8P9W
 
 | | vitamin D receptor complex with Xe4MeCF3 analog | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Belorusova, A.Y, Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistance in prostate cancer.
Br.J.Pharmacol., 181, 2024
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6X3B
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6ZBX
 | | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
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8PXN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | Descriptor: | (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2023-07-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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6P5P
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | Descriptor: | 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | Authors: | Hoffman, I.D, Skene, R.J. | | Deposit date: | 2019-05-30 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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7S3U
 | | Crystal structure of an N-acetyltransferase from Helicobacter pullorum in the presence of Coenzyme A and dTDP-3-amino-3,6-dideoxy-D-glucose | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, N-acetyltransferase, ... | | Authors: | Griffiths, W.A, Spencer, K.D, Thoden, J.B, Holden, H.M. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Biochemical investigation of an N-acetyltransferase from Helicobacter pullorum.
Protein Sci., 30, 2021
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7S43
 | | Crystal structure of an N-acetyltransferase, C80T mutant, from Helicobacter pullorum in the presence of Coenzyme A and dTDP-3-amino-3,6-dideoxy-D-glucose | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, N-acetyltransferase, ... | | Authors: | Griffiths, W.A, Spencer, K.D, Thoden, J.B, Holden, H.M. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biochemical investigation of an N-acetyltransferase from Helicobacter pullorum.
Protein Sci., 30, 2021
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7S3W
 | | Crystal structure of an N-acetyltransferase from Helicobacter pullorum in the presence of Coenzyme A and dTDP-3-amino-3,6-dideoxy-D-galactose | | Descriptor: | (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate, 1,2-ETHANEDIOL, N-acetyltransferase, ... | | Authors: | Griffiths, W.A, Spencer, K.D, Thoden, J.B, Holden, H.M. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Biochemical investigation of an N-acetyltransferase from Helicobacter pullorum.
Protein Sci., 30, 2021
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7S44
 | | Crystal structure of an N-acetyltransferase, C80T mutant, from Helicobacter pullorum in the presence of Coenzyme A and dTDP-3-amino-3,6-dideoxy-D-galactose | | Descriptor: | (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate, 1,2-ETHANEDIOL, N-acetyltransferase, ... | | Authors: | Griffiths, W.A, Spencer, K.D, Thoden, J.B, Holden, H.M. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Biochemical investigation of an N-acetyltransferase from Helicobacter pullorum.
Protein Sci., 30, 2021
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8DG6
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5KLU
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8F9Z
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-14204, an HIV-1 gp120 antagonist | | Descriptor: | (5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kwon, Y.D, Kwong, P.D. | | Deposit date: | 2022-11-25 | | Release date: | 2023-01-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Antiviral Activity and Crystal Structures of HIV-1 gp120 Antagonists.
Int J Mol Sci, 23, 2022
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6YVE
 | | Glycogen phosphorylase b in complex with pelargonidin 3-O-beta-D-glucoside | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Drakou, C.E, Gardeli, C, Tsialtas, I, Alexopoulos, S, Mallouchos, A, Koulas, S, Tsagkarakou, A, Asimakopoulos, D, Leonidas, D.D, Psarra, A.M, Skamnaki, V.T. | | Deposit date: | 2020-04-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
J.Agric.Food Chem., 68, 2020
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6OI9
 | | Crystal Structure of E. coli Biotin Carboxylase Complexed with 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine, Biotin carboxylase | | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
J.Med.Chem., 62, 2019
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5J9F
 | | Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Wong, J, Deis, S.M, Dann III, C.E. | | Deposit date: | 2016-04-09 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
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8QNZ
 | | Crystal Structure of a Class D Carbapenemase Complexed with Hydrolyzed Imipenem | | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1-BUTANOL, BROMIDE ION, ... | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2023-09-27 | | Release date: | 2023-11-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity.
Acs Cent.Sci., 9, 2023
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1DGL
 | | LECTIN FROM DIOCLEA GRANDIFLORA COMPLEXED TO TRIMANNOSIDE | | Descriptor: | CALCIUM ION, LECTIN, MANGANESE (II) ION, ... | | Authors: | Rozwarski, D.A, Swami, B.M, Brewer, C.F, Sacchettini, J.C. | | Deposit date: | 1998-02-10 | | Release date: | 1999-06-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the lectin from Dioclea grandiflora complexed with core trimannoside of asparagine-linked carbohydrates.
J.Biol.Chem., 273, 1998
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6OI8
 | | Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with 7-((1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-chloro-6-(pyridin-3-yl)phenyl)pyrido[2,3-d]pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine, Biotin carboxylase | | Authors: | Andrews, L.D, Kane, T.R, Dozzo, P, Haglund, C.M, Hilderbrandt, D.J, Linsell, M.S, Machajewski, T, McEnroe, G, Serio, A.W, Wlasichuk, K.B, Neau, D.B, Pakhomova, S, Waldrop, G.L, Sharp, M, Pogliano, J, Cirz, R, Cohen, F. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
J.Med.Chem., 62, 2019
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6OTU
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7RT5
 | | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT3
 | | Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT1
 | | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT2
 | | Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT4
 | | KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | | Descriptor: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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6W4Z
 | | Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Galectin-8, ... | | Authors: | Patel, B, Kishor, C, Blanchard, H. | | Deposit date: | 2020-03-12 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists.
J.Med.Chem., 63, 2020
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