solution struture of human N-terminal domain of pirh2/Northeast Structure Genomics Consortium (NESG) target HT2A
MAATAREDGA TGEERGQRGC EHYDRGCLLK APCCDKLYTC RLCHDNNEDH QLDRFKVKEV QCINCEKIQH AQQTCEECST LFGEYYCDIC HLFDKDKKQY HCENCGICRI GPKEDFFHCL KCNLCLAMNL QGRHKCI
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.3 % (1381 of 1581) | 87.9 % (731 of 832) | 86.2 % (517 of 600) | 89.3 % (133 of 149) |
Backbone | 91.6 % (749 of 818) | 91.5 % (257 of 281) | 91.5 % (368 of 402) | 91.9 % (124 of 135) |
Sidechain | 84.2 % (750 of 891) | 86.0 % (474 of 551) | 81.9 % (267 of 326) | 64.3 % (9 of 14) |
Aromatic | 47.5 % (58 of 122) | 57.4 % (35 of 61) | 37.7 % (23 of 61) | |
Methyl | 88.0 % (88 of 100) | 88.0 % (44 of 50) | 88.0 % (44 of 50) |
1. human N-termal doamin of pirh2
MAATAREDGA TGEERGQRGC EHYDRGCLLK APCCDKLYTC RLCHDNNEDH QLDRFKVKEV QCINCEKIQH AQQTCEECST LFGEYYCDIC HLFDKDKKQY HCENCGICRI GPKEDFFHCL KCNLCLAMNL QGRHKCISolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | potassium chloride | natural abundance | 150 mM | |
9 | Zncl2 | natural abundance | 10 uM | |
10 | DTT | natural abundance | 0.8 mM |
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 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | potassium chloride | natural abundance | 150 mM | |
4 | Zncl2 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 0.8 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | human N-termal doamin of pirh2 | [U-99% 13C; U-99% 15N] | 1 mM | |
7 | sodium phosphate | natural abundance | 50 mM | |
8 | potassium chloride | natural abundance | 150 mM | |
9 | Zncl2 | natural abundance | 10 uM | |
10 | DTT | natural abundance | 0.8 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15700_2k2c.nef |
Input source #2: Coordindates | 2k2c.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…) |
---|---|---|---|---|
1:20:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:22:HIS:ND1 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:33:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:34:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:40:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:43:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:44:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:50:HIS:NE2 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:62:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:65:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:75:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:78:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:87:CYS:SG | 2:4:ZN:ZN | unknown | unknown | n/a |
1:90:CYS:SG | 2:4:ZN:ZN | unknown | unknown | n/a |
1:101:HIS:ND1 | 2:4:ZN:ZN | unknown | unknown | n/a |
1:102:CYS:SG | 2:5:ZN:ZN | unknown | unknown | n/a |
1:105:CYS:SG | 2:5:ZN:ZN | unknown | unknown | n/a |
1:108:CYS:SG | 2:4:ZN:ZN | unknown | unknown | n/a |
1:118:HIS:ND1 | 2:5:ZN:ZN | unknown | unknown | n/a |
1:119:CYS:SG | 2:6:ZN:ZN | unknown | unknown | n/a |
1:122:CYS:SG | 2:6:ZN:ZN | unknown | unknown | n/a |
1:125:CYS:SG | 2:5:ZN:ZN | unknown | unknown | n/a |
1:134:HIS:ND1 | 2:6:ZN:ZN | unknown | unknown | n/a |
1:136:CYS:SG | 2:6:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | None |
B | 2 | ZN | ZINC ION | None |
B | 3 | ZN | ZINC ION | None |
B | 4 | ZN | ZINC ION | None |
B | 5 | ZN | ZINC ION | None |
B | 6 | ZN | ZINC ION | None |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAATAREDGATGEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAATAREDGATGEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY -------110-------120-------130------- HCENCGICRIGPKEDFFHCLKCNLCLAMNLQGRHKCI ||||||||||||||||||||||||||||||||||||| HCENCGICRIGPKEDFFHCLKCNLCLAMNLQGRHKCI
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 137 | 0 | 0 | 100.0 |
Content subtype: combined_15700_2k2c.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAATAREDGATGEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY ||| |||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAA.AREDGA.GEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY -------110-------120-------130------- HCENCGICRIGPKEDFFHCLKCNLCLAMNLQGRHKCI ||||||||||||||||||||| ||||||||||||||| HCENCGICRIGPKEDFFHCLK.NLCLAMNLQGRHKCI
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 832 | 743 | 89.3 |
13C chemical shifts | 600 | 519 | 86.5 |
15N chemical shifts | 157 | 132 | 84.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 281 | 260 | 92.5 |
13C chemical shifts | 274 | 251 | 91.6 |
15N chemical shifts | 135 | 123 | 91.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 551 | 483 | 87.7 |
13C chemical shifts | 326 | 268 | 82.2 |
15N chemical shifts | 22 | 9 | 40.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 52 | 45 | 86.5 |
13C chemical shifts | 52 | 45 | 86.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 34 | 55.7 |
13C chemical shifts | 61 | 20 | 32.8 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAATAREDGATGEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY ||| ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....RED....EER.QRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY -------110-------120-------130------- HCENCGICRIGPKEDFFHCLKCNLCLAMNLQGRHKCI ||||||||||||||||||| | ||||||||| ||||| HCENCGICRIGPKEDFFHC.K.NLCLAMNLQ.RHKCI
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAATAREDGATGEERGQRGCEHYDRGCLLKAPCCDKLYTCRLCHDNNEDHQLDRFKVKEVQCINCEKIQHAQQTCEECSTLFGEYYCDICHLFDKDKKQY |||||||||||||| ||||| ||||||||||||||||||||||| |||||| |||||||||||||| || ..................GCEHYDRGCLLKAP..DKLYT.RLCHDNNEDHQLDRFKVKEVQCI..EKIQHA............EYYCDICHLFDKDK.QY --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130------- HCENCGICRIGPKEDFFHCLKCNLCLAMNLQGRHKCI |||||||||||||||||||| ||||||| ||| HCENCGICRIGPKEDFFHCL...LCLAMNL...HKC -------110-------120-------130------