NMR structure of a human calmodulin / rat connexion-36 peptide hybrid
HHHHHHTEEQ IAEFKEAFSL FDKDGDGTIT TKELGTVMRS LGQNPTEAEL QDMINEVDAD GNGTIDFPEF LTMMARKMKD TDSEEEIREA FRVFDKDGNG YISAAELRHV MTNLGEKLTD EEVDEMIREA DIDGDGQVNY EEFVQMMTGA STAAGSGWRK IKLAVRGAQA KRK
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | metal coordination | sing | 1:THR64:O | 2:CA1:CA |
2 | metal coordination | sing | 1:GLU142:OE2 | 2:CA1:CA |
3 | metal coordination | sing | 1:ASP97:OD2 | 2:CA1:CA |
4 | metal coordination | sing | 1:GLU33:OE1 | 2:CA1:CA |
5 | metal coordination | sing | 1:THR28:O | 2:CA1:CA |
6 | metal coordination | sing | 1:ASP135:OD2 | 2:CA1:CA |
7 | metal coordination | sing | 1:ASN99:OD1 | 2:CA1:CA |
8 | metal coordination | sing | 1:ASP131:OD1 | 2:CA1:CA |
9 | metal coordination | sing | 1:GLU106:OE1 | 2:CA1:CA |
10 | metal coordination | sing | 1:TYR101:O | 2:CA1:CA |
11 | metal coordination | sing | 1:GLU69:OE2 | 2:CA1:CA |
12 | metal coordination | sing | 1:ASP26:OD2 | 2:CA1:CA |
13 | metal coordination | sing | 1:ASP60:OD1 | 2:CA1:CA |
14 | metal coordination | sing | 1:ASP22:OD1 | 2:CA1:CA |
15 | metal coordination | sing | 1:GLU33:OE2 | 2:CA1:CA |
16 | metal coordination | sing | 1:ASP24:OD2 | 2:CA1:CA |
17 | metal coordination | sing | 1:ASP95:OD1 | 2:CA1:CA |
18 | metal coordination | sing | 1:ASN62:OD1 | 2:CA1:CA |
19 | metal coordination | sing | 1:ASP133:OD1 | 2:CA1:CA |
20 | metal coordination | sing | 1:GLU106:OE2 | 2:CA1:CA |
21 | metal coordination | sing | 1:GLN137:O | 2:CA1:CA |
22 | metal coordination | sing | 1:GLU142:OE1 | 2:CA1:CA |
23 | metal coordination | sing | 1:ASP58:OD1 | 2:CA1:CA |
24 | metal coordination | sing | 1:GLU69:OE1 | 2:CA1:CA |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 78.0 % (1523 of 1952) | 71.8 % (728 of 1014) | 84.2 % (635 of 754) | 87.0 % (160 of 184) |
Backbone | 91.8 % (949 of 1034) | 88.6 % (318 of 359) | 93.7 % (472 of 504) | 93.0 % (159 of 171) |
Sidechain | 67.3 % (724 of 1076) | 62.6 % (410 of 655) | 76.7 % (313 of 408) | 7.7 % (1 of 13) |
Aromatic | 52.9 % (72 of 136) | 52.9 % (36 of 68) | 52.2 % (35 of 67) | 100.0 % (1 of 1) |
Methyl | 95.0 % (152 of 160) | 96.2 % (77 of 80) | 93.8 % (75 of 80) |
1. entity 1
HHHHHHTEEQ IAEFKEAFSL FDKDGDGTIT TKELGTVMRS LGQNPTEAEL QDMINEVDAD GNGTIDFPEF LTMMARKMKD TDSEEEIREA FRVFDKDGNG YISAAELRHV MTNLGEKLTD EEVDEMIREA DIDGDGQVNY EEFVQMMTGA STAAGSGWRK IKLAVRGAQA KRKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
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 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 2.0 mM | |
2 | sodium azide | natural abundance | 0.05 % w/v | |
3 | sodium chloride | natural abundance | 25 mM | |
4 | Tris | natural abundance | 5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25757_2n6a.nef |
Input source #2: Coordindates | 2n6a.cif |
Diamagnetism of the molecular assembly | False (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:64:THR:O | 2:2:CA:CA | unknown | unknown | n/a |
1:142:GLU:OE2 | 2:4:CA:CA | unknown | unknown | n/a |
1:97:ASP:OD2 | 2:3:CA:CA | unknown | unknown | n/a |
1:33:GLU:OE1 | 2:1:CA:CA | unknown | unknown | n/a |
1:28:THR:O | 2:1:CA:CA | unknown | unknown | n/a |
1:135:ASP:OD2 | 2:4:CA:CA | unknown | unknown | n/a |
1:99:ASN:OD1 | 2:3:CA:CA | unknown | unknown | n/a |
1:131:ASP:OD1 | 2:4:CA:CA | unknown | unknown | n/a |
1:106:GLU:OE1 | 2:3:CA:CA | unknown | unknown | n/a |
1:101:TYR:O | 2:3:CA:CA | unknown | unknown | n/a |
1:69:GLU:OE2 | 2:2:CA:CA | unknown | unknown | n/a |
1:26:ASP:OD2 | 2:1:CA:CA | unknown | unknown | n/a |
1:60:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:22:ASP:OD1 | 2:1:CA:CA | unknown | unknown | n/a |
1:33:GLU:OE2 | 2:1:CA:CA | unknown | unknown | n/a |
1:24:ASP:OD2 | 2:1:CA:CA | unknown | unknown | n/a |
1:95:ASP:OD1 | 2:3:CA:CA | unknown | unknown | n/a |
1:62:ASN:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:133:ASP:OD1 | 2:4:CA:CA | unknown | unknown | n/a |
1:106:GLU:OE2 | 2:3:CA:CA | unknown | unknown | n/a |
1:137:GLN:O | 2:4:CA:CA | unknown | unknown | n/a |
1:142:GLU:OE1 | 2:4:CA:CA | unknown | unknown | n/a |
1:58:ASP:OD1 | 2:2:CA:CA | unknown | unknown | n/a |
1:69:GLU:OE1 | 2:2:CA:CA | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | CA | CALCIUM ION | None |
B | 2 | CA | CALCIUM ION | None |
B | 3 | CA | CALCIUM ION | None |
B | 4 | CA | CALCIUM ION | None |
Sequence alignments
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 00-------110-------120-------130-------140-------150-------160-------170- YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK -------110-------120-------130-------140-------150-------160-------170---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 173 | 0 | 0 | 100.0 |
Content subtype: combined_25757_2n6a.nef
Assigned chemical shifts
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG |||||||||||||||| |||||||||||||||||||| |||||||||||||||||||||||||||||||||| ||||||||||||||||||||| .....HTEEQIAEFKEAFSLF..DGDGTITTKELGTVMRSLGQ.PTEAELQDMINEVDADGNGTIDFPEFLTMMARKM.DTDSEEEIREAFRVFDKDGNG 00-------110-------120-------130-------140-------150-------160-------170- YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK ||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTG..TAAGSGWRKIKLAVRGAQAKRK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1014 | 657 | 64.8 |
13C chemical shifts | 754 | 596 | 79.0 |
15N chemical shifts | 193 | 152 | 78.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 359 | 305 | 85.0 |
13C chemical shifts | 346 | 313 | 90.5 |
15N chemical shifts | 171 | 151 | 88.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 655 | 352 | 53.7 |
13C chemical shifts | 408 | 283 | 69.4 |
15N chemical shifts | 22 | 1 | 4.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 89 | 85 | 95.5 |
13C chemical shifts | 89 | 82 | 92.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 34 | 50.0 |
13C chemical shifts | 67 | 33 | 49.3 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG ||||||||||| ||||||||||||||| |||| |||| |||||||||||||||||| ||||||||| | |||||||||||||| ..........IAEFKEAFSLF..DGDGTITTKELGTVM.SLGQ.PTEA.LQDMINEVDADGNGTIDF.EFLTMMARK......E..IREAFRVFDKDGNG -0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 00-------110-------120-------130-------140-------150-------160-------170- YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK |||||||||||||||||||||||||||||||||||||||||||||||| || |||||||||||||||| YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT....AA.SGWRKIKLAVRGAQAK 00-------110-------120-------130-------140-------150-------160---------
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG |||||||||| | |||||||||| ||||||||||| | ||| ||| |||||||| ||| ..........IAEFKEAFSL........I.TKELGTVMRS......EAELQDMINEV.......I...EFL.MMA.......SEEEIREA.RVF...... -0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 00-------110-------120-------130-------140-------150-------160-------170- YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK | |||||||||| ||||||||||| | | | |||||||||||||| .I.AAELRHVMTN......DEEVDEMIREA.......V.Y...V..........GSGWRKIKLAVRGA 00-------110-------120-------130-------140-------150-------160------
Dihedral angle restraints
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 HHHHHHTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........EQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNG -0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 00-------110-------120-------130-------140-------150-------160-------170- YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQAKRK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| YISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTGASTAAGSGWRKIKLAVRGAQ 00-------110-------120-------130-------140-------150-------160-------