The solution structure of CBD of human MCM6
APKASLRLGF SEYSRISNLI VLHLRKVEEE EDESALKRSE LVNWYLKEIE SEIDSEEELI NKKRIIEKVI HRLTHYDHVL IELTQAGLKG STEGSESYEE DPYLVVNPNY LLED
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 84.4 % (1154 of 1367) | 87.3 % (623 of 714) | 78.7 % (421 of 535) | 93.2 % (110 of 118) |
Backbone | 93.8 % (636 of 678) | 94.8 % (217 of 229) | 93.2 % (315 of 338) | 93.7 % (104 of 111) |
Sidechain | 77.6 % (620 of 799) | 83.7 % (406 of 485) | 67.8 % (208 of 307) | 85.7 % (6 of 7) |
Aromatic | 74.4 % (64 of 86) | 90.7 % (39 of 43) | 57.1 % (24 of 42) | 100.0 % (1 of 1) |
Methyl | 79.6 % (113 of 142) | 84.5 % (60 of 71) | 74.6 % (53 of 71) |
1. CBD
APKASLRLGF SEYSRISNLI VLHLRKVEEE EDESALKRSE LVNWYLKEIE SEIDSEEELI NKKRIIEKVI HRLTHYDHVL IELTQAGLKG STEGSESYEE DPYLVVNPNY LLEDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
9 | MES | natural abundance | 50 mM | |
10 | EDTA | natural abundance | 1 mM | |
11 | Glycerol | natural abundance | 5 % | |
12 | NaCl | natural abundance | 500 mM | |
13 | D2O | natural abundance | 100 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | CBD | natural abundance | 0.5 mM | |
15 | MES | natural abundance | 50 mM | |
16 | EDTA | natural abundance | 1 mM | |
17 | Glycerol | natural abundance | 5 % | |
18 | NaCl | natural abundance | 500 mM | |
19 | D2O | natural abundance | 100 % |
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 |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
9 | MES | natural abundance | 50 mM | |
10 | EDTA | natural abundance | 1 mM | |
11 | Glycerol | natural abundance | 5 % | |
12 | NaCl | natural abundance | 500 mM | |
13 | D2O | natural abundance | 100 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
9 | MES | natural abundance | 50 mM | |
10 | EDTA | natural abundance | 1 mM | |
11 | Glycerol | natural abundance | 5 % | |
12 | NaCl | natural abundance | 500 mM | |
13 | D2O | natural abundance | 100 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
9 | MES | natural abundance | 50 mM | |
10 | EDTA | natural abundance | 1 mM | |
11 | Glycerol | natural abundance | 5 % | |
12 | NaCl | natural abundance | 500 mM | |
13 | D2O | natural abundance | 100 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
2 | MES | natural abundance | 50 mM | |
3 | EDTA | natural abundance | 1 mM | |
4 | Glycerol | natural abundance | 5 % | |
5 | NaCl | natural abundance | 500 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | CBD | [U-100% 13C; U-100% 15N] | 0.5 mM | |
9 | MES | natural abundance | 50 mM | |
10 | EDTA | natural abundance | 1 mM | |
11 | Glycerol | natural abundance | 5 % | |
12 | NaCl | natural abundance | 500 mM | |
13 | D2O | natural abundance | 100 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | CBD | natural abundance | 0.5 mM | |
15 | MES | natural abundance | 50 mM | |
16 | EDTA | natural abundance | 1 mM | |
17 | Glycerol | natural abundance | 5 % | |
18 | NaCl | natural abundance | 500 mM | |
19 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16396_2klq.nef |
Input source #2: Coordindates | 2klq.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
--710-----720-------730-------740-------750-------760-------770-------780-------790-------800------- APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 810-------820- DPYLVVNPNYLLED |||||||||||||| DPYLVVNPNYLLED -------110----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 114 | 0 | 0 | 100.0 |
Content subtype: combined_16396_2klq.nef
Assigned chemical shifts
--710-----720-------730-------740-------750-------760-------770-------780-------790-------800------- APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE 810-------820- DPYLVVNPNYLLED |||||||||||||| DPYLVVNPNYLLED
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
778 | HIS | HD1 | 7.105 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 714 | 625 | 87.5 |
13C chemical shifts | 535 | 414 | 77.4 |
15N chemical shifts | 124 | 109 | 87.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 229 | 217 | 94.8 |
13C chemical shifts | 228 | 212 | 93.0 |
15N chemical shifts | 111 | 103 | 92.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 485 | 408 | 84.1 |
13C chemical shifts | 307 | 202 | 65.8 |
15N chemical shifts | 13 | 6 | 46.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 61 | 85.9 |
13C chemical shifts | 71 | 53 | 74.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 39 | 90.7 |
13C chemical shifts | 42 | 20 | 47.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--710-----720-------730-------740-------750-------760-------770-------780-------790-------800------- APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE |||| |||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||| APKA.LRLGFSEYSRISNLIVLHLRKVEEEEDESA..RSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLK..TEGSESYEE 810-------820- DPYLVVNPNYLLED |||||||||||||| DPYLVVNPNYLLED
Dihedral angle restraints
--710-----720-------730-------740-------750-------760-------770-------780-------790-------800------- APKASLRLGFSEYSRISNLIVLHLRKVEEEEDESALKRSELVNWYLKEIESEIDSEEELINKKRIIEKVIHRLTHYDHVLIELTQAGLKGSTEGSESYEE || |||||||||||||||||||||| |||||||||||||||| |||||||||||||||||||||||||||||| | AP.......FSEYSRISNLIVLHLRKVEEEE.....KRSELVNWYLKEIESE.DSEEELINKKRIIEKVIHRLTHYDHVLIEL................E --710-----720-------730-------740-------750-------760-------770-------780-------790-------800------- 810-------820- DPYLVVNPNYLLED |||||||| DPYLVVNP 810-----