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5U0F
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BU of 5u0f by Molmil
Identification of a New Zinc Binding Chemotype by Fragment Screening
Descriptor: (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one, Carbonic anhydrase 2, ZINC ION
Authors:Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K.
Deposit date:2016-11-23
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
5TY1
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BU of 5ty1 by Molmil
Identification of a New Zinc Binding Chemotype by Fragment Screening
Descriptor: (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, SODIUM ION, ...
Authors:Peat, T.S.
Deposit date:2016-11-18
Release date:2017-10-04
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
5TY9
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BU of 5ty9 by Molmil
Identification of a New Zinc Binding Chemotype by Fragment Screening
Descriptor: (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION
Authors:Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K.
Deposit date:2016-11-18
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
5U0E
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BU of 5u0e by Molmil
Identification of a New Zinc Binding Chemotype by Fragment Screening
Descriptor: (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one, 1,2-ETHANEDIOL, Carbonic anhydrase 2, ...
Authors:Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K.
Deposit date:2016-11-23
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
5TI8
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BU of 5ti8 by Molmil
Crystal Structure of an aspartate aminotransferase from Pseudomonas
Descriptor: Aminotransferase, CALCIUM ION
Authors:Peat, T.S, Newman, J.
Deposit date:2016-10-01
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Crystal structure of a putrescine aminotransferase from Pseudomonas sp. strain AAC.
Acta Crystallogr F Struct Biol Commun, 73, 2017
5ULN
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BU of 5uln by Molmil
Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography
Descriptor: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F.
Deposit date:2017-01-25
Release date:2017-10-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.
ACS Med Chem Lett, 8, 2017
5UMC
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BU of 5umc by Molmil
Synthesis of novel seleno ureido containing compounds as SLC-0111 analogs. Investigations on carbonic anhydrases activity, glutathione peroxidase and X-ray crystallography
Descriptor: Carbonic anhydrase 2, GLYCEROL, UNKNOWN LIGAND, ...
Authors:Peat, T.S, Angeli, A, Tanini, D, Bartolucci, G, Capperucci, A, Supuran, C.T, Carta, F.
Deposit date:2017-01-26
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.
ACS Med Chem Lett, 8, 2017
5U0V
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BU of 5u0v by Molmil
E. coli dihydropteroate synthase complexed with 6-methylamino-5-nitrosoisocytosine
Descriptor: 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one, ACETIC ACID, Dihydropteroate synthase, ...
Authors:Peat, T.S, Dennis, M.L, Swarbrick, J.D.
Deposit date:2016-11-27
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
6D63
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BU of 6d63 by Molmil
The structure of AtzH: a little known member of the atrazine breakdown pathway
Descriptor: 3-oxopentanedioic acid, atzH
Authors:Peat, T.S, Newman, J, Scott, C, Esquirol, L.
Deposit date:2018-04-19
Release date:2018-11-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A novel decarboxylating amidohydrolase involved in avoiding metabolic dead ends during cyanuric acid catabolism in Pseudomonas sp. strain ADP.
PLoS ONE, 13, 2018
7MY6
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BU of 7my6 by Molmil
Se-CrtE C-term His-tag with IPP added
Descriptor: 1,2-ETHANEDIOL, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CHLORIDE ION, ...
Authors:Peat, T.S, Newman, J.
Deposit date:2021-05-20
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
5BK6
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BU of 5bk6 by Molmil
Structural and biochemical characterization of a non-canonical biuret hydrolase (BiuH) from the cyanuric acid catabolism pathway of Rhizobium leguminasorum bv. viciae 3841
Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Putative amidase
Authors:Peat, T.S, Esquirol, L, Newman, J, Scott, C.
Deposit date:2017-09-12
Release date:2018-02-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Structural and biochemical characterization of the biuret hydrolase (BiuH) from the cyanuric acid catabolism pathway of Rhizobium leguminasorum bv. viciae 3841.
PLoS ONE, 13, 2018
3NF9
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BU of 3nf9 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 1,2-ETHANEDIOL, 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-10
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
7MY1
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BU of 7my1 by Molmil
Sy-CrtE structure with IPP, N-term His-tag
Descriptor: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, CHLORIDE ION, Geranylgeranyl pyrophosphate synthase, ...
Authors:Peat, T.S, Newman, J.
Deposit date:2021-05-19
Release date:2022-06-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
7MXZ
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BU of 7mxz by Molmil
Sy-CrtE apo structure
Descriptor: CHLORIDE ION, Geranylgeranyl pyrophosphate synthase, MAGNESIUM ION
Authors:Peat, T.S, Newman, J.
Deposit date:2021-05-19
Release date:2022-06-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
7MY7
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BU of 7my7 by Molmil
Se-CrtE N-term His-tag structure
Descriptor: Farnesyl-diphosphate synthase
Authors:Peat, T.S, Newman, J.
Deposit date:2021-05-20
Release date:2022-06-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Molecular characterization of cyanobacterial short-chain prenyltransferases and discovery of a novel GGPP phosphatase.
Febs J., 289, 2022
3NF6
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BU of 3nf6 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF7
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BU of 3nf7 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 1,2-ETHANEDIOL, 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF8
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BU of 3nf8 by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-09
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NFA
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BU of 3nfa by Molmil
Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design
Descriptor: 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ...
Authors:Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D.
Deposit date:2010-06-10
Release date:2011-04-27
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
8TFO
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BU of 8tfo by Molmil
Structure of MKvar
Descriptor: (R)-MEVALONATE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Peat, T.S, Newman, J, Esquirol, L, Nebl, T, Scott, C, Vickers, C, Sainsbury, F.
Deposit date:2023-07-11
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii.
Acta Crystallogr D Struct Biol, 80, 2024
8TEB
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BU of 8teb by Molmil
Structure of MKbur
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Peat, T.S, Newman, J, Esquirol, L, Nebl, T, Scott, C, Vickers, C, Sainsbury, F.
Deposit date:2023-07-06
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii.
Acta Crystallogr D Struct Biol, 80, 2024
3KR3
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BU of 3kr3 by Molmil
Crystal structure of IGF-II antibody complex
Descriptor: 1,2-ETHANEDIOL, Insulin-like growth factor II, antibody-Fab (heavy chain), ...
Authors:Peat, T.S, Newman, J, Adams, T.E.
Deposit date:2009-11-17
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A human monoclonal antibody against insulin-like growth factor-II blocks the growth of human hepatocellular carcinoma cell lines in vitro and in vivo.
Mol.Cancer Ther., 9, 2010
6UFD
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BU of 6ufd by Molmil
Carbonic anhydrase 2 with inhibitor (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide (11g/D7)
Descriptor: (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Peat, T.S.
Deposit date:2019-09-24
Release date:2020-08-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
J.Med.Chem., 63, 2020
6UFC
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BU of 6ufc by Molmil
Carbonic anhydrase 2 with inhibitor (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (11d/D4)
Descriptor: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2019-09-24
Release date:2020-08-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.325 Å)
Cite:Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
J.Med.Chem., 63, 2020
6UFB
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BU of 6ufb by Molmil
Carbonic anhydrase 2 with inhibitor (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide (11a/D1)
Descriptor: (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide, CHLORIDE ION, Carbonic anhydrase 2, ...
Authors:Peat, T.S.
Deposit date:2019-09-24
Release date:2020-08-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action.
J.Med.Chem., 63, 2020

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