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Found 1 Document (0.79 seconds)

BMRB: 26011

2NC9

Apo solution structure of Hop TPR2A

Authors

Darby, J.F., Vidler, L.R., Simpson, P.J., Matthews, S.J., Sharp, S.Y., Pearl, L.H., Hoelder, S., Workman, P.

Assembly

Hop TPR2A monomer

Entity

1. Hop TPR2A monomer (polymer, Thiol state: all free), 139 monomers, 16329.23 Da Detail

GPHMASLPEN KKQALKEKEL GNDAYKKKDF DTALKHYDKA KELDPTNMTY ITNQAAVYFE KGDYNKCREL CEKAIEVGRE NREDYRQIAK AYARIGNSYF KEEKYKDAIH FYNKSLAEHR TPDVLKKCQQ AEKILKEQE

Formula weight

16329.23 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 92.7 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.7 % (1577 of 1702)	91.6 % (829 of 905)	94.8 % (614 of 648)	89.9 % (134 of 149)
Backbone	95.3 % (787 of 826)	94.3 % (263 of 279)	95.6 % (394 of 412)	96.3 % (130 of 135)
Sidechain	90.9 % (918 of 1010)	90.4 % (566 of 626)	94.1 % (348 of 370)	28.6 % (4 of 14)
Aromatic	89.7 % (122 of 136)	91.2 % (62 of 68)	88.2 % (60 of 68)
Methyl	94.5 % (104 of 110)	94.5 % (52 of 55)	94.5 % (52 of 55)

1. entity

GPHMASLPEN KKQALKEKEL GNDAYKKKDF DTALKHYDKA KELDPTNMTY ITNQAAVYFE KGDYNKCREL CEKAIEVGRE NREDYRQIAK AYARIGNSYF KEEKYKDAIH FYNKSLAEHR TPDVLKKCQQ AEKILKEQE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N]	1.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.01 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.38 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.38 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.42 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2NC9, Strand ID: A Detail

Release date

2016-05-24

Citation

Solution structure of the Hop TPR 2A domain and validation of novel approaches to inhibitor indentification by NMR, biochemical and in silico screening
Darby, J.F., Vidler, L.R., Simpson, P.J., Matthews, S.J., Sharp, S.Y., Pearl, L.H., Hoelder, S., Workman, P.
Not known

Related entities 1. Hop TPR2A monomer, : 1 : 71 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

2 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

3 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 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

7 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

8 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

9 3D H(CCCO)NH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

10 3D (H)C(CCO)NH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

12 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N]	1.5 mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	50 mM
9	DTT	natural abundance	1 mM
10	sodium azide	natural abundance	0.01 %

13 2D (HB)CB(CGCD)H-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

14 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

15 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	entity	[U-13C; U-15N]	1.5 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM
4	DTT	natural abundance	1 mM
5	sodium azide	natural abundance	0.01 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_26011_2nc9.nef
Input source #2: Coordindates	2nc9.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-------1
ENKKQALKEKELGNDAYKKKDFDTALKHYDKAKELDPTNMTYITNQAAVYFEKGDYNKCRELCEKAIEVGRENREDYRQIAKAYARIGNSYFKEEKYKDA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ENKKQALKEKELGNDAYKKKDFDTALKHYDKAKELDPTNMTYITNQAAVYFEKGDYNKCRELCEKAIEVGRENREDYRQIAKAYARIGNSYFKEEKYKDA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

10-------120-------130---------
IHFYNKSLAEHRTPDVLKKCQQAEKILKEQE
|||||||||||||||||||||||||||||||
IHFYNKSLAEHRTPDVLKKCQQAEKILKEQE
-------110-------120-------130-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	131	0	0	100.0

Content subtype: combined_26011_2nc9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1566		100.0 (chain: A, length: 131)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	184 (1)	hbond	91.6 (chain: A, length: 131)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 131, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 828
  - ¹³C chemical shifts: 607
  - ¹⁵N chemical shifts: 131
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	861	828	96.2
¹³C chemical shifts	614	607	98.9
¹⁵N chemical shifts	149	131	87.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	264	263	99.6
¹³C chemical shifts	262	261	99.6
¹⁵N chemical shifts	129	128	99.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	597	565	94.6
¹³C chemical shifts	352	346	98.3
¹⁵N chemical shifts	20	3	15.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	53	100.0
¹³C chemical shifts	53	53	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	62	93.9
¹³C chemical shifts	66	60	90.9

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: hbond
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 131, Sequence coverage: 91.6%
- Total number of restraints: 184
- Weight of restraints: 1.0 (184)
- Potential type of restraints: square-well-parabolic (184)
- Range of distance target values: 2.15, 3.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords Hsp90, TPR, chaperone, heat-shock

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Found 1 Document (0.79 seconds)

BMRB: 26011

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Hop TPR2A monomer, : 1 : 71 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 3 contents Detail