 |
144 | TRP | CD2 | 128.808 |
144 | TRP | CE2 | 139.309 |
148 | HIS | CG | 130.221 |
152 | TYR | CG | 123.287 |
171 | PHE | CG | 134.865 |
175 | TYR | CG | 124.003 |
180 | HIS | CG | 131.384 |
181 | HIS | CG | 130.734 |
182 | HIS | CG | 129.379 |
183 | HIS | CG | 130.186 |
184 | HIS | CG | 129.761 |
185 | HIS | CG | 130.98 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1084 | 867 | 80.0 |
13C chemical shifts | 838 | 744 | 88.8 |
15N chemical shifts | 200 | 167 | 83.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 375 | 349 | 93.1 |
13C chemical shifts | 370 | 340 | 91.9 |
15N chemical shifts | 176 | 165 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 709 | 518 | 73.1 |
13C chemical shifts | 468 | 404 | 86.3 |
15N chemical shifts | 24 | 2 | 8.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 109 | 101 | 92.7 |
13C chemical shifts | 109 | 102 | 93.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 108 | 0 | 0.0 |
13C chemical shifts | 101 | 73 | 72.3 |
15N chemical shifts | 7 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA ||| ||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||| |||| ||||||||| MDT.QVTLI.KILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFL..IGDELL.CEPA.WADEAYEIA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180----- EAPQGSCPEAAEGVIAGRPVRCNSWEAIIWDYFYYADEVPPVDWPTKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH |||||||||||||||||||||||| ||| ||||||| || |||||||||||| ||||||||||||||||||||||||||| EAPQGSCPEAAEGVIAGRPVRCNS.EAI..DYFYYAD...PV.WPTKHIESYRLA.TSLGAEKVEVLRAAFRSRYAALEHHHH -------110-------120-------130-------140-------150-------160-------170-------180---
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MDTTQVTLIHKILAAADERNLPLWIGGGWAIDARLGRVTRKHDDIDLTFPGERRGELEAIVEMLGGRVMEELDYGFLAEIGDELLDCEPAWWADEAYEIA |||||||||||||||| || |||||||||||||| ||||||| |||||||||||| || || | |||||| |||||| || | | || ..TTQVTLIHKILAAADE.NL..WIGGGWAIDARLGR.......IDLTFPG.RRGELEAIVEML.GR.ME.L..GFLAEI..ELLDCE.AW.A..A.EI. --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180----- EAPQGSCPEAAEGVIAGRPVRCNSWEAIIWDYFYYADEVPPVDWPTKHIESYRLACTSLGAEKVEVLRAAFRSRYAALEHHHHHH | | ||| | || |||| ||||| || || | |||||||||||||||||||||||||||||||| .A...S......GVI..R.VR.NSWE.IIWDY..YA..VP..D.PTKHIESYRLACTSLGAEKVEVLRAAFRSRYA -------110-------120-------130-------140-------150-------160-------170------