8SKL
 
 | | PTP1B in complex with 182 | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, CHLORIDE ION, ... | | Authors: | Babon, J.J, Chen, H, Tiganis, T. | | Deposit date: | 2023-04-20 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A small molecule inhibitor of PTP1B and PTPN2 enhances T cell anti-tumor immunity.
Nat Commun, 14, 2023
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3ZK6
 | | Crystal structure of Bcl-xL in complex with inhibitor (Compound 2). | | Descriptor: | BCL-2-LIKE PROTEIN 1, N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZLO
 | | Crystal structure of BCL-XL in complex with inhibitor (Compound 6) | | Descriptor: | 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid, BCL-2-LIKE PROTEIN 1 | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZLR
 | | Crystal structure of BCL-XL in complex with inhibitor (WEHI-539) | | Descriptor: | 1,2-ETHANEDIOL, 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.026 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZLN
 | | Crystal structure of BCL-XL in complex with inhibitor (Compound 3) | | Descriptor: | 1,2-ETHANEDIOL, 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.288 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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4C5D
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (42) | | Descriptor: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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4CRJ
 | | Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor | | Descriptor: | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE (HPPK), DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Swarbrick, J.D, Peat, T.S. | | Deposit date: | 2014-02-27 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
J.Med.Chem., 57, 2014
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4CWB
 | | Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor | | Descriptor: | 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one, 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Swarbrick, J.D, Peat, T.S. | | Deposit date: | 2014-04-02 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
J.Med.Chem., 57, 2014
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4CYU
 | | Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 7,8-DIHYDRO-6-HYDROXYMETHYLPTERIN-PYROPHOSPHOKINASE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Swarbrick, J.D, Peat, T.S. | | Deposit date: | 2014-04-15 | | Release date: | 2015-01-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
J.Med.Chem., 57, 2014
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4C52
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (39b) | | Descriptor: | (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-10 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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6MAJ
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide, BRD1 protein, GLYCEROL, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.139 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6MAK
 | | HBO1 is required for the maintenance of leukaemia stem cells | | Descriptor: | ACETYL COENZYME *A, BRD1 protein, Histone acetyltransferase KAT7, ... | | Authors: | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | Deposit date: | 2018-08-27 | | Release date: | 2019-12-25 | | Last modified: | 2020-01-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6UVC
 | | Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVE
 | | Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1 | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVD
 | | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Descriptor: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVH
 | | Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVF
 | | Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVG
 | | Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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5ETM
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CALCIUM ION, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETN
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETK
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, CALCIUM ION, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETO
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, CALCIUM ION, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETL
 | | E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.82 angstrom resolution | | Descriptor: | 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETV
 | | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.72 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-18 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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5ETS
 | | S. aureus 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.95 angstrom resolution | | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2015-11-18 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli.
J.Med.Chem., 59, 2016
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