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4TYT
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BU of 4tyt by Molmil
Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F
Descriptor: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, Beta-lactamase 2, GLYCEROL, ...
Authors:Brem, J, van Berkel, S.S, McDonough, M.A, Schofield, C.J.
Deposit date:2014-07-09
Release date:2014-11-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Nat.Chem., 6, 2014
4TYF
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BU of 4tyf by Molmil
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
7Z59
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BU of 7z59 by Molmil
SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative
Descriptor: (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5
Authors:Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A.
Deposit date:2022-03-08
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
1DCS
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BU of 1dcs by Molmil
DEACETOXYCEPHALOSPORIN C SYNTHASE FROM S. CLAVULIGERUS
Descriptor: DEACETOXYCEPHALOSPORIN C SYNTHASE, SULFATE ION
Authors:Valegard, K, Terwisscha Van Scheltinga, A.C, Lloyd, M.D, Hara, T, Ramaswamy, S, Perrakis, A, Thompson, A, Lee, H.J, Baldwin, J.E, Schofield, C.J, Hajdu, J, Andersson, I.
Deposit date:1998-06-05
Release date:1999-06-08
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of a cephalosporin synthase.
Nature, 394, 1998
1DRY
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BU of 1dry by Molmil
CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II), 2-OXOGLUTARATE AND N-ALPHA-L-ACETYL ARGININE
Descriptor: 2-OXOGLUTARIC ACID, CLAVAMINATE SYNTHASE 1, FE (II) ION, ...
Authors:Zhang, Z.H, Ren, J, Stammers, D.K, Baldwin, J.E, Harlos, K, Schofield, C.J.
Deposit date:2000-01-06
Release date:2000-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Nat.Struct.Biol., 7, 2000
1DS1
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BU of 1ds1 by Molmil
CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II) AND 2-OXOGLUTARATE
Descriptor: 2-OXOGLUTARIC ACID, CLAVAMINATE SYNTHASE 1, FE (II) ION, ...
Authors:Zhang, Z.H, Ren, J, Stammers, D.K, Baldwin, J.E, Harlos, K, Schofield, C.J.
Deposit date:2000-01-06
Release date:2000-07-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Nat.Struct.Biol., 7, 2000
1DRT
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BU of 1drt by Molmil
CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II), 2-OXOGLUTARATE AND PROCLAVAMINIC ACID
Descriptor: 2-OXOGLUTARIC ACID, 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID, CLAVAMINATE SYNTHASE 1, ...
Authors:Zhang, Z.H, Ren, J, Stammers, D.K, Baldwin, J.E, Harlos, K, Schofield, C.J.
Deposit date:2000-01-06
Release date:2000-07-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Nat.Struct.Biol., 7, 2000
1DS0
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BU of 1ds0 by Molmil
CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE
Descriptor: ACETATE ION, CLAVAMINATE SYNTHASE 1, SULFATE ION
Authors:Zhang, Z.H, Ren, J, Stammers, D.K, Baldwin, J.E, Harlos, K, Schofield, C.J.
Deposit date:2000-01-06
Release date:2000-07-06
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structural origins of the selectivity of the trifunctional oxygenase clavaminic acid synthase.
Nat.Struct.Biol., 7, 2000
1E5S
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BU of 1e5s by Molmil
Proline 3-hydroxylase (type II) - Iron form
Descriptor: FE (II) ION, PROLINE OXIDASE, SULFATE ION
Authors:Clifton, I.J, Hsueh, L.C, Baldwin, J.E, Schofield, C.J, Harlos, K.
Deposit date:2000-07-28
Release date:2001-07-26
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of proline 3-hydroxylase. Evolution of the family of 2-oxoglutarate dependent oxygenases.
Eur.J.Biochem., 268, 2001
7ZOE
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BU of 7zoe by Molmil
IPNS H270E variant in complex with Fe and ACV under anaerobic conditions
Descriptor: FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ...
Authors:Rabe, P, Schofield, C.J.
Deposit date:2022-04-25
Release date:2023-05-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:IPNS H270E variant in complex with Fe and ACV under anaerobic conditions
To Be Published
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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BU of 8a1o by Molmil
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
8A4G
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BU of 8a4g by Molmil
IPNS H270E variant in complex with Cd and ACV
Descriptor: CADMIUM ION, CHLORIDE ION, GLYCEROL, ...
Authors:Rabe, P, Schofield, C.J.
Deposit date:2022-06-11
Release date:2023-07-05
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:IPNS H270E variant in complex with Cd and ACV
To Be Published
2WA4
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BU of 2wa4 by Molmil
FACTOR INHIBITING HIF-1 ALPHA WITH N,3-dihydroxybenzamide
Descriptor: FE (II) ION, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, N,3-DIHYDROXYBENZAMIDE, ...
Authors:Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J.
Deposit date:2009-02-02
Release date:2010-04-21
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
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
2CGO
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BU of 2cgo by Molmil
FACTOR INHIBITING HIF-1 ALPHA with fumarate
Descriptor: FE (III) ION, FUMARIC ACID, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR, ...
Authors:McDonough, M.A, Clifton, I.J, Schofield, C.J.
Deposit date:2006-03-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and Mechanistic Studies on the Inhibition of the Hypoxia-Inducible Transcription Factor Hydroxylases by Tricarboxylic Acid Cycle Intermediates.
J.Biol.Chem., 282, 2007
2CGN
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BU of 2cgn by Molmil
FACTOR INHIBITING HIF-1 ALPHA with succinate
Descriptor: FE (III) ION, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR, SUCCINIC ACID, ...
Authors:McDonough, M.A, Clifton, I.J, Schofield, C.J.
Deposit date:2006-03-09
Release date:2006-12-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural and Mechanistic Studies on the Inhibition of the Hypoxia-Inducible Transcription Factor Hydroxylases by Tricarboxylic Acid Cycle Intermediates.
J.Biol.Chem., 282, 2007
2W0X
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BU of 2w0x by Molmil
FACTOR INHIBITING HIF-1 ALPHA WITH PYRIDINE 2,4 DICARBOXYLIC ACID
Descriptor: FE (II) ION, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR, ...
Authors:Conejo-Garcia, A, Lienard, B.M.R, Clifton, I.J, McDonough, M.A, Schofield, C.J.
Deposit date:2008-10-10
Release date:2009-11-24
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor.
Bioorg. Med. Chem. Lett., 20, 2010
8BAY
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BU of 8bay by Molmil
Crystal Structure of IDH1 variant R132C S280F in complex with NADPH, Ca2+ and 3-butyl-2-oxoglutarate
Descriptor: (R)-3-butyl-2-oxopentanedioic acid, (S)-3-butyl-2-oxopentanedioic acid, CALCIUM ION, ...
Authors:Rabe, P, Schofield, C.J, Reinbold, R, Brewitz, L.
Deposit date:2022-10-12
Release date:2022-11-02
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Natural and synthetic 2-oxoglutarate derivatives are substrates for oncogenic variants of human isocitrate dehydrogenase 1 and 2.
J.Biol.Chem., 299, 2023
2BRT
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BU of 2brt by Molmil
ANTHOCYANIDIN SYNTHASE FROM ARABIDOPSIS THALIANA COMPLEXED with naringenin
Descriptor: 2-OXOGLUTARIC ACID, FE (II) ION, LEUCOANTHOCYANIDIN DIOXYGENASE, ...
Authors:Turnbull, J.J, Clifton, I.J, Welford, R.W.D, Schofield, C.J.
Deposit date:2005-05-11
Release date:2006-08-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural and Mechanistic Studies on Anthocyanidin Synthase Catalysed Oxidation of Flavanone Substrates: The Effect of C-2 Stereochemistry on Product Selectivity and Mechanism
Org.Biomol.Chem., 3, 2005
2XUM
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BU of 2xum by Molmil
FACTOR INHIBITING HIF (FIH) Q239H MUTANT IN COMPLEX WITH ZN(II), NOG AND ASP-SUBSTRATE PEPTIDE (20-MER)
Descriptor: ASP-SUBSTRATE PEPTIDE 2, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, N-OXALYLGLYCINE, ...
Authors:Chowdhury, R, McDonough, M.A, Schofield, C.J.
Deposit date:2010-10-19
Release date:2010-12-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Asparagine and aspartate hydroxylation of the cytoskeletal ankyrin family is catalyzed by factor-inhibiting hypoxia-inducible factor.
J. Biol. Chem., 286, 2011

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数据于2024-07-17公开中

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