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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