BMRB Entry 30189

Name: Model structure of oxidized PaDsbA1 and 3-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine complex
Published: 2017-04-06

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PDB ID: 5tlq
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30189
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2016-10-11

Original release date:

2017-04-06

Authors:

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

Citation:

Citation: Mohanty, Biswaranjan; Rimmer, Kieran; McMahon, Roisin; Headey, Stephen; Vazirani, Mansha; Shouldice, Stephen; Coincon, Mathieu; Tay, Stephanie; Morton, Craig; Simpson, Jamie; Martin, Jennifer; Scanlon, Martin. "Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1" PLoS ONE 12, e0173436-e0173436 (2017).
PubMed: 28346540

Assembly members:

Assembly members:
entity_1, polymer, 190 residues, 21152.260 Da.
entity_1YO, non-polymer, 220.294 Da.

Natural source:

Natural source: Common Name: Pseudomonas aeruginosa Taxonomy ID: 287 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas aeruginosa

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli K-12 Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	106
1H chemical shifts	318

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_1YO	2

Entities:

Entity 1, entity_1 190 residues - 21152.260 Da.

1	GLY	ASP	ASP	TYR	THR	ALA	GLY	LYS	GLU	TYR
2	VAL	GLU	LEU	SER	SER	PRO	VAL	PRO	VAL	SER
3	GLN	PRO	GLY	LYS	ILE	GLU	VAL	VAL	GLU	LEU
4	PHE	TRP	TYR	GLY	CYS	PRO	HIS	CYS	TYR	ALA
5	PHE	GLU	PRO	THR	ILE	VAL	PRO	TRP	SER	GLU
6	LYS	LEU	PRO	ALA	ASP	VAL	HIS	PHE	VAL	ARG
7	LEU	PRO	ALA	LEU	PHE	GLY	GLY	ILE	TRP	ASN
8	VAL	HIS	GLY	GLN	MET	PHE	LEU	THR	LEU	GLU
9	SER	MET	GLY	VAL	GLU	HIS	ASP	VAL	HIS	ASN
10	ALA	VAL	PHE	GLU	ALA	ILE	HIS	LYS	GLU	HIS
11	LYS	LYS	LEU	ALA	THR	PRO	GLU	GLU	MET	ALA
12	ASP	PHE	LEU	ALA	GLY	LYS	GLY	VAL	ASP	LYS
13	GLU	LYS	PHE	LEU	SER	THR	TYR	ASN	SER	PHE
14	ALA	ILE	LYS	GLY	GLN	MET	GLU	LYS	ALA	LYS
15	LYS	LEU	ALA	MET	ALA	TYR	GLN	VAL	THR	GLY
16	VAL	PRO	THR	MET	VAL	VAL	ASN	GLY	LYS	TYR
17	ARG	PHE	ASP	ILE	GLY	SER	ALA	GLY	GLY	PRO
18	GLU	GLU	THR	LEU	LYS	LEU	ALA	ASP	TYR	LEU
19	ILE	GLU	LYS	GLU	ARG	ALA	ALA	ALA	LYS	LYS

Entity 2, entity_1YO - C10 H12 N4 S - 220.294 Da.

1

1YO

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D F1-13C,15N filtered F3-13Cedited [1H,1H]-NOESY	sample_1	isotropic	sample_conditions_1

BMRB Entry 30189

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

1	GLY	ASP	ASP	TYR	THR	ALA	GLY	LYS	GLU	TYR
2	VAL	GLU	LEU	SER	SER	PRO	VAL	PRO	VAL	SER
3	GLN	PRO	GLY	LYS	ILE	GLU	VAL	VAL	GLU	LEU
4	PHE	TRP	TYR	GLY	CYS	PRO	HIS	CYS	TYR	ALA
5	PHE	GLU	PRO	THR	ILE	VAL	PRO	TRP	SER	GLU
6	LYS	LEU	PRO	ALA	ASP	VAL	HIS	PHE	VAL	ARG
7	LEU	PRO	ALA	LEU	PHE	GLY	GLY	ILE	TRP	ASN
8	VAL	HIS	GLY	GLN	MET	PHE	LEU	THR	LEU	GLU
9	SER	MET	GLY	VAL	GLU	HIS	ASP	VAL	HIS	ASN
10	ALA	VAL	PHE	GLU	ALA	ILE	HIS	LYS	GLU	HIS
11	LYS	LYS	LEU	ALA	THR	PRO	GLU	GLU	MET	ALA
12	ASP	PHE	LEU	ALA	GLY	LYS	GLY	VAL	ASP	LYS
13	GLU	LYS	PHE	LEU	SER	THR	TYR	ASN	SER	PHE
14	ALA	ILE	LYS	GLY	GLN	MET	GLU	LYS	ALA	LYS
15	LYS	LEU	ALA	MET	ALA	TYR	GLN	VAL	THR	GLY
16	VAL	PRO	THR	MET	VAL	VAL	ASN	GLY	LYS	TYR
17	ARG	PHE	ASP	ILE	GLY	SER	ALA	GLY	GLY	PRO
18	GLU	GLU	THR	LEU	LYS	LEU	ALA	ASP	TYR	LEU
19	ILE	GLU	LYS	GLU	ARG	ALA	ALA	ALA	LYS	LYS

1	GLY	ASP	ASP	TYR	THR	ALA	GLY	LYS	GLU	TYR
2	VAL	GLU	LEU	SER	SER	PRO	VAL	PRO	VAL	SER
3	GLN	PRO	GLY	LYS	ILE	GLU	VAL	VAL	GLU	LEU
4	PHE	TRP	TYR	GLY	CYS	PRO	HIS	CYS	TYR	ALA
5	PHE	GLU	PRO	THR	ILE	VAL	PRO	TRP	SER	GLU
6	LYS	LEU	PRO	ALA	ASP	VAL	HIS	PHE	VAL	ARG
7	LEU	PRO	ALA	LEU	PHE	GLY	GLY	ILE	TRP	ASN
8	VAL	HIS	GLY	GLN	MET	PHE	LEU	THR	LEU	GLU
9	SER	MET	GLY	VAL	GLU	HIS	ASP	VAL	HIS	ASN
10	ALA	VAL	PHE	GLU	ALA	ILE	HIS	LYS	GLU	HIS
11	LYS	LYS	LEU	ALA	THR	PRO	GLU	GLU	MET	ALA
12	ASP	PHE	LEU	ALA	GLY	LYS	GLY	VAL	ASP	LYS
13	GLU	LYS	PHE	LEU	SER	THR	TYR	ASN	SER	PHE
14	ALA	ILE	LYS	GLY	GLN	MET	GLU	LYS	ALA	LYS
15	LYS	LEU	ALA	MET	ALA	TYR	GLN	VAL	THR	GLY
16	VAL	PRO	THR	MET	VAL	VAL	ASN	GLY	LYS	TYR
17	ARG	PHE	ASP	ILE	GLY	SER	ALA	GLY	GLY	PRO
18	GLU	GLU	THR	LEU	LYS	LEU	ALA	ASP	TYR	LEU
19	ILE	GLU	LYS	GLU	ARG	ALA	ALA	ALA	LYS	LYS

1	GLY	ASP	ASP	TYR	THR	ALA	GLY	LYS	GLU	TYR
2	VAL	GLU	LEU	SER	SER	PRO	VAL	PRO	VAL	SER
3	GLN	PRO	GLY	LYS	ILE	GLU	VAL	VAL	GLU	LEU
4	PHE	TRP	TYR	GLY	CYS	PRO	HIS	CYS	TYR	ALA
5	PHE	GLU	PRO	THR	ILE	VAL	PRO	TRP	SER	GLU
6	LYS	LEU	PRO	ALA	ASP	VAL	HIS	PHE	VAL	ARG
7	LEU	PRO	ALA	LEU	PHE	GLY	GLY	ILE	TRP	ASN
8	VAL	HIS	GLY	GLN	MET	PHE	LEU	THR	LEU	GLU
9	SER	MET	GLY	VAL	GLU	HIS	ASP	VAL	HIS	ASN
10	ALA	VAL	PHE	GLU	ALA	ILE	HIS	LYS	GLU	HIS
11	LYS	LYS	LEU	ALA	THR	PRO	GLU	GLU	MET	ALA
12	ASP	PHE	LEU	ALA	GLY	LYS	GLY	VAL	ASP	LYS
13	GLU	LYS	PHE	LEU	SER	THR	TYR	ASN	SER	PHE
14	ALA	ILE	LYS	GLY	GLN	MET	GLU	LYS	ALA	LYS
15	LYS	LEU	ALA	MET	ALA	TYR	GLN	VAL	THR	GLY
16	VAL	PRO	THR	MET	VAL	VAL	ASN	GLY	LYS	TYR
17	ARG	PHE	ASP	ILE	GLY	SER	ALA	GLY	GLY	PRO
18	GLU	GLU	THR	LEU	LYS	LEU	ALA	ASP	TYR	LEU
19	ILE	GLU	LYS	GLU	ARG	ALA	ALA	ALA	LYS	LYS