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6ZW8
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BU of 6zw8 by Molmil
Isopenicillin N synthase in complex with Cd and ACV.
Descriptor: CADMIUM ION, GLYCEROL, Isopenicillin N synthase, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-07-27
Release date:2021-06-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6Y0P
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BU of 6y0p by Molmil
isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods
Descriptor: FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ...
Authors:Rabe, P, Beale, J.H, Lang, P.A, Dirr, A.S, Leissing, T.M, Butryn, A, Aller, P, Kamps, J.J.A.G, Axford, D, McDonough, M.A, Orville, A.M, Owen, R, Schofield, C.J.
Deposit date:2020-02-10
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAG
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BU of 6zag by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4001 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAN
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BU of 6zan by Molmil
Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV.
Descriptor: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAE
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BU of 6zae by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAH
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BU of 6zah by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 800ms.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAI
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BU of 6zai by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5501 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAQ
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BU of 6zaq by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure
Descriptor: FE (II) ION, ISOPENICILLIN N, Isopenicillin N synthase, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAO
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BU of 6zao by Molmil
Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen.
Descriptor: FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAL
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BU of 6zal by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms without glycerol.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAP
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BU of 6zap by Molmil
Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions.
Descriptor: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAF
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BU of 6zaf by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4001 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAJ
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BU of 6zaj by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms.
Descriptor: FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5301 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAM
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BU of 6zam by Molmil
Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions.
Descriptor: 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2021-06-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
6ZAK
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BU of 6zak by Molmil
Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
Descriptor: Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ...
Authors:Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J.
Deposit date:2020-06-05
Release date:2022-01-12
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
6RMF
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BU of 6rmf by Molmil
Crystal structure of NDM-1 with VNRX-5133
Descriptor: (10aR)-2-(((1r,4R)-4-((2-aminoethyl)amino)cyclohexyl)methyl)-6-carboxy-4-hydroxy-4,10a-dihydro-10H-benzo[5,6][1,2]oxaborinino[2,3-b][1,4,2]oxazaborol-4-uide, (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Metallo-beta-lactamase type 2, ...
Authors:Hinchliffe, P, Spencer, J, Brem, J, Schofield, C.J.
Deposit date:2019-05-06
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
5JMX
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BU of 5jmx by Molmil
Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305
Descriptor: (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ...
Authors:Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J.
Deposit date:2016-04-29
Release date:2017-05-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
6RTN
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BU of 6rtn by Molmil
Crystal structure of OXA-10 with VNRX-5133
Descriptor: (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid, Beta-lactamase OXA-10, CHLORIDE ION
Authors:Brem, J, Schofield, C.
Deposit date:2019-05-24
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-beta-Lactamases.
J.Med.Chem., 62, 2019
8QUU
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BU of 8quu by Molmil
Crystal structure of chlorite dismutase at 3000 eV based on spherical harmonics absorption corrections
Descriptor: CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ...
Authors:Duman, R, Wagner, A, Kamps, J, Orville, A.
Deposit date:2023-10-17
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QVB
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BU of 8qvb by Molmil
Crystal structure of chlorite dismutase at 3000 eV based on a combination of spherical harmonics and analytical absorption corrections
Descriptor: CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ...
Authors:Duman, R, Wagner, A, Kamps, J, Orville, A.
Deposit date:2023-10-17
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QUZ
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BU of 8quz by Molmil
Crystal structure of chlorite dismutase at 3000 eV based on analytical absorption corrections
Descriptor: CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ...
Authors:Duman, R, Wagner, A, Kamps, J, Orville, A.
Deposit date:2023-10-17
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
8QUV
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BU of 8quv by Molmil
Crystal structure of chlorite dismutase at 3000 eV with no absorption corrections
Descriptor: CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ...
Authors:Duman, R, Wagner, A, Kamps, J, Orville, A.
Deposit date:2023-10-17
Release date:2024-06-19
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Ray-tracing analytical absorption correction for X-ray crystallography based on tomographic reconstructions.
J.Appl.Crystallogr., 57, 2024
6F2N
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BU of 6f2n by Molmil
Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197
Descriptor: (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid, Metallo-beta-lactamase type 2, SULFATE ION, ...
Authors:McDonough, M.A, El-Hussein, A, Schofield, C.J, Zhang, D, Brem, J.
Deposit date:2017-11-24
Release date:2018-10-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.149 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
6EUM
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BU of 6eum by Molmil
CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307
Descriptor: (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ...
Authors:Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, El-Husseiny, A, Brem, J.
Deposit date:2017-10-30
Release date:2018-10-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
6EW3
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BU of 6ew3 by Molmil
Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J.
Deposit date:2017-11-03
Release date:2018-10-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018

 

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