Solution NMR Structure of apo-calmodulin in complex with the IQ motif of Human Cardiac Sodium Channel NaV1.5
ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 94.2 % (1920 of 2039) | 97.1 % (1030 of 1061) | 89.5 % (705 of 788) | 97.4 % (185 of 190) |
Backbone | 97.7 % (1043 of 1068) | 97.3 % (358 of 368) | 97.7 % (512 of 524) | 98.3 % (173 of 176) |
Sidechain | 91.6 % (1041 of 1137) | 97.0 % (672 of 693) | 83.0 % (357 of 430) | 85.7 % (12 of 14) |
Aromatic | 44.5 % (57 of 128) | 89.1 % (57 of 64) | 0.0 % (0 of 64) | |
Methyl | 98.3 % (173 of 176) | 98.9 % (87 of 88) | 97.7 % (86 of 88) |
1. calmodulin
ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK2. IQ motif
GPGSEEVSAM VIQRAFRRHL LQRSLKHASF LSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | calmodulin | natural abundance | 1 mM | |
7 | IQ_motif | natural abundance | 1 mM | |
8 | H2O | natural abundance | 95 % | |
9 | D2O | natural abundance | 5 % | |
10 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | calmodulin | natural abundance | 1 mM | |
7 | IQ_motif | natural abundance | 1 mM | |
8 | H2O | natural abundance | 95 % | |
9 | D2O | natural abundance | 5 % | |
10 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | calmodulin | natural abundance | 1 mM | |
7 | IQ_motif | natural abundance | 1 mM | |
8 | H2O | natural abundance | 95 % | |
9 | D2O | natural abundance | 5 % | |
10 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Bruker DRX - 800 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | calmodulin | natural abundance | 1 mM | |
7 | IQ_motif | natural abundance | 1 mM | |
8 | H2O | natural abundance | 95 % | |
9 | D2O | natural abundance | 5 % | |
10 | KCl | natural abundance | 100 mM |
Bruker DRX - 600 MHz equipped with cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | calmodulin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | IQ_motif | [U-99% 13C; U-99% 15N] | 1 mM | |
3 | H2O | natural abundance | 95 % | |
4 | D2O | natural abundance | 5 % | |
5 | KCl | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17264_2l53.nef |
Input source #2: Coordindates | 2l53.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 ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI -------110-------120-------130-------140-------- SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK |||||||||||||||||||||||||||||||||||||||||||||||| SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
----------1910------1920------- GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL ||||||||||||||||||||||||||||||| GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL --------10--------20--------30-
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 148 | 0 | 0 | 100.0 |
B | B | 31 | 0 | 0 | 100.0 |
Content subtype: combined_17264_2l53.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI -------110-------120-------130-------140-------- SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK |||||||||||||||||||||||||||||| ||||||||||||||||| SAAELRHVMTNLGEKLTDEEVDEMIREADI.GDGQVNYEEFVQMMTAK
----------1910------1920------- GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL ||||||||||||||||||||||||||||||| GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
37 | ARG | CZ | 159.588 |
74 | ARG | CZ | 159.895 |
86 | ARG | CZ | 160.282 |
90 | ARG | CZ | 159.642 |
106 | ARG | CZ | 159.722 |
126 | ARG | CZ | 159.657 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 867 | 852 | 98.3 |
13C chemical shifts | 645 | 582 | 90.2 |
15N chemical shifts | 164 | 159 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 305 | 300 | 98.4 |
13C chemical shifts | 296 | 289 | 97.6 |
15N chemical shifts | 146 | 142 | 97.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 562 | 552 | 98.2 |
13C chemical shifts | 349 | 293 | 84.0 |
15N chemical shifts | 18 | 17 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 80 | 80 | 100.0 |
13C chemical shifts | 80 | 79 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 48 | 96.0 |
13C chemical shifts | 50 | 0 | 0.0 |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
1910 | ARG | CZ | 159.589 |
1913 | ARG | CZ | 159.298 |
1914 | ARG | CZ | 159.87 |
1919 | ARG | CZ | 159.833 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 194 | 188 | 96.9 |
13C chemical shifts | 143 | 121 | 84.6 |
15N chemical shifts | 36 | 34 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 62 | 98.4 |
13C chemical shifts | 62 | 59 | 95.2 |
15N chemical shifts | 30 | 29 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 131 | 126 | 96.2 |
13C chemical shifts | 81 | 62 | 76.5 |
15N chemical shifts | 6 | 5 | 83.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 18 | 100.0 |
13C chemical shifts | 18 | 16 | 88.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 14 | 11 | 78.6 |
13C chemical shifts | 14 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI -------110-------120-------130-------140-------- SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK |||||||||||||||||||||||||||||| ||||||||||||||||| SAAELRHVMTNLGEKLTDEEVDEMIREADI.GDGQVNYEEFVQMMTAK
----------1910------1920------- GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL ||||||||||||||||||||||||||||||| GPGSEEVSAMVIQRAFRRHLLQRSLKHASFL
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI ||||||||||||||||||||||||||||||||||||| ||||||||||||||||| |||||||||||||||| ||||||||||||||| ||| ..QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSL...PTEAELQDMINEVDADG.GTIDFPEFLTMMARKM....SEEEIREAFRVFDKD..GYI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------- SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK ||||||||||||| |||||||||||||| |||||||||||||| SAAELRHVMTNLG..LTDEEVDEMIREAD....GQVNYEEFVQMMTA -------110-------120-------130-------140-------