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BMRB: 19413

2MBS

KpDsbA

Authors

Kurth, F., Rimmer, K., Premkumar, L., Mohanty, B., Duprez, W., Halili, M.A., Shouldice, S.R., Heras, B., Fairlie, D.P., Scanlon, M.J., Martin, J.L.

Assembly

KpDsbA

Entity

1. KpDsbA (polymer, Thiol state: all disulfide bound), 190 monomers, 21142.80 Da Detail

SNAQITDGKQ YITLDKPIAG EPQVLEFFSF YCPHCYQFEE VLHVSDNVRQ KLPEGTKMTK YHVEFLGPLG KDLTQAWAVA IALGVEDKIT APMFEAVQKT QTVQSVADIR KVFVDAGVKG EDYDAAWNSF VVKSLVAQQE KAAADLQLQG VPAMYVNGKY QLNPQGMDTS NMDVFVAQYA DTVKQLVEKK

Formula weight

21142.8 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS32:SG	1:CYS35:SG

Source organism

Klebsiella pneumoniae

Exptl. method

solution NMR

Refine. method

water refinement

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.9 %, Completeness: 82.9 %, Completeness (bb): 82.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.9 % (1847 of 2227)	89.1 % (1025 of 1151)	73.4 % (638 of 869)	88.9 % (184 of 207)
Backbone	82.4 % (926 of 1124)	94.5 % (362 of 383)	70.5 % (394 of 559)	93.4 % (170 of 182)
Sidechain	85.5 % (1096 of 1282)	86.3 % (663 of 768)	85.7 % (419 of 489)	56.0 % (14 of 25)
Aromatic	59.5 % (113 of 190)	67.4 % (64 of 95)	50.5 % (47 of 93)	100.0 % (2 of 2)
Methyl	96.4 % (214 of 222)	96.4 % (107 of 111)	96.4 % (107 of 111)

1. entity

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	KpDsbA	[U-100% 13C; U-100% 15N]	1.2 mM
2	sodium phosphate	natural abundance	50 mM
3	EDTA	natural abundance	2 mM
4	sodium azide	natural abundance	0.02 %
5	D2O	[U-100% 2H]	10 %
6	DSS	natural abundance	1 mM

LACS Plot; CA

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

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.01 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2013-12-08

Citation

Comparative sequence, structure and redox analyses of Klebsiella pneumoniae DsbA show that anti-virulence target DsbA enzymes fall into distinct classes
Kurth, F., Rimmer, K., Premkumar, L., Mohanty, B., Duprez, W., Halili, M.A., Shouldice, S.R., Heras, B.A., Fairlie, D.P., Scanlon, M.J., Martin, J.L.
PLoS One (2013), 8, e80210-e80210, PubMed 24244651 , DOI 10.1371/journal.pone.0080210 , Abstract

Related entities 1. KpDsbA, : 1 : 1 : 122 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC