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BMRB: 34073

5MMC

Trypanosoma brucei Pex14 N-terminal domain

Authors

Emmanouilidis, L., Tripsianes, K., Sattler, M.

Assembly

Peroxin 14

Entity

1. Peroxin 14 (polymer, Thiol state: all free), 70 monomers, 8004.055 Da Detail

KPEVEHTHSE REKRVSNAVE FLLDSRVRRT PTSSKVHFLK SKGLSAEEIC EAFTKVGQPK TLNEIKRILS

Formula weight

8004.055 Da

Source organism

Trypanosoma brucei brucei

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 87.5 %, Completeness (bb): 80.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.5 % (732 of 837)	95.0 % (420 of 442)	75.7 % (246 of 325)	94.3 % (66 of 70)
Backbone	80.4 % (333 of 414)	95.7 % (133 of 139)	65.9 % (137 of 208)	94.0 % (63 of 67)
Sidechain	95.1 % (467 of 491)	94.7 % (287 of 303)	95.7 % (177 of 185)	100.0 % (3 of 3)
Aromatic	90.5 % (38 of 42)	90.5 % (19 of 21)	90.5 % (19 of 21)
Methyl	97.4 % (74 of 76)	94.7 % (36 of 38)	100.0 % (38 of 38)

1. entity 1

KPEVEHTHSE REKRVSNAVE FLLDSRVRRT PTSSKVHFLK SKGLSAEEIC EAFTKVGQPK TLNEIKRILS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5MMC, Strand ID: A Detail

Release date

2017-02-27

Citation

Inhibitors of PEX14 disrupt protein import into glycosomes and kill Trypanosoma parasites
Dawidowski, D., Emmanouilidis, L., Kalel, V.C., Tripsianes, K., Schorpp, K., Hadian, K., Kaiser, M., Maeser, P., Kolonko, M., Tanghe, S., Rodriguez, A., Schliebs, W., Erdmann, R., Sattler, M., Popowicz, G.M.
Science (2017), 355, 1416-1420, PubMed 28360328 , DOI 10.1126/science.aal1807 , Abstract

Related entities 1. Peroxin 14, : 7 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

2 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

3 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

4 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

5 3D 1H-13C NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

7 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

8 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1 mM [U-99% 13C; U-99% 15N] Pex14, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	Pex14	[U-99% 13C; U-99% 15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	NaCl	natural abundance		50 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34073_5mmc.nef
Input source #2: Coordindates	5mmc.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

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

----20--------30--------40--------50--------60--------70--------80----
KPEVEHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KPEVEHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS
--------10--------20--------30--------40--------50--------60--------70

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	70	0	0	100.0

Content subtype: combined_34073_5mmc.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	737		100.0 (chain: A, length: 70)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1963 (1)	noe	100.0 (chain: A, length: 70)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	116 (116)	.	91.4 (chain: A, length: 70)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 424
  - ¹³C chemical shifts: 245
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of restraints: 1959
- Weight of restraints: 1.0 (1959)
- Potential type of restraints: square-well-parabolic (1959)
- Range of distance target values: 2.06, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 91.4%
- Total number of restraints: 116
- Total number of restraints per polymer type: 116
- Weight of restraints: 1.0 (116)
- Potential type of restraints: square-well-parabolic (116)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Peroxin 14, Pex14, Trypanosoma, peroxisome, signaling protein