5C69
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4Q3S
| Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABHPE | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | Deposit date: | 2014-04-12 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis. Biochemistry, 53, 2014
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5C14
| Crystal structure of PECAM-1 D1D2 domain | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ... | Authors: | Zhou, D, Paddock, C, Newman, P, Zhu, J. | Deposit date: | 2015-06-12 | Release date: | 2016-01-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural basis for PECAM-1 homophilic binding. Blood, 127, 2016
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4Q3T
| Crystal structure of Schistosoma mansoni arginase in complex with inhibitor NOHA | Descriptor: | Arginase, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | Deposit date: | 2014-04-12 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.142 Å) | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis. Biochemistry, 53, 2014
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4Q42
| Crystal structure of Schistosoma mansoni arginase in complex with L-ornithine | Descriptor: | Arginase, GLYCEROL, L-ornithine, ... | Authors: | Hai, Y, Edwards, J.E, Van Zandt, M.C, Hoffmann, K.F, Christianson, D.W. | Deposit date: | 2014-04-12 | Release date: | 2014-07-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Crystal Structure of Schistosoma mansoni Arginase, a Potential Drug Target for the Treatment of Schistosomiasis. Biochemistry, 53, 2014
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8E80
| Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8E81
| Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8EGI
| X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.K. | Deposit date: | 2022-09-12 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Aromatic Aldehydes as Drug Candidates for the Treatment of Sickle Cell Disease. Molecules, 27, 2022
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2PAH
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5DH5
| PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine | Descriptor: | MAGNESIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine, ZINC ION, ... | Authors: | Yan, Y. | Deposit date: | 2015-08-29 | Release date: | 2016-01-27 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia. Bioorg.Med.Chem.Lett., 26, 2016
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8ERA
| RMC-5552 in complex with mTORC1 and FKBP12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1-[6-{[(3M)-4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-3,4-dihydroisoquinolin-2(1H)-yl]-3-hydroxypropan-1-one, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
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7OH1
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7OH0
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5DH4
| PDE10 complexed with 5-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, ... | Authors: | Yan, Y. | Deposit date: | 2015-08-29 | Release date: | 2016-01-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia. Bioorg.Med.Chem.Lett., 26, 2016
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2PB7
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8ER6
| FKBP12-FRB in Complex with Compound 11 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
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2PEV
| Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | Deposit date: | 2007-04-03 | Release date: | 2007-04-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase. Proteins, 80, 2012
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8ER7
| FKBP12-FRB in Complex with Compound 12 | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | Authors: | Tomlinson, A.C.A, Yano, J.K. | Deposit date: | 2022-10-11 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors. J.Med.Chem., 66, 2023
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2PFH
| Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is less than concentration of IDD594. | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | Deposit date: | 2007-04-05 | Release date: | 2007-04-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase. Proteins, 80, 2012
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8D74
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5E29
| Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | Descriptor: | 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate, 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID, CACODYLATE ION, ... | Authors: | Safo, M.K, Deshpande, T.M. | Deposit date: | 2015-09-30 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry. Biochemistry, 54, 2015
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2PWY
| Crystal Structure of a m1A58 tRNA methyltransferase | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, tRNA (adenine-N(1)-)-methyltransferase | Authors: | Barraud, P, Golinelli-Pimpaneau, B, Tisne, C. | Deposit date: | 2007-05-14 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of Thermus thermophilus tRNA m(1)A(58) Methyltransferase and Biophysical Characterization of Its Interaction with tRNA. J.Mol.Biol., 377, 2008
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2PF8
| Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is equal to concentration of IDD594. | Descriptor: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | Authors: | Petrova, T, Hazemann, I, Cousido, A, Mitschler, A, Ginell, S, Joachimiak, A, Podjarny, A. | Deposit date: | 2007-04-04 | Release date: | 2007-04-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.85 Å) | Cite: | Crystal packing modifies ligand binding affinity: The case of aldose reductase. Proteins, 80, 2012
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2R8J
| Structure of the Eukaryotic DNA Polymerase eta in complex with 1,2-d(GpG)-cisplatin containing DNA | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, Cisplatin, ... | Authors: | Carell, T, Alt, A, Lammens, K. | Deposit date: | 2007-09-11 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Bypass of DNA lesions generated during anticancer treatment with cisplatin by DNA polymerase eta Science, 318, 2007
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2R8K
| Structure of the Eukaryotic DNA Polymerase eta in complex with 1,2-d(GpG)-cisplatin containing DNA | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*DGP*DTP*DGP*DGP*DTP*DGP*DAP*DGP*DC)-3', 5'-D(P*DGP*DGP*DCP*DTP*DCP*DAP*DCP*DCP*DAP*DC)-3', ... | Authors: | Carell, T, Alt, A, Lammens, K. | Deposit date: | 2007-09-11 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Bypass of DNA lesions generated during anticancer treatment with cisplatin by DNA polymerase eta Science, 318, 2007
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