Solution structure of Helix-RING domain in the Tyr363 phosphorylated form.
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.4 % (852 of 912) | 91.4 % (435 of 476) | 94.9 % (335 of 353) | 98.8 % (82 of 83) |
Backbone | 93.3 % (444 of 476) | 86.6 % (142 of 164) | 96.2 % (227 of 236) | 98.7 % (75 of 76) |
Sidechain | 94.3 % (481 of 510) | 93.9 % (293 of 312) | 94.8 % (181 of 191) | 100.0 % (7 of 7) |
Aromatic | 87.1 % (54 of 62) | 100.0 % (31 of 31) | 73.3 % (22 of 30) | 100.0 % (1 of 1) |
Methyl | 93.9 % (62 of 66) | 87.9 % (29 of 33) | 100.0 % (33 of 33) |
1. CBLB-pY-H-RING
GPHMGSDHIK VTQEQYELXC EMGSTFQLCK ICAENDKDVK IEPCGHLMCT SCLTAWQESD GQGCPFCRCE IKGTEPIIVD PFSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 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 | CBLB-pY-H-RING | [U-99% 13C; U-99% 15N] | 0.4 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17680_2ldr.nef |
Input source #2: Coordindates | 2ldr.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 (Ã…) |
---|---|---|---|---|
1:18:LEU:C | 1:19:PTR:N | unknown | unknown | n/a |
1:19:PTR:C | 1:20:CYS:N | unknown | unknown | n/a |
1:46:HIS:ND1 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:49:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:52:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:64:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:67:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:32:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:29:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:44:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 363 | PTR | O-PHOSPHOTYROSINE | Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates |
B | 1 | ZN | ZINC ION | None |
B | 2 | ZN | ZINC ION | None |
Sequence alignments
---350-------360-------370-------380-------390-------400-------410-------420------ GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF --------10--------20--------30--------40--------50--------60--------70--------80--
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 82 | 0 | 0 | 100.0 |
Content subtype: combined_17680_2ldr.nef
Assigned chemical shifts
---350-------360-------370-------380-------390-------400-------410-------420------ GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
357 | GLN | CD | 179.865 |
359 | GLN | CD | 178.748 |
371 | GLN | CD | 181.594 |
379 | ASN | CG | 176.43 |
401 | GLN | CD | 180.054 |
406 | GLN | CD | 180.586 |
412 | ARG | CZ | 159.537 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 484 | 483 | 99.8 |
13C chemical shifts | 360 | 344 | 95.6 |
15N chemical shifts | 85 | 84 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 166 | 165 | 99.4 |
13C chemical shifts | 164 | 158 | 96.3 |
15N chemical shifts | 77 | 76 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 318 | 318 | 100.0 |
13C chemical shifts | 196 | 186 | 94.9 |
15N chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 36 | 36 | 100.0 |
13C chemical shifts | 36 | 36 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 35 | 35 | 100.0 |
13C chemical shifts | 34 | 24 | 70.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
---350-------360-------370-------380-------390-------400-------410-------420------ GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPH.GSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF
Dihedral angle restraints
---350-------360-------370-------380-------390-------400-------410-------420------ GPHMGSDHIKVTQEQYELXCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPF || |||||||||||||||||||||||||||| |||||||| ||||||||||||||||||||||| |||||||||||||| .PH.GSDHIKVTQEQYELXCEMGSTFQLCKIC...DKDVKIEP.GHLMCTSCLTAWQESDGQGCPFC.CEIKGTEPIIVDPF