ISDA: 9PRE

Deposition Date 2025-07-24

Release Date 2026-03-25

Last Version Date 2026-04-08

Entry Detail

PDB ID:

9PRE

Keywords:

OXIDOREDUCTASE

Title:

Crystal structure of oxidised E.coli DsbA in complex with propiolic acid

Biological Source:

Source Organism(s):

Escherichia coli (Taxon ID: 562)

Expression System(s):

Escherichia coli 'bl21-gold(de3)plyss ag'

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.68 Å

R-Value Free:

0.18

R-Value Work:

0.15

R-Value Observed:

0.15

Space Group:

P 43 21 2

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Macromolecular Entities

Structures with similar UniProt ID

Protein Blast

Polymer Type:polypeptide(L)
Molecule:Thiol:disulfide interchange p
Gene (Uniprot):dsbA
Chain IDs:A
Chain Length:188
Number of Molecules:1
Biological Source:Escherichia coli

UniProt ID:P0AEG4 Pfam ID:PF01323 EC:1.8.4.15

Ligand Molecules

A1CJH

Primary Citation

Exploiting a Cryptic Pocket in DsbA through Structure-Guided Parallel Synthesis and Direct-to-Biology Screening.

Tasdan, Y, Balaji, G.R, Davidson, J, Akhtar, N, Ilyichova, O, Guetzoyan, L.J, Chandrashekaran, I.R, Alwan, W, Cobb, H, Gunzburg, M.J, Hasanzada, A, Roughley, S.D, Murray, J.B, Thai, V.C, Cliff, T, Kahler, C.M, Mohanty, B, Capuano, B, Doak, B.C, Scanlon, M.J.Show

J.Med.Chem. 69 6760 6774 (2026)

PMID: 41789772 DOI: 10.1021/acs.jmedchem.5c03004

Primary Citation of related structures

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