8B5H
 
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
|
|
8B5I
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.604 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
|
|
8B5J
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
|
|
5KMN
 | |
5KMK
 | |
5KMO
 | | TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(2-pyridyl)urea | | Descriptor: | 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea, High affinity nerve growth factor receptor | | Authors: | Su, H.P. | | Deposit date: | 2016-06-27 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5KMI
 | |
5KMJ
 | | TrkA JM-kinase with {N}-(2-pyridylmethyl)-2-[2-(2-thienyl)indol-1-yl]acetamide | | Descriptor: | High affinity nerve growth factor receptor, ~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide | | Authors: | Su, H.P. | | Deposit date: | 2016-06-27 | | Release date: | 2016-12-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5KMM
 | | TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea | | Descriptor: | 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea, High affinity nerve growth factor receptor | | Authors: | Su, H.P. | | Deposit date: | 2016-06-27 | | Release date: | 2016-12-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
6Z68
 | | A novel metagenomic alpha/beta-fold esterase | | Descriptor: | Acetyl esterase/lipase, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Bollinger, A, Thies, S, Hoeppner, A, Kobus, S, Jaeger, K.-E, Smits, S.H.J. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal structures of a novel family IV esterase in free and substrate-bound form.
Febs J., 288, 2021
|
|
6EBE
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-06 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6EEH
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-14 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-15 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6EDA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-09 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6ECZ
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6S4A
 | | Structure of human MTHFD2 in complex with TH9028 | | Descriptor: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
|
|
6S4F
 | | Structure of human MTHFD2 in complex with TH9619 | | Descriptor: | (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid, ADENOSINE-5'-DIPHOSPHATE, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | | Authors: | Scaletti, E.R, Gustafsson, R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
|
|
6S4E
 | | Structure of human MTHFD2 in complex with TH7299 | | Descriptor: | (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | | Authors: | Gustafsson, R, Scaletti, E.R, Bonagas, N, Gustafsson, N.M, Henriksson, M, Abdurakhmanov, E, Andersson, Y, Bengtsson, C, Borhade, S, Desroses, M, Farnegardh, K, Garg, N, Gokturk, C, Haraldsson, M, Iliev, P, Jarvius, M, Jemth, A.S, Kalderen, C, Karsten, S, Klingegard, F, Koolmeister, T, Martens, U, Llona-Minguez, S, Loseva, O, Marttila, P, Michel, M, Moulson, R, Nordstrom, H, Paulin, C, Pham, T, Pudelko, L, Rasti, A, Roos, A.K, Sarno, A, Sandberg, L, Scobie, M, Sjoberg, B, Svensson, R, Unterlass, J.E, Vallin, K, Vo, D, Wiita, E, Warpman-Berglund, U, Homan, E.J, Helleday, T, Stenmark, P. | | Deposit date: | 2019-06-27 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pharmacological targeting of MTHFD2 suppresses acute myeloid leukemia by inducing thymidine depletion and replication stress.
Nat Cancer, 3, 2022
|
|
7PU6
 | |
6Z69
 | | A novel metagenomic alpha/beta-fold esterase | | Descriptor: | 7-hydroxy-4-methyl-2H-chromen-2-one, Acetyl esterase/lipase, MAGNESIUM ION, ... | | Authors: | Bollinger, A, Thies, S, Hoeppner, A, Kobus, S, Jaeger, K.-E, Smits, S.H.J. | | Deposit date: | 2020-05-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystal structures of a novel family IV esterase in free and substrate-bound form.
Febs J., 288, 2021
|
|
5LV0
 | | Structure of Human Neurolysin (E475Q) in complex with amyloid-beta 35-40 peptide product | | Descriptor: | CHLORIDE ION, GLY-VAL-VAL amyloid 35-40 fragment, Neurolysin, ... | | Authors: | Masuyer, G, Berntsson, R.P.-A, Teixeira, P.F, Kmiec, B, Glaser, E, Stenmark, P. | | Deposit date: | 2016-09-12 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional analysis of Neurolysin, a new component of the mitochondrial peptidolytic network
To Be Published
|
|
6EEA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
|
|
6CJJ
 | | Candida albicans Hsp90 nucleotide binding domain in complex with ADP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Heat shock protein 90 homolog, ... | | Authors: | Hutchinson, A, Loppnau, P, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, STRUCTURAL GENOMICS CONSORTIUM, S.G.C, Pizarro, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
|
|
6CJP
 | | Candida albicans Hsp90 nucleotide binding domain in complex with radicicol | | Descriptor: | (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one, Heat shock protein 90 homolog | | Authors: | Nation, C, Pizarro, J.C. | | Deposit date: | 2018-02-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for species-selective targeting of Hsp90 in a pathogenic fungus.
Nat Commun, 10, 2019
|
|
6CJL
 | |
