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BMRB: 18278

2LPV

Solution Structure of FKBP12 from Aedes aegypti

Authors

Chakraborty, G., Shin, J.

Assembly

FKBP12 from Aedes aegypti

Entity

1. FKBP12 from Aedes aegypti (polymer, Thiol state: not present), 108 monomers, 11538.94 Da Detail

MGVQVVTLAA GDEATYPKAG QVAVVHYTGT LADGKVFDSS RTRGKPFRFT VGRGEVIRGW DEGVAQMSVG QRAKLVCSPD YAYGSRGHPG VIPPNATLTF DVELLRVE

Formula weight

11538.94 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.3 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.3 % (1096 of 1187)	93.8 % (571 of 609)	89.4 % (420 of 470)	97.2 % (105 of 108)
Backbone	96.7 % (615 of 636)	96.0 % (215 of 224)	97.1 % (301 of 310)	97.1 % (99 of 102)
Sidechain	88.8 % (573 of 645)	92.5 % (356 of 385)	83.1 % (211 of 254)	100.0 % (6 of 6)
Aromatic	53.3 % (49 of 92)	80.4 % (37 of 46)	24.4 % (11 of 45)	100.0 % (1 of 1)
Methyl	96.1 % (123 of 128)	93.8 % (60 of 64)	98.4 % (63 of 64)

1. FKBP12

MGVQVVTLAA GDEATYPKAG QVAVVHYTGT LADGKVFDSS RTRGKPFRFT VGRGEVIRGW DEGVAQMSVG QRAKLVCSPD YAYGSRGHPG VIPPNATLTF DVELLRVE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
7	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
8	D2O	natural abundance		100 %

LACS Plot; CA

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.32 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LPV, Strand ID: A Detail

Release date

2013-02-04

Citation

Solution structure of FK506-binding protein 12 from Aedes aegypti
Chakraborty, G., Shin, J., Nguyen, Q.T., Harikishore, A., Baek, K., Yoon, H.S.
Proteins (2012), 80, 2476-2481, PubMed 22806993 , DOI 10.1002/prot.24146 , Abstract

Related entities 1. FKBP12 from Aedes aegypti, : 1 : 1 : 346 entities Detail

Interaction partners 1. FKBP12 from Aedes aegypti, : 13 interactors Detail

More details for 13 interactors identified by 1 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

4 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

5 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

6 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

7 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

8 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

9 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
4	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

10 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	FKBP12	[U-15N]		0.5 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

12 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
7	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
8	D2O	natural abundance		100 %

13 3D 1H-13C NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
7	FKBP12	[U-100% 13C; U-100% 15N]		0.5 mM
8	D2O	natural abundance		100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18278_2lpv.nef
Input source #2: Coordindates	2lpv.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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF

--------
DVELLRVE
||||||||
DVELLRVE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	108	0	0	100.0

Content subtype: combined_18278_2lpv.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1112		100.0 (chain: A, length: 108)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2344 (1)	noe	100.0 (chain: A, length: 108)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	106 (1)	hbond	64.8 (chain: A, length: 108)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	169 (169)	.	97.2 (chain: A, length: 108)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 585
  - ¹³C chemical shifts: 423
  - ¹⁵N chemical shifts: 104
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 100.0%
- Total number of restraints: 2344
- Weight of restraints: 1.0 (2344)
- Potential type of restraints: upper-bound-parabolic (2344)
- Range of distance target values: 2.59, 5.5 (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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 64.8%
  - Total number of restraints: 106
  - Weight of restraints: 1.0 (106)
  - Potential type of restraints: upper-bound-parabolic (106)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 97.2%
- Total number of restraints: 169
- Total number of restraints per polymer type: 169
- Weight of restraints: 1.0 (169)
- Potential type of restraints: square-well-parabolic (169)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Aedes aegypti, FKBP12, NMR, Solution Structure