8VG8
 
 | | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC | | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFW
 | | Crystal Structure of V113N D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFN
 | | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 310K | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VG5
 | | Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC | | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VG7
 | | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VDY
 | | Crystal Structure of Delta 114-117 D-Dopachrome Tautomerase (D-DT) | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-18 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFL
 | | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 290K | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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1QXL
 | | Crystal structure of Adenosine deaminase complexed with FR235380 | | Descriptor: | 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-09-08 | | Release date: | 2004-09-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
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7K6M
 | | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | | Descriptor: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | | Deposit date: | 2020-09-21 | | Release date: | 2021-01-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.413 Å) | | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
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1KQ0
 | | Human methionine aminopeptidase type II in complex with D-methionine | | Descriptor: | D-METHIONINE, Methionine aminopeptidase 2, TERTIARY-BUTYL ALCOHOL, ... | | Authors: | Nonato, M.C, Widom, J, Clardy, J. | | Deposit date: | 2002-01-03 | | Release date: | 2003-12-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human methionine aminopeptidase type 2 in complex with L- and D-methionine
Bioorg.Med.Chem.Lett., 16, 2006
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1MMJ
 | | Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 | | Descriptor: | 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID, CALCIUM ION, SULFATE ION, ... | | Authors: | Kinoshita, T. | | Deposit date: | 2002-09-04 | | Release date: | 2002-12-23 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | True interaction mode of porcine pancreatic elastase with FR136706, a
potent peptidyl inhibitor
Bioorg.Med.Chem.Lett., 13, 2003
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2X7O
 | | Crystal structure of TGFbRI complexed with an indolinone inhibitor | | Descriptor: | (3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-6-CARBOXAMIDE, TGF-BETA RECEPTOR TYPE I | | Authors: | Roth, G.J, Heckel, A, Brandl, T, Grauert, M, Hoerer, S, Kley, J.T, Schnapp, G, Baum, P, Mennerich, D, Schnapp, A, Park, J.E. | | Deposit date: | 2010-03-03 | | Release date: | 2010-10-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Design, Synthesis and Evaluation of Indolinones as Inhibitors of the Transforming Growth Factor Beta Receptor I (Tgfbri)
J.Med.Chem., 53, 2010
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7JUJ
 | | Cruzain bound to Gallinamide inhibitor | | Descriptor: | Cruzipain, POTASSIUM ION, gallinamide A, ... | | Authors: | Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2020-08-19 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
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7KHS
 | | OgOGA IN COMPLEX WITH LIGAND 55 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2020-10-21 | | Release date: | 2020-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
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5I2R
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C2(=NN(c1cccc(c1)OC(F)(F)F)C=CC2=O)c3ccnn3c4ccccc4, micromolar IC50=0.019462 | | Descriptor: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Koerner, M, Rudolph, M.G. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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7VBT
 | | Crystal structure of RIOK2 in complex with CQ211 | | Descriptor: | 8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one, Serine/threonine-protein kinase RIO2 | | Authors: | Zhu, C, Zhang, Z.M. | | Deposit date: | 2021-09-01 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.54001474 Å) | | Cite: | Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro- 4H -[1,2,3]triazolo[4,5- c ]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor.
J.Med.Chem., 65, 2022
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7VLN
 | | NSD2-PWWP1 domain bound with an imidazol-5-yl benzonitrile compound | | Descriptor: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile, Histone-lysine N-methyltransferase NSD2 | | Authors: | Cao, D.Y, Li, Y.L, Li, J, Xiong, B. | | Deposit date: | 2021-10-05 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors.
J.Med.Chem., 65, 2022
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7T7L
 | | Structure of human G9a SET-domain (EHMT2) in complex with covalent inhibitor (Compound 1) | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide, N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide, ... | | Authors: | Park, K.-S, Kumar, P. | | Deposit date: | 2021-12-15 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of the First-in-Class G9a/GLP Covalent Inhibitors.
J.Med.Chem., 65, 2022
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5EDR
 | | EGFR kinase (T790M/L858R) with inhibitor compound 27: ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | | Descriptor: | Epidermal growth factor receptor, ~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
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5EGU
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | | Deposit date: | 2015-10-27 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5EIS
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-30 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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5I7Y
 | | BRD9 in complex with Cpd4 ((E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide) | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | | Authors: | Murray, J.M. | | Deposit date: | 2016-02-18 | | Release date: | 2016-10-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4514 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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5F5C
 | | Crystal Structure of human JMJD2D complexed with KDOPP7 | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 4D, ... | | Authors: | Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-04 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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7T0D
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2k | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T0E
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2b | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.223 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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