5D7D
 
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5E74
 | | Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH50 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide | | Authors: | Lolli, G, Spiliotopoulos, D, Dolbois, A, Nevado, C, Caflisch, A. | | Deposit date: | 2015-10-11 | | Release date: | 2015-10-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains.
J. Med. Chem., 59, 2016
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5T31
 | | Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Stein, A.J, Holson, E.B, Wagner, F.F, Cambell, A.J. | | Deposit date: | 2016-08-24 | | Release date: | 2018-02-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
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5T6C
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5T6H
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5T6E
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5T5U
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5T8Q
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5T8O
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3 | | Descriptor: | 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Smith, M.A, McEwan, P, Hymowitz, S.G. | | Deposit date: | 2016-09-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5T8H
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5T8P
 | | Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | | Descriptor: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | | Authors: | Smith, M.A, McEwan, P.A. | | Deposit date: | 2016-09-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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5TH7
 | | Complex of SETD8 with MS453 | | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide, N-lysine methyltransferase KMT5A, ... | | Authors: | Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-29 | | Release date: | 2016-11-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
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5U39
 | | Pseudomonas aeruginosa LpxC in complex with CHIR-090 | | Descriptor: | N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Sprague, E.R. | | Deposit date: | 2016-12-01 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC.
J. Med. Chem., 60, 2017
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5TUO
 | | Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with 5-amino-1,3,4-thiadiazole-2-sulfonamide inhibitor. | | Descriptor: | 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Alpha-carbonic anhydrase, CHLORIDE ION, ... | | Authors: | Modak, J.K, Roujeinikova, A. | | Deposit date: | 2016-11-06 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
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5TV3
 | | Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide | | Descriptor: | (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ... | | Authors: | Modak, J.K, Roujeinikova, A. | | Deposit date: | 2016-11-07 | | Release date: | 2017-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
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5UEW
 | | BRD2 Bromodomain2 with A-1360579 | | Descriptor: | Bromodomain-containing protein 2, N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5TT8
 | | Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with benzolamide | | Descriptor: | 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ... | | Authors: | Modak, J.K, Roujeinikova, A. | | Deposit date: | 2016-11-02 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
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4ESI
 | | Structure of ricin A chain bound with N-((1H-1,2,3-triazol-4-yl)methyl-2-amino-4-oxo-3,4-dihydropteridine-7-carboxamide | | Descriptor: | 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide, Ricin | | Authors: | Jasheway, K.R, Pruet, J.M, Ryoto, S, Manzano, L.A, Wiget, P.A, Kamat, I, Anslyn, E.V, Monzingo, A.F, Robertus, J.D. | | Deposit date: | 2012-04-23 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Optimized 5-membered heterocycle-linked pterins for the inhibition of Ricin Toxin A.
ACS Med Chem Lett, 3, 2012
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1DAH
 | | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7,8-DIAMINO-NONANOIC ACID, 5'-ADENOSYL-METHYLENE-TRIPHOSPHATE, AND MANGANESE | | Descriptor: | 7,8-DIAMINO-NONANOIC ACID, DETHIOBIOTIN SYNTHETASE, MANGANESE (II) ION, ... | | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | | Deposit date: | 1995-05-08 | | Release date: | 1996-06-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
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1DAI
 | | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID | | Descriptor: | 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, DETHIOBIOTIN SYNTHETASE | | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | | Deposit date: | 1995-05-08 | | Release date: | 1996-06-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
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1QQ5
 | | STRUCTURE OF L-2-HALOACID DEHALOGENASE FROM XANTHOBACTER AUTOTROPHICUS | | Descriptor: | FORMIC ACID, PROTEIN (L-2-HALOACID DEHALOGENASE) | | Authors: | Ridder, I.S, Rozeboom, H.J, Kalk, K.H, Dijkstra, B.W. | | Deposit date: | 1999-06-10 | | Release date: | 1999-10-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal structures of intermediates in the dehalogenation of haloalkanoates by L-2-haloacid dehalogenase.
J.Biol.Chem., 274, 1999
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1IOV
 | | COMPLEX OF D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHONATE | | Descriptor: | 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALA:D-ALA LIGASE, ... | | Authors: | Knox, J.R, Moews, P.C, Fan, C. | | Deposit date: | 1996-09-20 | | Release date: | 1997-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | D-alanine:D-alanine ligase: phosphonate and phosphinate intermediates with wild type and the Y216F mutant.
Biochemistry, 36, 1997
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1IOW
 | | COMPLEX OF Y216F D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHINATE | | Descriptor: | 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC ACID, ADENOSINE-5'-DIPHOSPHATE, D-ALA:D-ALA LIGASE, ... | | Authors: | Knox, J.R, Moews, P.C, Fan, C. | | Deposit date: | 1996-09-20 | | Release date: | 1997-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | D-alanine:D-alanine ligase: phosphonate and phosphinate intermediates with wild type and the Y216F mutant.
Biochemistry, 36, 1997
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1DAF
 | | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADP, AND CALCIUM | | Descriptor: | 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | | Deposit date: | 1995-05-08 | | Release date: | 1996-06-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
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1DAE
 | | DETHIOBIOTIN SYNTHETASE COMPLEXED WITH 3-(1-AMINOETHYL) NONANEDIOIC ACID | | Descriptor: | 3-(1-AMINOETHYL)NONANEDIOIC ACID, DETHIOBIOTIN SYNTHETASE | | Authors: | Huang, W, Jia, J, Schneider, G, Lindqvist, Y. | | Deposit date: | 1995-05-08 | | Release date: | 1996-06-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism of an ATP-dependent carboxylase, dethiobiotin synthetase, based on crystallographic studies of complexes with substrates and a reaction intermediate.
Biochemistry, 34, 1995
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