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Structure paper

TitleRapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 6863-6875, Year 2020
Publish dateJan 27, 2019 (structure data deposition date)
AuthorsBentley, M.R. / Ilyichova, O.V. / Wang, G. / Williams, M.L. / Sharma, G. / Alwan, W.S. / Whitehouse, R.L. / Mohanty, B. / Scammells, P.J. / Heras, B. ...Bentley, M.R. / Ilyichova, O.V. / Wang, G. / Williams, M.L. / Sharma, G. / Alwan, W.S. / Whitehouse, R.L. / Mohanty, B. / Scammells, P.J. / Heras, B. / Martin, J.L. / Totsika, M. / Capuano, B. / Doak, B.C. / Scanlon, M.J.
External linksJ. Med. Chem. / PubMed:32529824
MethodsX-ray diffraction
Resolution1.59 - 2.697 Å
Structure data

PDB-5qkc:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.146 Å

PDB-5qkd:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A10_1)
Method: X-RAY DIFFRACTION / Resolution: 2.113 Å

PDB-5qke:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.117 Å

PDB-5qkf:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.141 Å

PDB-5qkg:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_3)
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-5qkh:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_1)
Method: X-RAY DIFFRACTION / Resolution: 2.654 Å

PDB-5qki:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_2)
Method: X-RAY DIFFRACTION / Resolution: 2.304 Å

PDB-5qkj:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A3_1)
Method: X-RAY DIFFRACTION / Resolution: 2.129 Å

PDB-5qkk:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A4_2)
Method: X-RAY DIFFRACTION / Resolution: 2.075 Å

PDB-5qkl:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A4_1)
Method: X-RAY DIFFRACTION / Resolution: 2.697 Å

PDB-5qkm:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A5_1)
Method: X-RAY DIFFRACTION / Resolution: 2.487 Å

PDB-5qkn:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A5_2)
Method: X-RAY DIFFRACTION / Resolution: 1.896 Å

PDB-5qko:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A6_1)
Method: X-RAY DIFFRACTION / Resolution: 2.004 Å

PDB-5qkp:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_3)
Method: X-RAY DIFFRACTION / Resolution: 1.881 Å

PDB-5qkq:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_1)
Method: X-RAY DIFFRACTION / Resolution: 2.423 Å

PDB-5qkr:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_2)
Method: X-RAY DIFFRACTION / Resolution: 2.502 Å

PDB-5qks:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A8_1)
Method: X-RAY DIFFRACTION / Resolution: 2.118 Å

PDB-5qkt:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_1)
Method: X-RAY DIFFRACTION / Resolution: 1.896 Å

PDB-5qku:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.306 Å

PDB-5qkv:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B1_2)
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-5qkw:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B10_2)
Method: X-RAY DIFFRACTION / Resolution: 1.969 Å

PDB-5qkx:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B10_1)
Method: X-RAY DIFFRACTION / Resolution: 2.005 Å

PDB-5qky:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.416 Å

PDB-5qkz:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B12_2)
Method: X-RAY DIFFRACTION / Resolution: 2.381 Å

PDB-5ql0:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B2_1)
Method: X-RAY DIFFRACTION / Resolution: 2.045 Å

PDB-5ql1:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B3_1)
Method: X-RAY DIFFRACTION / Resolution: 2.137 Å

PDB-5ql2:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B4_1)
Method: X-RAY DIFFRACTION / Resolution: 2.111 Å

PDB-5ql3:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B5_1)
Method: X-RAY DIFFRACTION / Resolution: 1.962 Å

PDB-5ql4:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B6_1)
Method: X-RAY DIFFRACTION / Resolution: 2.006 Å

PDB-5ql5:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B6_2)
Method: X-RAY DIFFRACTION / Resolution: 2.138 Å

PDB-5ql6:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B7_1)
Method: X-RAY DIFFRACTION / Resolution: 2.081 Å

PDB-5ql7:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B8_1)
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-5ql8:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_1)
Method: X-RAY DIFFRACTION / Resolution: 2.302 Å

PDB-5ql9:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_2)
Method: X-RAY DIFFRACTION / Resolution: 2.151 Å

PDB-5qla:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C1_1)
Method: X-RAY DIFFRACTION / Resolution: 1.864 Å

PDB-5qlb:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C10_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qlc:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.214 Å

PDB-5qld:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.125 Å

PDB-5qle:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_1)
Method: X-RAY DIFFRACTION / Resolution: 1.954 Å

PDB-5qlf:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C3_2)
Method: X-RAY DIFFRACTION / Resolution: 2.003 Å

PDB-5qlg:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C3_1)
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-5qlh:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C4_1)
Method: X-RAY DIFFRACTION / Resolution: 1.887 Å

PDB-5qli:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C5_1)
Method: X-RAY DIFFRACTION / Resolution: 2.043 Å

PDB-5qlj:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C6_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qlk:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C7_1)
Method: X-RAY DIFFRACTION / Resolution: 1.993 Å

PDB-5qll:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C8_1)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5qlm:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C9_1)
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

PDB-5qln:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure COMU_1)
Method: X-RAY DIFFRACTION / Resolution: 2.409 Å

PDB-5qlo:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_3)
Method: X-RAY DIFFRACTION / Resolution: 2.366 Å

PDB-5qlp:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.521 Å

PDB-5qlq:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_2)
Method: X-RAY DIFFRACTION / Resolution: 1.866 Å

PDB-5qlr:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D10_1)
Method: X-RAY DIFFRACTION / Resolution: 1.972 Å

PDB-5qls:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.007 Å

PDB-5qlt:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.402 Å

PDB-5qlu:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D2_2)
Method: X-RAY DIFFRACTION / Resolution: 2.197 Å

PDB-5qlv:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D2_1)
Method: X-RAY DIFFRACTION / Resolution: 2.341 Å

PDB-5qlw:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D3_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qlx:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D4_1)
Method: X-RAY DIFFRACTION / Resolution: 1.896 Å

PDB-5qly:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D5_1)
Method: X-RAY DIFFRACTION / Resolution: 2.175 Å

PDB-5qlz:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D6_1)
Method: X-RAY DIFFRACTION / Resolution: 1.996 Å

PDB-5qm0:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D7_1)
Method: X-RAY DIFFRACTION / Resolution: 1.917 Å

PDB-5qm1:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D8_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qm2:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D9_1)
Method: X-RAY DIFFRACTION / Resolution: 1.919 Å

PDB-5qm3:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_1)
Method: X-RAY DIFFRACTION / Resolution: 1.982 Å

PDB-5qm4:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E10_1)
Method: X-RAY DIFFRACTION / Resolution: 2.007 Å

PDB-5qm5:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.008 Å

PDB-5qm6:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.298 Å

PDB-5qm7:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E2_1)
Method: X-RAY DIFFRACTION / Resolution: 2.037 Å

PDB-5qm8:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E3_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qm9:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E4_1)
Method: X-RAY DIFFRACTION / Resolution: 1.962 Å

PDB-5qma:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E5_1)
Method: X-RAY DIFFRACTION / Resolution: 2.136 Å

PDB-5qmb:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E7_1)
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-5qmc:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E8_1)
Method: X-RAY DIFFRACTION / Resolution: 1.887 Å

PDB-5qmd:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E9_1)
Method: X-RAY DIFFRACTION / Resolution: 1.972 Å

PDB-5qme:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure EDC_1)
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-5qmf:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.005 Å

PDB-5qmg:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F10_1)
Method: X-RAY DIFFRACTION / Resolution: 2.109 Å

PDB-5qmh:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.079 Å

PDB-5qmi:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_2)
Method: X-RAY DIFFRACTION / Resolution: 1.671 Å

PDB-5qmj:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_1)
Method: X-RAY DIFFRACTION / Resolution: 2.304 Å

PDB-5qmk:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F2_1)
Method: X-RAY DIFFRACTION / Resolution: 1.836 Å

PDB-5qml:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F3_1)
Method: X-RAY DIFFRACTION / Resolution: 2.195 Å

PDB-5qmm:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F4_1)
Method: X-RAY DIFFRACTION / Resolution: 1.961 Å

PDB-5qmn:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F5_1)
Method: X-RAY DIFFRACTION / Resolution: 1.976 Å

PDB-5qmo:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F6_1)
Method: X-RAY DIFFRACTION / Resolution: 2.052 Å

PDB-5qmp:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F7_1)
Method: X-RAY DIFFRACTION / Resolution: 2.005 Å

PDB-5qmq:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F8_1)
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-5qmr:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F9_1)
Method: X-RAY DIFFRACTION / Resolution: 2.004 Å

PDB-5qms:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.047 Å

PDB-5qmt:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G10_1)
Method: X-RAY DIFFRACTION / Resolution: 2.043 Å

PDB-5qmu:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G11_1)
Method: X-RAY DIFFRACTION / Resolution: 2.043 Å

PDB-5qmv:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G12_1)
Method: X-RAY DIFFRACTION / Resolution: 1.907 Å

PDB-5qmw:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G2_1)
Method: X-RAY DIFFRACTION / Resolution: 1.959 Å

PDB-5qmx:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G3_1)
Method: X-RAY DIFFRACTION / Resolution: 1.918 Å

PDB-5qmy:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G4_1)
Method: X-RAY DIFFRACTION / Resolution: 2.217 Å

PDB-5qmz:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G5_1)
Method: X-RAY DIFFRACTION / Resolution: 2.084 Å

PDB-5qn0:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_2)
Method: X-RAY DIFFRACTION / Resolution: 2.007 Å

PDB-5qn1:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_3)
Method: X-RAY DIFFRACTION / Resolution: 2.199 Å

PDB-5qn2:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_1)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5qn3:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G7_1)
Method: X-RAY DIFFRACTION / Resolution: 2.137 Å

PDB-5qn4:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_1)
Method: X-RAY DIFFRACTION / Resolution: 2.373 Å

PDB-5qn5:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_2)
Method: X-RAY DIFFRACTION / Resolution: 1.891 Å

PDB-5qn6:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G9_1)
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-5qn7:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H1_1)
Method: X-RAY DIFFRACTION / Resolution: 2.136 Å

PDB-5qn8:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H2_1)
Method: X-RAY DIFFRACTION / Resolution: 1.868 Å

PDB-5qn9:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H3_1)
Method: X-RAY DIFFRACTION / Resolution: 1.938 Å

PDB-5qna:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H4_1)
Method: X-RAY DIFFRACTION / Resolution: 2.139 Å

PDB-5qnb:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H5_1)
Method: X-RAY DIFFRACTION / Resolution: 1.907 Å

PDB-5qnc:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H6_1)
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-5qnd:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_2)
Method: X-RAY DIFFRACTION / Resolution: 1.899 Å

PDB-5qne:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_1)
Method: X-RAY DIFFRACTION / Resolution: 2.394 Å

PDB-5qnf:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H9_1)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5qng:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure HATU_1)
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-5qnh:
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure Phaux_1)
Method: X-RAY DIFFRACTION / Resolution: 2.211 Å

PDB-5qni:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_1)
Method: X-RAY DIFFRACTION / Resolution: 1.967 Å

PDB-5qnj:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_10)
Method: X-RAY DIFFRACTION / Resolution: 1.863 Å

PDB-5qnk:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_11)
Method: X-RAY DIFFRACTION / Resolution: 1.898 Å

PDB-5qnl:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_12)
Method: X-RAY DIFFRACTION / Resolution: 1.752 Å

PDB-5qnm:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_13)
Method: X-RAY DIFFRACTION / Resolution: 1.863 Å

PDB-5qnn:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_14)
Method: X-RAY DIFFRACTION / Resolution: 1.787 Å

PDB-5qno:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_15)
Method: X-RAY DIFFRACTION / Resolution: 1.953 Å

PDB-5qnp:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_16)
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qnq:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_17)
Method: X-RAY DIFFRACTION / Resolution: 1.669 Å

PDB-5qnr:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_18)
Method: X-RAY DIFFRACTION / Resolution: 1.752 Å

PDB-5qns:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_19)
Method: X-RAY DIFFRACTION / Resolution: 1.785 Å

PDB-5qnt:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_2)
Method: X-RAY DIFFRACTION / Resolution: 1.747 Å

PDB-5qnu:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_20)
Method: X-RAY DIFFRACTION / Resolution: 1.862 Å

PDB-5qnv:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_21)
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-5qnw:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_22)
Method: X-RAY DIFFRACTION / Resolution: 1.883 Å

PDB-5qnx:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_23)
Method: X-RAY DIFFRACTION / Resolution: 1.677 Å

PDB-5qny:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_24)
Method: X-RAY DIFFRACTION / Resolution: 1.595 Å

PDB-5qnz:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_25)
Method: X-RAY DIFFRACTION / Resolution: 1.792 Å

PDB-5qo0:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_26)
Method: X-RAY DIFFRACTION / Resolution: 1.832 Å

PDB-5qo1:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_28)
Method: X-RAY DIFFRACTION / Resolution: 1.843 Å

PDB-5qo2:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_3)
Method: X-RAY DIFFRACTION / Resolution: 1.637 Å

PDB-5qo3:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_31)
Method: X-RAY DIFFRACTION / Resolution: 1.728 Å

PDB-5qo4:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_32)
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5qo5:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_34)
Method: X-RAY DIFFRACTION / Resolution: 1.769 Å

PDB-5qo6:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_36)
Method: X-RAY DIFFRACTION / Resolution: 1.794 Å

PDB-5qo7:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_37)
Method: X-RAY DIFFRACTION / Resolution: 1.968 Å

PDB-5qo8:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_38)
Method: X-RAY DIFFRACTION / Resolution: 1.728 Å

PDB-5qo9:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_4)
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-5qoa:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_40)
Method: X-RAY DIFFRACTION / Resolution: 1.979 Å

PDB-5qob:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_5)
Method: X-RAY DIFFRACTION / Resolution: 1.698 Å

PDB-5qoc:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_50)
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qod:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_6)
Method: X-RAY DIFFRACTION / Resolution: 1.908 Å

PDB-5qoe:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_7)
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qof:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_8)
Method: X-RAY DIFFRACTION / Resolution: 1.637 Å

PDB-5qog:
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_9)
Method: X-RAY DIFFRACTION / Resolution: 1.787 Å

PDB-6pbi:
Crystal Structure of EcDsbA in a complex with purified morpholine 8
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6pc9:
Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6pd7:
Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-6pdh:
Crystal Structure of EcDsbA in a complex with purified pyrazole 9
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-6pg1:
Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6)
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-6pg2:
Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8)
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-6pgj:
Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7)
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6piq:
Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6pli:
Crystal Structure of EcDsbA in a complex with purified oxadiazole 11
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-6whd:
Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

Chemicals

ChemComp-HOH:
WATER / Water

ChemComp-O6Y:
2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile

ChemComp-CU:
COPPER (II) ION / Copper

ChemComp-O7P:
2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile

ChemComp-PGE:
TRIETHYLENE GLYCOL / Polyethylene glycol

ChemComp-OAJ:
(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid

ChemComp-OAV:
2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-OMJ:
(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid

ChemComp-ONY:
2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

ChemComp-KFS:
[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid

Source
  • escherichia coli k-12 (bacteria)
  • escherichia coli (strain k12) (bacteria)
KeywordsOXIDOREDUCTASE / DISULFIDE OXIDOREDUCTASE / REDOX PROTEIN / DSBA / OXIDOREDUCTASE/INHIBITOR / OXIDOREDUCTASE-INHIBITOR COMPLEX / REFiLX / OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / Inhibitor / Complex

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