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PDB: 154 results

4TZF
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Structure of metallo-beta lactamase
Descriptor: NDM-8 metallo-beta-lactamase, ZINC ION
Authors:Ferguson, J.A, Makena, A, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-07-10
Release date:2015-07-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:structure of metallo-beta lactamase
To Be Published
4TZB
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BU of 4tzb by Molmil
Structure of NDM-Metallo-beta-lactamase
Descriptor: CADMIUM ION, COBALT (II) ION, Metallo-beta-lactamase, ...
Authors:Ferguson, J.A, Makena, A, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-07-09
Release date:2015-07-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.029 Å)
Cite:Structure of Metallo-beta-lactamase
To Be Published
4TYF
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Structure of a Metallo-beta-lactamase
Descriptor: NDM-4, ZINC ION
Authors:Ferguson, J.A, Makena, A, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-07-08
Release date:2015-07-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Structure of a Metallo-beta-lactamase
To Be Published
5K48
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BU of 5k48 by Molmil
VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid
Descriptor: 4-phenyl-2-(sulfanylmethyl)benzoic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Zollman, D, McDonough, M, Brem, J, Schofield, C.
Deposit date:2016-05-20
Release date:2017-06-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-beta-lactamase Inhibitors.
J. Med. Chem., 61, 2018
5FQA
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BU of 5fqa by Molmil
Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase II
Descriptor: 1,2-ETHANEDIOL, BETA-LACTAMASE 2, FE (III) ION, ...
Authors:Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2015-12-08
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Use of ferrous iron by metallo-beta-lactamases.
J. Inorg. Biochem., 163, 2016
5FQB
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Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C
Descriptor: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, BETA-LACTAMASE 2, GLYCEROL, ...
Authors:Cahill, S.T, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2015-12-08
Release date:2016-08-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:Structural basis of metallo-beta-lactamase, serine-beta-lactamase and penicillin-binding protein inhibition by cyclic boronates.
Nat Commun, 7, 2016
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
4PVO
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BU of 4pvo by Molmil
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase class B VIM-2, DIMETHYL SULFOXIDE, ...
Authors:Aik, W.S, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-03-18
Release date:2014-11-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
4PVT
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BU of 4pvt by Molmil
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ...
Authors:Aik, W.S, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-03-18
Release date:2014-11-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
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
8A1N
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BU of 8a1n by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13
Descriptor: (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8A1M
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BU of 8a1m by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 4
Descriptor: 1,2-ETHANEDIOL, 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8A1K
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BU of 8a1k by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with ebsulfur analogue 15
Descriptor: 1,2-ETHANEDIOL, 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide, DIMETHYL SULFOXIDE, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8A1O
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Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with acrylamide analogue 8
Descriptor: (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8A1L
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BU of 8a1l by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2
Descriptor: (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8A1J
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BU of 8a1j by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with maleimide analogue 3
Descriptor: 1,2-ETHANEDIOL, 1-phenylpyrrolidine-2,5-dione, DIMETHYL SULFOXIDE, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-06-01
Release date:2023-06-14
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
8AHO
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BU of 8aho by Molmil
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with cyanamide analogue 31
Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, NITRATE ION, ...
Authors:de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J.
Deposit date:2022-07-22
Release date:2023-08-02
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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
6EWE
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BU of 6ewe by Molmil
Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308
Descriptor: (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-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:2017-11-03
Release date:2018-10-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
4TZ9
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BU of 4tz9 by Molmil
Structure of Metallo-beta-lactamase
Descriptor: CADMIUM ION, COBALT (II) ION, Class B metallo-beta-lactamase, ...
Authors:Ferguson, J.A, Brem, J, Makena, A, McDonough, A.M, Schofield, C.J.
Deposit date:2014-07-09
Release date:2015-07-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.1269 Å)
Cite:Structure of Metallo-beta-lactamase
To Be Published
4TZE
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BU of 4tze by Molmil
Structure of metallo-beta-lactamase
Descriptor: Class B carbapenemase NDM-5, ZINC ION
Authors:Ferguson, J.A, Makena, A, Brem, J, McDonough, M.A, Schofield, C.J.
Deposit date:2014-07-10
Release date:2015-07-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.574 Å)
Cite:stucuture of metallo-beta-lactamase
To Be Published
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
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

224004

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