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BMRB: 51532

8E2O

NMR structure of DNAJA1 amino acids 1-107

Authors

Roth, H.E., Powers, R.

Assembly

DNAJA1-107 monomer

Entity

1. DNAJA1-107 monomer (polymer, Thiol state: not present), 99 monomers, 11009.31 Da Detail

DVLGVKPNAT QEELKKAYRK LALKYHPDKN PNEGEKFKQI SQAYEVLSDA KKRELYDKGG EQAIKEGGAG GGFGSPMDIF DMFFGGGGRM QRERRGKNV

Formula weight

11009.31 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.0 %, Completeness: 83.1 %, Completeness (bb): 93.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.1 % (975 of 1173)	78.5 % (489 of 623)	90.2 % (397 of 440)	80.9 % (89 of 110)
Backbone	93.5 % (548 of 586)	92.8 % (194 of 209)	94.0 % (265 of 282)	93.7 % (89 of 95)
Sidechain	75.4 % (506 of 671)	71.3 % (295 of 414)	87.2 % (211 of 242)	0.0 % (0 of 15)
Aromatic	83.7 % (72 of 86)	88.4 % (38 of 43)	79.1 % (34 of 43)
Methyl	75.0 % (51 of 68)	70.6 % (24 of 34)	79.4 % (27 of 34)

1. entity 1

DVLGVKPNAT QEELKKAYRK LALKYHPDKN PNEGEKFKQI SQAYEVLSDA KKRELYDKGG EQAIKEGGAG GGFGSPMDIF DMFFGGGGRM QRERRGKNV

Show sample condition

Sample #1

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

Sample #2

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

#	Name	Isotope labeling	Type	Concentration
4	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
5	NaCl	natural abundance		100 mM
6	CaCl2	natural abundance		5 mM

Release date

2022-07-25

Citation

Leveraging the Structure of DNAJA1 to Discover Novel Potential Pancreatic Cancer Therapies
Roth, H.E., De Lima Leite, A., Palermo, N., Powers, R.
Biomolecules (2022), 12, 1391-1391, PubMed 36291603 , DOI 10.3390/biom12101391 , Abstract

Related entities 1. DNAJA1-107 monomer, : 1 : 4 : 3 : 172 entities Detail

Interaction partners 1. DNAJA1-107 monomer, : 125 interactors Detail

More details for 125 interactors identified by 42 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

2 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

3 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

4 3D HNCACB

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

5 3D HN(CA)CO

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

6 3D HNCO

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

7 3D HCC(CO)NH

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

8 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

9 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

10 3D CC(CO)NH

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

11 3D HCCH-COSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		100 mM
3	CaCl2	natural abundance		5 mM

12 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

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

#	Name	Isotope labeling	Type	Concentration
4	DNAJA1-107 monomer	[U-99% 13C; U-99% 15N]		1 mM
5	NaCl	natural abundance		100 mM
6	CaCl2	natural abundance		5 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51532_3.str
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

Content subtype: bmr51532_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1096		97.0 (chain: 1, length: 99)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 99, Sequence coverage: 97.0%

--------10--------20--------30--------40--------50--------60--------70--------80--------90---------
DVLGVKPNATQEELKKAYRKLALKYHPDKNPNEGEKFKQISQAYEVLSDAKKRELYDKGGEQAIKEGGAGGGFGSPMDIFDMFFGGGGRMQRERRGKNV
||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||| |||||||||||
DVLGV.PNATQEELKKAYRKLALKYHPDKNPNEGEKFKQISQAYEVLSDAKKRELYDKGGEQAI.EGGAGGGFGSPMDIFDMFFGGG.RMQRERRGKNV

Total number of assignments
- ¹H chemical shifts: 587
- ¹³C chemical shifts: 420
- ¹⁵N chemical shifts: 89

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
11	GLN	CD	180.77272
15	LYS	HZ1	7.48275
15	LYS	HZ2	7.48275
15	LYS	HZ3	7.48275
16	LYS	HZ1	7.35684
16	LYS	HZ2	7.35684
16	LYS	HZ3	7.35684
18	TYR	CG	127.92874
18	TYR	CZ	157.08719
20	LYS	HZ1	7.34373
20	LYS	HZ2	7.34373
20	LYS	HZ3	7.34373
24	LYS	HZ1	7.24872
24	LYS	HZ2	7.24872
24	LYS	HZ3	7.24872
25	TYR	CG	123.00743
25	TYR	CZ	161.75577
26	HIS	HD1	6.9473
26	HIS	CG	132.50533
29	LYS	HZ1	7.3847
29	LYS	HZ2	7.3847
29	LYS	HZ3	7.3847
36	LYS	HZ1	7.57306
36	LYS	HZ2	7.57306
36	LYS	HZ3	7.57306
37	PHE	CG	139.04453
38	LYS	HZ1	7.39083
38	LYS	HZ2	7.39083
38	LYS	HZ3	7.39083
39	GLN	CD	179.09156
41	SER	HG	3.76724
42	GLN	CD	179.56681
44	TYR	CG	126.21495
44	TYR	CZ	158.67446
51	LYS	HZ1	7.43053
51	LYS	HZ2	7.43053
51	LYS	HZ3	7.43053
52	LYS	HZ1	7.49214
52	LYS	HZ2	7.49214
52	LYS	HZ3	7.49214
56	TYR	CG	129.08037
56	TYR	CZ	156.742
58	LYS	HZ1	7.36725
58	LYS	HZ2	7.36725
58	LYS	HZ3	7.36725
62	GLN	CD	180.84481
73	PHE	CG	140.1647
80	PHE	CG	137.41833
83	PHE	CG	139.47861
84	PHE	CG	136.42479
89	ARG	CZ	158.52328
91	GLN	CD	177.76323

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	623	497	79.8
¹³C chemical shifts	440	400	90.9
¹⁵N chemical shifts	110	89	80.9

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	209	199	95.2
¹³C chemical shifts	198	186	93.9
¹⁵N chemical shifts	95	89	93.7

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	414	298	72.0
¹³C chemical shifts	242	214	88.4
¹⁵N chemical shifts	15	0	0.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	37	29	78.4
¹³C chemical shifts	37	31	83.8

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	38	88.4
¹³C chemical shifts	43	34	79.1

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: 1

Keywords DNAJA1, Pancreatic cancer, Molegro virtual docker, drug discovery, Hsp40