7R0S
 
 | | Structure of a cytosolic sulfotransferase of Anopheles gambiae (AGAP001425) in complex with vanillin | | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, AGAP001425-PA, CHLORIDE ION, ... | | Authors: | Esposito Verza, A, Miggiano, R, Rizzi, R, Rossi, F. | | Deposit date: | 2022-02-02 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Biochemical and structural analysis of a cytosolic sulfotransferase of the malaria vector Anopheles gambiae overexpressed in the reproductive tissues.
Curr Res Struct Biol, 4, 2022
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8RAK
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1QHA
 | | HUMAN HEXOKINASE TYPE I COMPLEXED WITH ATP ANALOGUE AMP-PNP | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Rosano, C, Sabini, E, Deriu, D, Magnani, M, Bolognesi, M. | | Deposit date: | 1999-05-11 | | Release date: | 1999-11-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Binding of non-catalytic ATP to human hexokinase I highlights the structural components for enzyme-membrane association control.
Structure Fold.Des., 7, 1999
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7A6Q
 | | Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound | | Descriptor: | (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium, 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile, Aldehyde dehydrogenase family 1 member A3, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2020-08-26 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A Selective Competitive Inhibitor of Aldehyde Dehydrogenase 1A3 Hinders Cancer Cell Growth, Invasiveness and Stemness In Vitro.
Cancers (Basel), 13, 2021
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5K4Z
 | | M. thermoresistible IMPDH in complex with IMP and Compound 6 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-05-22 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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5K4X
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-05-22 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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1KQP
 | | NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS AT 1 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NH(3)-dependent NAD(+) synthetase, ... | | Authors: | Symersky, J, Devedjiev, Y, Moore, K, Brouillette, C, DeLucas, L. | | Deposit date: | 2002-01-07 | | Release date: | 2002-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | NH3-dependent NAD+ synthetase from Bacillus subtilis at 1 A resolution.
Acta Crystallogr.,Sect.D, 58, 2002
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6D4V
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | | Descriptor: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4U
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664) | | Descriptor: | 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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5J5R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor VCC234718 | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | Authors: | Pacitto, A, Ascher, D.B, Blundell, T.L. | | Deposit date: | 2016-04-03 | | Release date: | 2016-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.
ACS Infect Dis, 3, 2017
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6TRY
 | | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound | | Descriptor: | 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | Authors: | Gelardi, E.L.M, Garavaglia, S. | | Deposit date: | 2019-12-19 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2- a ]pyridines against the 1A Family.
Acs Med.Chem.Lett., 11, 2020
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6D4T
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | | Descriptor: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4S
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4W
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637) | | Descriptor: | 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4Q
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 14 (VCC900455) | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2018-04-18 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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1EBT
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1KIF
 | | D-AMINO ACID OXIDASE FROM PIG KIDNEY | | Descriptor: | BENZOIC ACID, D-AMINO ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Todone, F, Mattevi, A. | | Deposit date: | 1996-01-19 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of D-amino acid oxidase: a case of active site mirror-image convergent evolution with flavocytochrome b2.
Proc.Natl.Acad.Sci.USA, 93, 1996
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1PKY
 | | PYRUVATE KINASE FROM E. COLI IN THE T-STATE | | Descriptor: | PYRUVATE KINASE | | Authors: | Mattevi, A. | | Deposit date: | 1995-04-27 | | Release date: | 1995-12-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Escherichia coli pyruvate kinase type I: molecular basis of the allosteric transition.
Structure, 3, 1995
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2A4G
 | | Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound | | Descriptor: | ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ... | | Authors: | Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K. | | Deposit date: | 2005-06-28 | | Release date: | 2006-07-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
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2A4R
 | | HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound. | | Descriptor: | NS3 protease/helicase, Ns4a peptide, ZINC ION, ... | | Authors: | Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
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8OFW
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3BSZ
 | | Crystal structure of the transthyretin-retinol binding protein-Fab complex | | Descriptor: | Fab fragment heavy chain, Fab fragment light chain, Plasma retinol-binding protein, ... | | Authors: | Zanotti, G, Cendron, L, Gliubich, F, Folli, C, Berni, R. | | Deposit date: | 2007-12-27 | | Release date: | 2008-11-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structural and mutational analyses of protein-protein interactions between transthyretin and retinol-binding protein.
Febs J., 275, 2008
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1OL0
 | | Crystal structure of a camelised human VH | | Descriptor: | GLYCEROL, IMMUNOGLOBULIN G, SULFATE ION | | Authors: | Dottorini, T, Vaughan, C.K, Walsh, M.A, Losurdo, P, Sollazzo, M. | | Deposit date: | 2003-08-02 | | Release date: | 2004-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a Human Vh: Requirements for Maintaining a Monomeric Fragment
Biochemistry, 43, 2004
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