Structure of the amino-terminal domain of human FK506-binding protein 3 / Northeast Structural Genomics Consortium Target HT99A
MGSSHHHHHH SSGLVPRGSM AAAVPQRAWT VEQLRSEQLP KKDIIKFLQE HGSDSFLAEH KLLGNIKNVA KTANKDHLVT AYNHLFETKR FK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.7 % (870 of 1091) | 79.4 % (452 of 569) | 79.5 % (337 of 424) | 82.7 % (81 of 98) |
Backbone | 81.3 % (444 of 546) | 81.2 % (151 of 186) | 80.8 % (219 of 271) | 83.1 % (74 of 89) |
Sidechain | 78.8 % (498 of 632) | 78.6 % (301 of 383) | 79.2 % (190 of 240) | 77.8 % (7 of 9) |
Aromatic | 56.0 % (56 of 100) | 56.0 % (28 of 50) | 55.1 % (27 of 49) | 100.0 % (1 of 1) |
Methyl | 93.5 % (86 of 92) | 93.5 % (43 of 46) | 93.5 % (43 of 46) |
1. FKBP3-N
MGSSHHHHHH SSGLVPRGSM AAAVPQRAWT VEQLRSEQLP KKDIIKFLQE HGSDSFLAEH KLLGNIKNVA KTANKDHLVT AYNHLFETKR FKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | 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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 398 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP3-N | [U-100% 13C; U-100% 15N] | 12.5 mg/mL | |
2 | TRIS | natural abundance | 10 mM | |
3 | NaCl | natural abundance | 500 mM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16189_2kfv.nef |
Input source #2: Coordindates | 2kfv.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-- MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 92 | 0 | 0 | 100.0 |
Content subtype: combined_16189_2kfv.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...................MAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 569 | 436 | 76.6 |
13C chemical shifts | 424 | 325 | 76.7 |
15N chemical shifts | 102 | 75 | 73.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 186 | 144 | 77.4 |
13C chemical shifts | 184 | 140 | 76.1 |
15N chemical shifts | 89 | 70 | 78.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 383 | 292 | 76.2 |
13C chemical shifts | 240 | 185 | 77.1 |
15N chemical shifts | 13 | 5 | 38.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 41 | 85.4 |
13C chemical shifts | 48 | 41 | 85.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 28 | 56.0 |
13C chemical shifts | 49 | 27 | 55.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....................AAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK ||||||||||||| |||||||||||||||||||||| ||||||||||||||||||||||||| ||| .........................QRAWTVEQLRSEQ..KKDIIKFLQEHGSDSFLAEHKL.GNIKNVAKTANKDHLVTAYNHLFET.RFK
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-- MGSSHHHHHHSSGLVPRGSMAAAVPQRAWTVEQLRSEQLPKKDIIKFLQEHGSDSFLAEHKLLGNIKNVAKTANKDHLVTAYNHLFETKRFK |||||||||| |||||||||||||||||||||||| |||||||| ||||||||||||||| ............................WTVEQLRSEQ..KKDIIKFLQEHGSDSFLAEHKLLG.IKNVAKTA.KDHLVTAYNHLFETK --------10--------20--------30--------40--------50--------60--------70--------80---------