BMRBj - BMREntryMaster

Found 1 Document (1.525 seconds)

BMRB: 34347

8C0Q

Assessment of a large enzyme-drug complex by proton-detected solid-state NMR without deuteration

Authors

Vasa, S.K.

Assembly

PROTEIN

Entity

1. PROTEIN, entity 1 (polymer), 260 monomers, 29245.65 Da Detail

MSHHWGYGKH NGPEHWHKDF PIAKGERQSP VDIDTHTAKY DPSLKPLSVS YDQATSLRIL NNGHAFNVEF DDSQDKAVLK GGPLDGTYRL IQFHFHWGSL DGQGSEHTVD KKKYAAELHL VHWNTKYGDF GKAVQQPDGL AVLGIFLKVG SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP PLLECVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL KNRQIKASFK

2. PROTEIN, entity ZN (non-polymer), 65.409 Da
3. PROTEIN, entity AZM (non-polymer), 222.245 Da

Total weight

29533.303 Da

Max. entity weight

29245.65 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.5 %, Completeness: 78.4 %, Completeness (bb): 93.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.4 % (2424 of 3090)	75.0 % (1208 of 1611)	80.5 % (972 of 1208)	90.0 % (244 of 271)
Backbone	93.7 % (1430 of 1526)	92.6 % (486 of 525)	93.0 % (705 of 758)	98.4 % (239 of 243)
Sidechain	67.5 % (1216 of 1802)	66.5 % (722 of 1086)	71.1 % (489 of 688)	17.9 % (5 of 28)
Aromatic	12.3 % (39 of 316)	14.6 % (23 of 158)	10.6 % (16 of 151)	0.0 % (0 of 7)
Methyl	77.9 % (201 of 258)	72.1 % (93 of 129)	83.7 % (108 of 129)

1. entity 1

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 7.5, Details 1 mM [U-99% 13C; U-99% 15N] hCAII, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	hCAII	[U-99% 13C; U-99% 15N]		1 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6QEB, Strand ID: A Detail

Release date

2019-09-24

Citation

Assessment of a Large Enzyme-Drug Complex by Proton-Detected Solid-State NMR Spectroscopy without Deuteration
Vasa, S.K., Singh, H., Grohe, K., Linser, R.
Angew. Chem Int Ed Engl. (2019), 58, 5758-5762, PubMed 30688395 , DOI 10.1002/anie.201811714 , Abstract

Related entities 1. PROTEIN, entity 1, : 1 : 101 : 196 entities Detail

Interaction partners 1. PROTEIN, entity 1, : 6 interactors Detail

More details for 6 interactors identified by 5 citations

Experiments performed 3 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34347_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: bmr34347_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	2451		97.7 (chain: 1, length: 260)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 260, Sequence coverage: 97.7%
- Total number of assignments
  - ¹³C chemical shifts: 934
  - ¹H chemical shifts: 1280
  - ¹⁵N chemical shifts: 237
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
9	LYS	HZ1	6.921
9	LYS	HZ2	6.921
9	LYS	HZ3	6.921
27	ARG	CZ	60.1
89	ARG	CZ	159.0
181	ARG	CZ	160.1
198	THR	HG1	5.897
226	ARG	CZ	158.9
245	ARG	CZ	164.3
253	ARG	CZ	159.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1208	928	76.8
¹H chemical shifts	1611	1116	69.3
¹⁵N chemical shifts	278	237	85.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	520	475	91.3
¹H chemical shifts	525	477	90.9
¹⁵N chemical shifts	243	237	97.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	688	453	65.8
¹H chemical shifts	1086	639	58.8
¹⁵N chemical shifts	35	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	131	103	78.6
¹H chemical shifts	131	80	61.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	151	0	0.0
¹H chemical shifts	158	0	0.0
¹⁵N chemical shifts	7	0	0.0

Keywords HYDROLASE, hCAII Solid state NMR Acetazolamide

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Found 1 Document (1.525 seconds)

BMRB: 34347

Sample

Related entities 1. PROTEIN, entity 1, : 1 : 101 : 196 entities Detail

Interaction partners 1. PROTEIN, entity 1, : 6 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail