6P7Z
 
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6PAF
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7XI7
 | | Human dihydrofolate reductase complexed with P39 | | Descriptor: | 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | | Authors: | Vanichtanankul, J, Saeyang, T, Kamchonwongpaisan, S, Yuvaniyama, J, Yuthavong, Y. | | Deposit date: | 2022-04-12 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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7PQV
 | | MEK1 IN COMPLEX WITH COMPOUND 7 | | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Moebitz, H. | | Deposit date: | 2021-09-20 | | Release date: | 2022-03-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action.
J.Med.Chem., 65, 2022
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4WV9
 | | Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with click chemistry compound (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane | | Descriptor: | (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane, Soluble acetylcholine receptor | | Authors: | Talley, T.T, Bobango, J, Wu, J.M, Sankaran, B. | | Deposit date: | 2014-11-04 | | Release date: | 2015-04-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with click chemistry compound.
To Be Published
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7FGX
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2021-07-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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7FGY
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2021-07-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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7FGW
 | | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ... | | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | | Deposit date: | 2021-07-28 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Acs Chem.Biol., 17, 2022
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1QM4
 | | Methionine Adenosyltransferase Complexed with a L-Methionine Analogue | | Descriptor: | L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID, MAGNESIUM ION, METHIONINE ADENOSYLTRANSFERASE, ... | | Authors: | Gonzalez, B, Pajares, M.A, Hermoso, J.A, Sanz-Aparicio, J. | | Deposit date: | 1999-09-20 | | Release date: | 2000-09-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | The Crystal Structure of Tetrameric Methionine Adenosyltransferase from Rat Liver Reveals the Methionine-Binding Site
J.Mol.Biol., 300, 2000
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4N6Y
 | | Pim1 Complexed with a phenylcarboxamide | | Descriptor: | 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4N70
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4N6Z
 | | Pim1 Complexed with a pyridylcarboxamide | | Descriptor: | 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C.R, Le, V, Shu, W, Burger, M.T, Bussiere, D. | | Deposit date: | 2013-10-14 | | Release date: | 2013-11-06 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
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4USA
 | | Aldehyde Oxidoreductase from Desulfovibrio gigas (MOP), soaked with trans-cinnamaldehyde | | Descriptor: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V), ALDEHYDE OXIDOREDUCTASE, BICARBONATE ION, ... | | Authors: | Correia, H.D, Romao, M.J, Santos-Silva, T. | | Deposit date: | 2014-07-03 | | Release date: | 2014-10-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Aromatic Aldehydes at the Active Site of Aldehyde Oxidoreductase from Desulfovibrio Gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme-Product Interaction.
J.Biol.Inorg.Chem., 20, 2015
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3FAH
 | | Glycerol inhibited form of Aldehyde oxidoreductase from Desulfovibrio gigas | | Descriptor: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V), Aldehyde oxidoreductase, CHLORIDE ION, ... | | Authors: | Santos-Silva, T, Romao, M.J. | | Deposit date: | 2008-11-17 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Kinetic, structural, and EPR studies reveal that aldehyde oxidoreductase from Desulfovibrio gigas does not need a sulfido ligand for catalysis and give evidence for a direct Mo-C interaction in a biological system.
J.Am.Chem.Soc., 131, 2009
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3FC4
 | | Ethylene glycol inhibited form of Aldehyde oxidoreductase from Desulfovibrio gigas | | Descriptor: | (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V), 1,2-ETHANEDIOL, Aldehyde oxidoreductase, ... | | Authors: | Santos-Silva, T, Romao, M.J. | | Deposit date: | 2008-11-21 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Kinetic, structural, and EPR studies reveal that aldehyde oxidoreductase from Desulfovibrio gigas does not need a sulfido ligand for catalysis and give evidence for a direct Mo-C interaction in a biological system.
J.Am.Chem.Soc., 131, 2009
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8BTM
 | | Structural and functional studies of geldanamycin amide synthase ShGdmF | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GdmF | | Authors: | Ewert, W, Zeilinger, C, Kirschning, A, Preller, M. | | Deposit date: | 2022-11-29 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural and functional studies of geldanamycin amide synthase ShGdmF
To Be Published
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3U8T
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-Cys | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-04-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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6Q7J
 | | GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6QE8
 | | Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe | | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase A, ... | | Authors: | Wu, L, Rowland, R.J, Davies, G.J. | | Deposit date: | 2019-01-07 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6Q7I
 | | GH3 exo-beta-xylosidase (XlnD) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-13 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6Q8N
 | | GH10 endo-xylanase in complex with xylobiose epoxide inhibitor | | Descriptor: | (1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-15 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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6Q8M
 | | GH10 endo-xylanase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-xylanase, ... | | Authors: | Davies, G.J, Rowland, R.J, Wu, L, Moroz, O, Blagova, E. | | Deposit date: | 2018-12-15 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
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3U8O
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-D-Thr | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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3U69
 | | Unliganded wild-type human thrombin | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Barbosa Pereira, P.J. | | Deposit date: | 2011-10-12 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Rational design and characterization of d-phe-pro-d-arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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3U8R
 | | Human thrombin complexed with D-Phe-Pro-D-Arg-Ile | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Figueiredo, A.C, Clement, C.C, Philipp, M, Pereira, P.J.B. | | Deposit date: | 2011-10-17 | | Release date: | 2012-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Rational design and characterization of D-Phe-Pro-D-Arg-derived direct thrombin inhibitors.
Plos One, 7, 2012
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