Solution structure of the N-terminal domain of human anamorsin
MADFGISAGQ FVAVVWDKSS PVEALKGLVD KLQALTGNEG RVSVENIKQL LQSAHKESSF DIILSGLVPG STTLHSAEIL AEIARILRPG GCLFLKEPVE TAVDNNSKVK TASKLCSALT LSGLVEVKEL QREPLTPEEV QSVREHLGHE SDNLLFVQIT GKKPNFEVGS SR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.1 % (1822 of 1956) | 92.6 % (937 of 1012) | 92.7 % (709 of 765) | 98.3 % (176 of 179) |
Backbone | 98.4 % (1002 of 1018) | 99.4 % (348 of 350) | 97.6 % (491 of 503) | 98.8 % (163 of 165) |
Sidechain | 89.2 % (978 of 1097) | 89.0 % (589 of 662) | 89.3 % (376 of 421) | 92.9 % (13 of 14) |
Aromatic | 44.3 % (39 of 88) | 77.3 % (34 of 44) | 11.6 % (5 of 43) | 0.0 % (0 of 1) |
Methyl | 98.2 % (224 of 228) | 96.5 % (110 of 114) | 100.0 % (114 of 114) |
1. Anamorsin
MADFGISAGQ FVAVVWDKSS PVEALKGLVD KLQALTGNEG RVSVENIKQL LQSAHKESSF DIILSGLVPG STTLHSAEIL AEIARILRPG GCLFLKEPVE TAVDNNSKVK TASKLCSALT LSGLVEVKEL QREPLTPEEV QSVREHLGHE SDNLLFVQIT GKKPNFEVGS SRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Anamorsin | [U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DTT | natural abundance | 2 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene protons | 61.5 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene protons | 61.5 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene protons | 61.5 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene protons | 61.5 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Anamorsin | [U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DTT | natural abundance | 2 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Anamorsin | [U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DTT | natural abundance | 2 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Anamorsin | [U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DTT | natural abundance | 2 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Anamorsin | [U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | DTT | natural abundance | 2 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | anamorsin | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | DTT | natural abundance | 2 mM | |
9 | H2O | natural abundance | 90 % | |
10 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17646_2ld4.nef |
Input source #2: Coordindates | 2ld4.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------ GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -100-------110-------120-------130-------140-------150-------160-------170-- EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR -------110-------120-------130-------140-------150-------160-------170------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 176 | 0 | 0 | 100.0 |
Content subtype: combined_17646_2ld4.nef
Assigned chemical shifts
------------10--------20--------30--------40--------50--------60--------70--------80--------90------ GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....MADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK -100-------110-------120-------130-------140-------150-------160-------170-- EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
55 | HIS | ND1 | 234.3 |
55 | HIS | NE2 | 169.4 |
75 | HIS | HD1 | 6.76 |
75 | HIS | ND1 | 244.6 |
75 | HIS | NE2 | 174.0 |
146 | HIS | ND1 | 236.3 |
146 | HIS | NE2 | 170.4 |
149 | HIS | ND1 | 238.5 |
149 | HIS | NE2 | 172.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1032 | 921 | 89.2 |
13C chemical shifts | 782 | 703 | 89.9 |
15N chemical shifts | 189 | 176 | 93.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 359 | 347 | 96.7 |
13C chemical shifts | 352 | 333 | 94.6 |
15N chemical shifts | 169 | 163 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 673 | 574 | 85.3 |
13C chemical shifts | 430 | 370 | 86.0 |
15N chemical shifts | 20 | 13 | 65.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 116 | 109 | 94.0 |
13C chemical shifts | 116 | 113 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 32 | 65.3 |
13C chemical shifts | 48 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
------------10--------20--------30--------40--------50--------60--------70--------80--------90------ GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....MADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK -100-------110-------120-------130-------140-------150-------160-------170-- EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR
------------10--------20--------30--------40--------50--------60--------70--------80--------90------ GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK |||||||| ||| |||||||| | || || ||| || || ||||||||| || ||||||||| ||||| .............QFVAVVWD..SPV.ALKGLVDK.Q.LT...GR...ENI.QL.QS....SSFDIILSG.........SA..LAEIARILR..GCLFL. ------------10--------20--------30--------40--------50--------60--------70--------80--------90------ -100-------110-------120-------130-------140-------150-------160-------170-- EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR | | || |||||||| | | | | | |||||||| | | || |||||| ..V.T.........TA.KLCSALTL...V..K.L..E..T..EVQSVREH.G....N.LF.QITGKK -100-------110-------120-------130-------140-------150-------160---
Dihedral angle restraints
------------10--------20--------30--------40--------50--------60--------70--------80--------90------ GSFTMADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHKESSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| ....MADFGISAGQFVAVVWDKSSPVEALKGLVDKLQALTGNEGRVSVENIKQLLQSAHK.SSFDIILSGLVPGSTTLHSAEILAEIARILRPGGCLFLK ------------10--------20--------30--------40--------50--------60--------70--------80--------90------ -100-------110-------120-------130-------140-------150-------160-------170-- EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKPNFEVGSSR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| EPVETAVDNNSKVKTASKLCSALTLSGLVEVKELQREPLTPEEVQSVREHLGHESDNLLFVQITGKKP -100-------110-------120-------130-------140-------150-------160----