Solution structures of copper loaded form PCuA (cis conformation of the peptide bond involving the nitrogen of P14)
GSFTEGWVRF SPGPNAAAYL TLENPGDLPL RLVGARTPVA ERVELHETFM REVEGKKVMG MRPVPFLEVP PKGRVELKPG GYHFMLLGLK RPLKAGEEVE LDLLFAGGKV LKVVLPVEAR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.3 % (1293 of 1416) | 91.2 % (677 of 742) | 90.4 % (509 of 563) | 96.4 % (107 of 111) |
Backbone | 94.5 % (658 of 696) | 93.8 % (227 of 242) | 94.5 % (327 of 346) | 96.3 % (104 of 108) |
Sidechain | 89.3 % (738 of 826) | 90.0 % (450 of 500) | 88.2 % (285 of 323) | 100.0 % (3 of 3) |
Aromatic | 61.5 % (59 of 96) | 79.2 % (38 of 48) | 42.6 % (20 of 47) | 100.0 % (1 of 1) |
Methyl | 100.0 % (148 of 148) | 100.0 % (74 of 74) | 100.0 % (74 of 74) |
1. PCuA
GSFTEGWVRF SPGPNAAAYL TLENPGDLPL RLVGARTPVA ERVELHETFM REVEGKKVMG MRPVPFLEVP PKGRVELKPG GYHFMLLGLK RPLKAGEEVE LDLLFAGGKV LKVVLPVEARSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methyl carbon | 69.46 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | entity_1 | [U-100% 13C; U-100% 15N] | 0.8 (±0.1) mM | |
6 | D2O | [U-99.9% 2H] | 10 % | |
7 | H2O | natural abundance | 90 % | |
8 | Pi | natural abundance | 50 mM |
Bruker Avance - 900 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Bruker Avance - 400 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 15N] | 0.8 (±0.1) mM | |
2 | D2O | [U-99.9% 2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | Pi | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15897_2k70.nef |
Input source #2: Coordindates | 2k70.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 | 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) |
---|---|---|---|---|
1:46:HIS:ND1 | 2:1:CU1:CU | unknown | unknown | n/a |
1:83:HIS:NE2 | 2:1:CU1:CU | unknown | unknown | n/a |
1:61:MET:SD | 2:1:CU1:CU | unknown | unknown | n/a |
1:85:MET:SD | 2:1:CU1:CU | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | CU1 | COPPER (I) ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||||||||||||||||| LDLLFAGGKVLKVVLPVEAR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 120 | 0 | 0 | 100.0 |
Content subtype: combined_15897_2k70.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||||||||||||||||| LDLLFAGGKVLKVVLPVEAR
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
37 | THR | HG1 | 5.662 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 742 | 687 | 92.6 |
13C chemical shifts | 563 | 505 | 89.7 |
15N chemical shifts | 120 | 107 | 89.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 242 | 231 | 95.5 |
13C chemical shifts | 240 | 223 | 92.9 |
15N chemical shifts | 108 | 104 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 500 | 456 | 91.2 |
13C chemical shifts | 323 | 282 | 87.3 |
15N chemical shifts | 12 | 3 | 25.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 78 | 100.0 |
13C chemical shifts | 78 | 78 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 37 | 77.1 |
13C chemical shifts | 47 | 16 | 34.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||| ||||||||||||| LDLLFA.GKVLKVVLPVEAR
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSFTEGWVRFSPGPNAAAYLTLENPGDLPLRLVGARTPVAERVELHETFMREVEGKKVMGMRPVPFLEVPPKGRVELKPGGYHFMLLGLKRPLKAGEEVE |||||| |||||||||||| ||||||||| ||||||||||||| ||||| ||||| |||||| |||||||| |||| ...TEGWVR....PNAAAYLTLENP...PLRLVGART...ERVELHETFMREV...KVMGM....FLEVP.KGRVEL...GYHFMLLG........EEVE -------110-------120 LDLLFAGGKVLKVVLPVEAR |||||| ||||||||||||| LDLLFA.GKVLKVVLPVEAR