BMRBj - BMREntryMaster

Found 1 Document (0.45 seconds)

BMRB: 25080

8Y0S

The backbone chemical shift assignments of [FeZn]-IMP-1 metallo-beta-lactamase

Authors

Carruthers, T.J., Otting, G.

Assembly

[FeZn]IMP-1

Entity

1. IMP-1 (polymer, Thiol state: all other bound), 233 monomers, 25619.98 Da Detail

MASMTGESLP DLKIEKLDEG VYVHTSFEEV NGWGVVPKHG LVVLVNAEAY LIDTPFTAKD TEKLVTWFVE RGYKIKGSIS SHFHSDSTGG IEWLNSRSIP TYASELTNEL LKKDGKVQAT NSFSGVNYWL VKNKIEVFYP GPGHTPDNVV VWLPERKILF GGCFIKPYGL GNLGDANIEA WPKSAKLLKS KYGKAKLVVP SHSEVGDASL LKLTLEQAVK GLNESKKPSK PSN

2. FE (III) ION (non-polymer), 55.845 Da
3. ZINC ION (non-polymer), 65.409 Da

Total weight

25741.234 Da

Max. entity weight

25619.98 Da

Entity Connection

na 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:HIS82:ND1	2:FE1:FE
2	na	sing	1:HIS84:NE2	2:FE1:FE
3	na	sing	1:HIS144:NE2	2:FE1:FE
4	na	sing	1:ASP86:OD2	3:ZN1:ZN
5	na	sing	1:CYS163:SG	3:ZN1:ZN
6	na	sing	1:HIS202:NE2	3:ZN1:ZN

Source organism

Pseudomonas aeruginosa

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 73.0 %, Completeness: 19.8 %, Completeness (bb): 36.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	19.8 % (543 of 2736)	13.5 % (192 of 1418)	17.9 % (193 of 1078)	65.8 % (158 of 240)
Backbone	36.7 % (504 of 1372)	34.6 % (164 of 474)	26.8 % (182 of 678)	71.8 % (158 of 220)
Sidechain	3.2 % (50 of 1576)	3.0 % (28 of 944)	3.6 % (22 of 612)	0.0 % (0 of 20)
Aromatic	0.0 % (0 of 240)	0.0 % (0 of 120)	0.0 % (0 of 114)	0.0 % (0 of 6)
Methyl	7.1 % (19 of 268)	8.2 % (11 of 134)	6.0 % (8 of 134)

1. IMP-1

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1.000 atm, Temperature 310.000 K, pH 6.500, Details Recombinant uniformly 13C/15N-labelled protein expressed in vivo

#	Name	Isotope labeling	Concentration
1	[ZnZn]IMP-1	[U-13C; U-15N]	0.4 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Release date

2014-07-15

Citation

Iron(III) located in the dinuclear metallo-β-lactamase IMP-1 by pseudocontact shifts
Carruthers, T.J., Carr, P.D., Loh, C., Jackson, C.J., Otting, G.
Angew. Chem Int Ed Engl. (2014), 53, 14269-14272, PubMed 25320022 , DOI 10.1002/anie.201408693 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 25063 released on 2014-08-25
Title The backbone chemical shift assignments of [ZnZn]-IMP-1 metallo-beta-lactamase

Related entities 1. IMP-1, : 1 : 29 : 86 entities Detail

Experiments performed 2 experiments Detail

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr25080_3.str
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:82:HIS:ND1	2:1:FE:FE	unknown	unknown	n/a
1:84:HIS:NE2	2:1:FE:FE	unknown	unknown	n/a
1:144:HIS:NE2	2:1:FE:FE	unknown	unknown	n/a
1:86:ASP:OD2	3:1:ZN:ZN	unknown	unknown	n/a
1:163:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:202:HIS:NE2	3:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

None

Content subtype: bmr25080_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list	OK	474		72.1 (chain: 1, length: 233)
1	Chemical shift references	chemical_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 233, Sequence coverage: 72.1%
- Total number of assignments
  - ¹³C chemical shifts: 162
  - ¹H chemical shifts: 156
  - ¹⁵N chemical shifts: 156
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	136	0	0.0
¹H chemical shifts	136	0	0.0

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.45 seconds)

BMRB: 25080

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. IMP-1, : 1 : 29 : 86 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

Chemical shift validation 5 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1078	162	15.0
¹H chemical shifts	1418	156	11.0
¹⁵N chemical shifts	243	156	64.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	466	162	34.8
¹H chemical shifts	474	156	32.9
¹⁵N chemical shifts	220	156	70.9