BMRB: 30189

Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex

Authors

Mohanty, B., Rimmer, K.A., McMahon, R.M., Headey, S.J., Vazirani, M., Shouldice, S.R., Coincon, M., Tay, S., Morton, C.J., Simpson, J.S., Martin, J.L., Scanlon, M.S.

Assembly

Thiol:disulfide interchange protein DsbA

Entity

1. Thiol:disulfide interchange protein DsbA, entity 1 (polymer, Thiol state: all disulfide bound), 190 monomers, 21124.00 Da Detail

GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKK

2. Thiol:disulfide interchange protein DsbA, entity 1YO (non-polymer), 220.294 Da

Total weight

21344.295 Da

Max. entity weight

21124.0 Da

Entity Connection

disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS35:SG	1:CYS38:SG

Source organism

Pseudomonas aeruginosa

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 42.1 %, Completeness: 16.1 %, Completeness (bb): 9.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	16.1 % (329 of 2040)	14.8 % (171 of 1154)	17.8 % (158 of 886)
Backbone	9.3 % (87 of 939)	7.8 % (30 of 385)	10.3 % (57 of 554)
Sidechain	21.5 % (274 of 1275)	18.5 % (142 of 769)	26.1 % (132 of 506)
Aromatic	2.7 % (6 of 225)	3.5 % (4 of 114)	1.8 % (2 of 111)
Methyl	98.0 % (200 of 204)	98.0 % (100 of 102)	98.0 % (100 of 102)

1. entity 1

GDDYTAGKEY VELSSPVPVS QPGKIEVVEL FWYGCPHCYA FEPTIVPWSE KLPADVHFVR LPALFGGIWN VHGQMFLTLE SMGVEHDVHN AVFEAIHKEH KKLATPEEMA DFLAGKGVDK EKFLSTYNSF AIKGQMEKAK KLAMAYQVTG VPTMVVNGKY RFDIGSAGGP EETLKLADYL IEKERAAAKK

Show sample condition

Sample

Solvent system 97.3%D2O+1.7%D6-DMSO, Pressure 1 bar, Temperature 298 K, pH 7.4, Details 0.3 mM [U-98% 13C; U-98% 15N] PaDsbA1, 3.3 mM 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine, 97.3%D2O+1.7%D6-DMSO

#	Name	Isotope labeling	Type	Concentration
1	3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine	natural abundance		3.3 mM
2	PaDsbA1	[U-98% 13C; U-98% 15N]		0.3 mM
3	NaCl	natural abundance		50 mM
4	sodium phosphate	natural abundance		50 mM

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Protein Blocks Logo

Calculated from 10 models in PDB: 5TLQ, Strand ID: A Detail

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Release date

2016-12-15

Citation

Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1
Mohanty, B., Rimmer, K., McMahon, R.M., Headey, S.J., Vazirani, M., Shouldice, S.R., Coincon, M., Tay, S., Morton, C.J., Simpson, J.S., Martin, J.L., Scanlon, M.J.
PLoS One (2017), 12, e0173436-e0173436, PubMed 28346540 , DOI 10.1371/journal.pone.0173436 , Abstract

Related entities 1. Thiol:disulfide interchange protein DsbA, entity 1, : 1 : 1 : 6 : 117 entities Detail

Experiments performed 2 experiments Detail