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BMRB: 11507

2RSX

Solution structure of IseA, an inhibitor protein of DL-endopeptidases from Bacillus subtilis

Authors

Arai, R., Li, H., Tochio, N., Fukui, S., Kobayashi, N., Kitaura, C., Watanabe, S., Kigawa, T., Sekiguchi, J.

Assembly

an inhibitor protein of DL-endopeptidases

Entity

1. an inhibitor protein of DL-endopeptidases (polymer, Thiol state: all disulfide bound), 159 monomers, 17700.15 Da Detail

GKNTSGDLSQ KQALQLALSA REHFWNTMSG HNPKVKKAVC PSGTFEYQNL QYVYMCSDLG TKAKAVNYLT PIFTKTAIEK GFKDYHFTVS KGKLAVPIGD GDNLLNWKKS TAKLISKKGS TITYEFTVPT LDGSPSAKRK VTFVKENKKW KVNQFDAVI

Formula weight

17700.15 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS40:SG	1:CYS56:SG

Source organism

Bacillus subtilis

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 96.7 %, Completeness (bb): 96.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.7 % (1841 of 1903)	96.6 % (957 of 991)	97.2 % (720 of 741)	95.9 % (164 of 171)
Backbone	96.5 % (909 of 942)	96.0 % (310 of 323)	97.2 % (453 of 466)	95.4 % (146 of 153)
Sidechain	97.1 % (1077 of 1109)	96.9 % (647 of 668)	97.4 % (412 of 423)	100.0 % (18 of 18)
Aromatic	97.7 % (172 of 176)	100.0 % (88 of 88)	95.3 % (81 of 85)	100.0 % (3 of 3)
Methyl	98.8 % (164 of 166)	98.8 % (82 of 83)	98.8 % (82 of 83)

1. IseA

GKNTSGDLSQ KQALQLALSA REHFWNTMSG HNPKVKKAVC PSGTFEYQNL QYVYMCSDLG TKAKAVNYLT PIFTKTAIEK GFKDYHFTVS KGKLAVPIGD GDNLLNWKKS TAKLISKKGS TITYEFTVPT LDGSPSAKRK VTFVKENKKW KVNQFDAVI

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	IseA	[U-13C; U-15N]	protein	1.12 mM
2	TRIS	[U-2H]		20 mM
3	sodium chloride	natural abundance		300 mM
4	sodium azide	natural abundance		0.02 %
5	H2O		solvent	90 %
6	D2O		solvent	10 %

LACS Plot; CA

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

Referencing offset: -0.26 ppm, Outliers: 4 Detail

LACS Plot; CB

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

Referencing offset: -0.26 ppm, Outliers: 4 Detail

LACS Plot; HA

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

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.21 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2012-10-28

Citation

Solution structure of IseA, an inhibitor protein of DL-endopeptidases from Bacillus subtilis, reveals a novel fold with a characteristic inhibitory loop
Arai, R., Fukui, S., Kobayashi, N., Sekiguchi, J.
J. Biol. Chem. (2012), 287, 44736-44748, PubMed 23091053 , DOI 10.1074/jbc.M112.414763 , Abstract

Related entities 1. an inhibitor protein of DL-endopeptidases, : 1 : 3 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC