8FDK
| Phenylhydroxylamine in Reaction with Human Hemoglobin | Descriptor: | GLYCEROL, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Powell, S.M, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2022-12-03 | Release date: | 2023-07-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structural investigations of heme protein derivatives resulting from reactions of aryl- and alkylhydroxylamines with human hemoglobin. J.Inorg.Biochem., 246, 2023
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7PJQ
| Crystal structure of YTHDC1 with compound T96 | Descriptor: | DI(HYDROXYETHYL)ETHER, SULFATE ION, YTH domain-containing protein 1, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-08-24 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep, 5, 2022
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7PJA
| Crystal structure of YTHDC1 with compound PSI_DC1_002 | Descriptor: | 6-methyl-3H-pyridin-2-one, GLYCEROL, SULFATE ION, ... | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | Deposit date: | 2021-08-23 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-based design of ligands of the m6A-RNA reader YTHDC1 Eur J Med Chem Rep, 5, 2022
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7PJ7
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1B3H
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3A7W
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3A88
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8CV0
| KS-AT domains of mycobacterial Pks13 with outward AT conformation | Descriptor: | Polyketide synthase PKS13, UNKNOWN LIGAND | Authors: | Kim, S.K, Dickinson, M.S, Finer-Moore, J.S, Rosenberg, O.S, Stroud, R.M. | Deposit date: | 2022-05-17 | Release date: | 2023-02-15 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structure and dynamics of the essential endogenous mycobacterial polyketide synthase Pks13. Nat.Struct.Mol.Biol., 30, 2023
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8CUZ
| KS-AT domains of mycobacterial Pks13 with inward AT conformation | Descriptor: | Polyketide synthase PKS13, UNKNOWN LIGAND | Authors: | Kim, S.K, Dickinson, M.S, Finer-Moore, J.S, Rosenberg, O.S, Stroud, R.M. | Deposit date: | 2022-05-17 | Release date: | 2023-02-15 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structure and dynamics of the essential endogenous mycobacterial polyketide synthase Pks13. Nat.Struct.Mol.Biol., 30, 2023
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7PYA
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-Hydroxyazetidine hydrochloride | Descriptor: | Cholinephosphate cytidylyltransferase, azetidin-3-ol | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-10-09 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published
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8CV1
| ACP1-KS-AT domains of mycobacterial Pks13 | Descriptor: | Polyketide synthase PKS13, UNKNOWN LIGAND | Authors: | Kim, S.K, Dickinson, M.S, Finer-Moore, J.S, Rosenberg, O.S, Stroud, R.M. | Deposit date: | 2022-05-17 | Release date: | 2023-02-15 | Last modified: | 2023-03-29 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structure and dynamics of the essential endogenous mycobacterial polyketide synthase Pks13. Nat.Struct.Mol.Biol., 30, 2023
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7PY9
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with (pyrrolidin-2-yl)methanol | Descriptor: | Cholinephosphate cytidylyltransferase, D-Prolinol | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-10-09 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published
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3A7V
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3A87
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7PYB
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Hydroxypyridine | Descriptor: | 1~{H}-pyridin-2-one, Cholinephosphate cytidylyltransferase, Guanidinium | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-10-09 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published
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5JPX
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7PYC
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine | Descriptor: | 2-AMINOPYRIDINE, Cholinephosphate cytidylyltransferase, Guanidinium | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-10-09 | Release date: | 2022-10-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published
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5QTW
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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8EYC
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5QTV
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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8CWR
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8CWT
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7Q9W
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-(aminomethyl)pyridin-2-amine | Descriptor: | 4-(aminomethyl)pyridin-2-amine, Cholinephosphate cytidylyltransferase, Guanidinium | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-11-15 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published
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7QA7
| Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with Cyclopropanemethylamine | Descriptor: | Cholinephosphate cytidylyltransferase, cyclopropylmethanamine | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | Deposit date: | 2021-11-16 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published
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