BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	78.0 % (1046 of 1341)	76.1 % (537 of 706)	81.2 % (419 of 516)	75.6 % (90 of 119)
Backbone	82.3 % (553 of 672)	81.3 % (187 of 230)	82.9 % (277 of 334)	82.4 % (89 of 108)
Sidechain	75.2 % (583 of 775)	73.5 % (350 of 476)	80.6 % (232 of 288)	9.1 % (1 of 11)
Aromatic	63.6 % (70 of 110)	63.6 % (35 of 55)	63.6 % (35 of 55)
Methyl	93.5 % (86 of 92)	93.5 % (43 of 46)	93.5 % (43 of 46)

1. entity 1

MGSSHHHHHH SSGLVPRGSH MGRMVNLEPD MTISKNEMVK LLEATQYRQV SKMTRPGEFT VQANSIEMIR RPFDFPDSKE GQVRARLTFD GDHLATIVNM ENNRQFGFFR LDPR

Show sample condition

Sample

Solvent system 90% H2O and 10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 500 uM [U-13C; U-15N] UB2H, 450 uM [U-99% 15N] UB2H, 100 uM not label UB2H_Lys-Oxyl, 90% H2O and 10% D2O

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

LACS Plot; CA

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

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.1 ppm, Outliers: 6 Detail

LACS Plot; CO

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

Referencing offset: -0.08 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2018-04-03

Citation

Induced conformational changes activate the peptidoglycan synthase PBP1B
Egan, A.J.F., Maya-Martinez, R., Ayala, I., Bougault, C.M., Banzhaf, M., Breukink, E., Vollmer, W., Simorre, J.P.
Mol. Microbiol. (2018), 110, 335-356, PubMed 30044025 , DOI 10.1111/mmi.14082 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 34255 released on 2019-03-12
    Title Structure of the UB2H domain of E.coli PBP1B in complex with LpoB
  BMRB: 34256 released on 2018-04-03
    Title Solution structure of the TPR domain of the cell division coordinator, CpoB

Related entities 1. Penicillin-binding protein 1B (E.C.2.4.1.129,3.4.16.4), : 1 : 1 : 9 : 18 entities Detail

Interaction partners 1. Penicillin-binding protein 1B (E.C.2.4.1.129,3.4.16.4), : 10 interactors Detail

More details for 10 interactors identified by 6 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O and 10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.5, Details 500 uM [U-13C; U-15N] UB2H, 450 uM [U-99% 15N] UB2H, 100 uM not label UB2H_Lys-Oxyl, 90% H2O and 10% D2O

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

2 3D HNCO

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

3 3D HN(CA)CO

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

4 3D BESTROSY-HNCACB

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

5 3D BESTROSY-HN(CO)CACB

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

6 2D 1H-13C HSQC aliphatic

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

7 2D 1H-13C HSQC aromatic

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

8 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

9 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

10 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 950 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

11 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 950 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

12 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 950 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

13 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	UB2H double label	[U-13C; U-15N]	500 (±5.0) uM
2	UB2H single label	[U-99% 15N]	450 (±5.0) uM
3	UB2H_Lys-Oxyl	natural abundance	100 (±5.0) uM
4	Tris/HCl	natural abundance	10 mM
5	NaCl	natural abundance	200 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_34246_6fzk.nef
Input source #2: Coordindates	6fzk.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

--90-------100-------110-------120-------130-------140-------150-------160-------170-------180------
MGSSHHHHHHSSGLVPRGSHMGRMVNLEPDMTISKNEMVKLLEATQYRQVSKMTRPGEFTVQANSIEMIRRPFDFPDSKEGQVRARLTFDGDHLATIVNM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHSSGLVPRGSHMGRMVNLEPDMTISKNEMVKLLEATQYRQVSKMTRPGEFTVQANSIEMIRRPFDFPDSKEGQVRARLTFDGDHLATIVNM
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-190-------200
ENNRQFGFFRLDPR
||||||||||||||
ENNRQFGFFRLDPR
-------110----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	114	0	0	100.0

Content subtype: combined_34246_6fzk.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1010		85.1 (chain: A, length: 114)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2387 (1)	noe	80.7 (chain: A, length: 114)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 85.1%
- Total number of assignments
  - ¹³C chemical shifts: 408
  - ¹H chemical shifts: 517
  - ¹⁵N chemical shifts: 85
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	516	408	79.1
¹H chemical shifts	706	517	73.2
¹⁵N chemical shifts	130	85	65.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	228	180	78.9
¹H chemical shifts	230	178	77.4
¹⁵N chemical shifts	108	85	78.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	288	228	79.2
¹H chemical shifts	476	339	71.2
¹⁵N chemical shifts	22	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	54	42	77.8
¹H chemical shifts	54	44	81.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	55	35	63.6
¹H chemical shifts	55	35	63.6

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 114, Sequence coverage: 80.7%
- Total number of restraints: 2367
- Weight of restraints: 1.0 (2367)
- Potential type of restraints: square-well-parabolic (2367)
- Range of distance target values: 1.32, 4.87 (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

Keywords UB2H domain of PBP1b, regulatory domain, transferase

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BMRB: 34246

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Penicillin-binding protein 1B (E.C.2.4.1.129,3.4.16.4), : 1 : 1 : 9 : 18 entities Detail

Interaction partners 1. Penicillin-binding protein 1B (E.C.2.4.1.129,3.4.16.4), : 10 interactors Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 3 contents Detail