6DXK
| Glucocorticoid Receptor in complex with Compound 11 | Descriptor: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor | Authors: | Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S. | Deposit date: | 2018-06-29 | Release date: | 2018-10-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101). J. Med. Chem., 61, 2018
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6DL2
| BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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4X5Y
| Menin in complex with MI-503 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, ... | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2014-12-06 | Release date: | 2015-04-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo. Cancer Cell, 27, 2015
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4X5Z
| menin in complex with MI-136 | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | Authors: | Pollock, J, Borkin, D, Cierpicki, T, Grembecka, J. | Deposit date: | 2014-12-06 | Release date: | 2015-04-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Pharmacologic Inhibition of the Menin-MLL Interaction Blocks Progression of MLL Leukemia In Vivo. Cancer Cell, 27, 2015
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4XUZ
| Structure of CTX-M-15 bound to RPX-7009 at 1.5 A | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | Authors: | Clifton, M.C, Gardberg, A. | Deposit date: | 2015-01-26 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases. J.Med.Chem., 58, 2015
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4XUX
| Structure of ampC bound to RPX-7009 at 1.75 A | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Beta-lactamase, ... | Authors: | Clifton, M.C, Abendroth, J. | Deposit date: | 2015-01-26 | Release date: | 2015-04-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Cyclic Boronic Acid beta-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases. J.Med.Chem., 58, 2015
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4WT2
| Co-crystal Structure of MDM2 in Complex with AM-7209 | Descriptor: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-10-30 | Release date: | 2014-12-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction. J.Med.Chem., 57, 2014
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3KNE
| Carbonic Anhydrase II H64C mutant in complex with an in situ formed triazole | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide, ... | Authors: | Schulze-Wischeler, J, Heine, A, Klebe, G. | Deposit date: | 2009-11-12 | Release date: | 2011-05-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Stereo- and Regioselective Azide/Alkyne Cycloadditions in Carbonic Anhydrase II via Tethering, Monitored by Crystallography and Mass Spectrometry. Chemistry, 17, 2011
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7MBO
| FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | Authors: | Sheriff, S. | Deposit date: | 2021-04-01 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.924 Å) | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy. J.Med.Chem., 65, 2022
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6DUM
| ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2018-06-21 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J.Med.Chem., 61, 2018
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6KZ6
| Crystal structure of ASFV dUTPase | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, E165R, MAGNESIUM ION | Authors: | Guo, Y, Chen, C, Li, G.B, Cao, L, Wang, C.W. | Deposit date: | 2019-09-23 | Release date: | 2019-11-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Structural Insight into African Swine Fever Virus dUTPase Reveals a Novel Folding Pattern in the dUTPase Family. J.Virol., 94, 2020
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7JV8
| Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | Descriptor: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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7JV9
| Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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7T78
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7T79
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1N4L
| A DNA analogue of the polypurine tract of HIV-1 | Descriptor: | 5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*AP*AP*AP*AP*AP*G)-3', 5'-D(*CP*TP*TP*TP*TP*TP*AP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3', Reverse Transcriptase | Authors: | Cote, M.L, Pflomm, M, Georgiadis, M.M. | Deposit date: | 2002-10-31 | Release date: | 2003-06-24 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Staying Straight with A-tracts: A DNA Analog of the HIV-1 Polypurine Tract J.Mol.Biol., 330, 2003
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4ZA0
| Structure of Human Enolase 2 in complex with Phosphonoacetohydroxamate | Descriptor: | Gamma-enolase, MAGNESIUM ION, PHOSPHONOACETOHYDROXAMIC ACID | Authors: | Leonard, P.G, Maxwell, D, Czako, B, Muller, F.L. | Deposit date: | 2015-04-13 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | SF2312 is a natural phosphonate inhibitor of enolase. Nat.Chem.Biol., 12, 2016
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4ZCW
| Structure of Human Enolase 2 in complex with SF2312 | Descriptor: | Gamma-enolase, MAGNESIUM ION, [(3S,5S)-1,5-dihydroxy-2-oxopyrrolidin-3-yl]phosphonic acid | Authors: | Leonard, P.G, Maxwell, D, Czako, B, Muller, F.L. | Deposit date: | 2015-04-16 | Release date: | 2016-07-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | SF2312 is a natural phosphonate inhibitor of enolase. Nat.Chem.Biol., 12, 2016
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5TD9
| Structure of Human Enolase 2 | Descriptor: | CHLORIDE ION, Gamma-enolase, MAGNESIUM ION | Authors: | Leonard, P.G, Muller, F.L. | Deposit date: | 2016-09-19 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.318 Å) | Cite: | Pomhex, a cell-permeable Enolase inhibitor for Collateral Lethality targeting of ENO1-deleted Glioblastoma To Be Published
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1GCU
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6UD2
| co-crystal structure of compound 1 bound to human Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-18 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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6UDI
| X-ray co-crystal structure of compound 20 with Mcl-1 | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Huang, X, Whittington, D. | Deposit date: | 2019-09-19 | Release date: | 2019-12-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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7TVB
| Stat5A Core in Complex with AK305 | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, Signal transducer and activator of transcription 5A | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-02-04 | Release date: | 2023-02-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.653 Å) | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo. Nat.Chem.Biol., 19, 2023
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7TVA
| Stat5a Core in complex with AK2292 | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-02-04 | Release date: | 2023-02-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.835 Å) | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo. Nat.Chem.Biol., 19, 2023
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7UC7
| Stat5a Core in complex with Compound 17 | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide, Signal transducer and activator of transcription 5A | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2022-03-16 | Release date: | 2023-02-15 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.102 Å) | Cite: | Discovery of a Potent and Selective STAT5 PROTAC Degrader with Strong Antitumor Activity In Vivo in Acute Myeloid Leukemia. J.Med.Chem., 66, 2023
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