NMR Solution State Structure of the PSD-95 PDZ1 - 5-HT2c Complex
GAMEMEYEEI TLERGNSGLG FSIAGGTDNP HIGDDPSIFI TKIIPGGAAA QDGRLRVNDS ILFVNEVDVR EVTHSAAVEA LKEAGSIVRL YVMRRKPPA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 75.3 % (892 of 1185) | 80.9 % (494 of 611) | 65.5 % (305 of 466) | 86.1 % (93 of 108) |
Backbone | 74.8 % (477 of 638) | 88.7 % (197 of 222) | 60.1 % (188 of 313) | 89.3 % (92 of 103) |
Sidechain | 77.3 % (498 of 644) | 76.3 % (297 of 389) | 80.0 % (200 of 250) | 20.0 % (1 of 5) |
Aromatic | 85.2 % (46 of 54) | 85.2 % (23 of 27) | 85.2 % (23 of 27) | |
Methyl | 86.8 % (118 of 136) | 86.8 % (59 of 68) | 86.8 % (59 of 68) |
1. entity 1
GAMEMEYEEI TLERGNSGLG FSIAGGTDNP HIGDDPSIFI TKIIPGGAAA QDGRLRVNDS ILFVNEVDVR EVTHSAAVEA LKEAGSIVRL YVMRRKPPA2. entity 2
VVSERISSVSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 47.8 % (1134 of 2370) | 52.2 % (638 of 1222) | 41.0 % (382 of 932) | 52.8 % (114 of 216) |
Backbone | 47.7 % (609 of 1276) | 57.4 % (255 of 444) | 38.5 % (241 of 626) | 54.9 % (113 of 206) |
Sidechain | 48.6 % (626 of 1288) | 49.2 % (383 of 778) | 48.4 % (242 of 500) | 10.0 % (1 of 10) |
Aromatic | 42.6 % (46 of 108) | 42.6 % (23 of 54) | 42.6 % (23 of 54) | |
Methyl | 60.7 % (165 of 272) | 63.2 % (86 of 136) | 58.1 % (79 of 136) |
1. entity 1
GAMEMEYEEI TLERGNSGLG FSIAGGTDNP HIGDDPSIFI TKIIPGGAAA QDGRLRVNDS ILFVNEVDVR EVTHSAAVEA LKEAGSIVRL YVMRRKPPA2. entity 2
VVSERISSVSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 2.5 mM | |
3 | DTT | natural abundance | 1 mM | |
4 | sodium azide | natural abundance | 0.01 w/v | |
5 | sodium phosphate | natural abundance | 20 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19643_2mho.nef |
Input source #2: Coordindates | 2mho.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--------- GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPPA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPPA
--------- VVSERISSV ||||||||| VVSERISSV
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 99 | 0 | 0 | 100.0 |
B | B | 9 | 0 | 0 | 100.0 |
Content subtype: combined_19643_2mho.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------- GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPPA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||| GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVN.VDVREVTHSAAVEALKEAGSIVRLYVMRRK --------10--------20--------30--------40--------50--------60--------70--------80--------90------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 562 | 488 | 86.8 |
13C chemical shifts | 427 | 296 | 69.3 |
15N chemical shifts | 106 | 90 | 84.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 204 | 196 | 96.1 |
13C chemical shifts | 198 | 95 | 48.0 |
15N chemical shifts | 94 | 90 | 95.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 358 | 292 | 81.6 |
13C chemical shifts | 229 | 201 | 87.8 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 59 | 93.7 |
13C chemical shifts | 63 | 59 | 93.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 27 | 23 | 85.2 |
13C chemical shifts | 27 | 23 | 85.2 |
--------- VVSERISSV ||||||||| VVSERISSV
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 43 | 87.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 14 | 77.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 29 | 93.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------- GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPPA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||| .AMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVN.VDVREVTHSAAVEALKEAGSIVRLYVMRRK --------10--------20--------30--------40--------50--------60--------70--------80--------90------
--------- VVSERISSV ||||||||| VVSERISSV
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------- GAMEMEYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPPA ||||||||||||||||| |||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..MEMEYEEITLERGNSGL.FSIAGGTDNP...DDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKP --------10--------20--------30--------40--------50--------60--------70--------80--------90-------
--------- VVSERISSV |||||||| VVSERISS --------