7AU5
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![BU of 7au5 by Molmil](/molmil-images/mine/7au5) | Tubulin-noscapine-analogue-14e complex | Descriptor: | (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yong, C, Devine, S.M, Abel, A.-C, Muthiah, D, Gao, X, Callaghan, R, Capuano, B, Steinmetz, M.O, Prota, A.E, Scammels, P.J. | Deposit date: | 2020-11-02 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure. Chemmedchem, 16, 2021
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5UEN
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![BU of 5uen by Molmil](/molmil-images/mine/5uen) | Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the covalent antagonist DU172 at 3.2A resolution | Descriptor: | 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride, Adenosine receptor A1,Soluble cytochrome b562,Adenosine receptor A1, OLEIC ACID | Authors: | Glukhova, A, Thal, D.M, Nguyen, A.T, Vecchio, E.A, Jorg, M, Scammells, P.J, May, L.T, Sexton, P.M, Christopoulos, A. | Deposit date: | 2017-01-03 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structure of the Adenosine A1 Receptor Reveals the Basis for Subtype Selectivity. Cell, 168, 2017
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7RIE
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![BU of 7rie by Molmil](/molmil-images/mine/7rie) | Plasmodium falciparum M17 in complex with inhibitor MIPS2571 | Descriptor: | CARBONATE ION, M17 leucyl aminopeptidase, N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide, ... | Authors: | Webb, C.T, McGowan, S. | Deposit date: | 2021-07-19 | Release date: | 2022-09-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Genetic and chemical validation of Plasmodium falciparum aminopeptidase Pf A-M17 as a drug target in the hemoglobin digestion pathway. Elife, 11, 2022
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8SVL
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![BU of 8svl by Molmil](/molmil-images/mine/8svl) | |
8SVM
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![BU of 8svm by Molmil](/molmil-images/mine/8svm) | Plasmodium falciparum M17 aminopeptidase bound to MMV1557817 | Descriptor: | CARBONATE ION, Leucine aminopeptidase, N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide, ... | Authors: | McGowan, S, Drinkwater, N. | Deposit date: | 2023-05-17 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Characterisation of a novel antimalarial agent targeting haemaglobin digestion that shows cross-species reactivity and excellent in vivo properties. Mbio, 2024
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8SLO
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![BU of 8slo by Molmil](/molmil-images/mine/8slo) | Plasmodium falciparum M1 aminopeptidase bound to selective inhibitor MIPS2673 | Descriptor: | 2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide, GLYCEROL, M1 family aminopeptidase, ... | Authors: | McGowan, S.M, Drinkwater, N. | Deposit date: | 2023-04-24 | Release date: | 2024-04-03 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Chemoproteomics validates selective targeting of Plasmodium M1 alanyl aminopeptidase as an antimalarial strategy. Elife, 13, 2024
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8SW9
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![BU of 8sw9 by Molmil](/molmil-images/mine/8sw9) | Plasmodium falciparum M17 (A460S) mutant | Descriptor: | CARBONATE ION, Leucine aminopeptidase, PENTAETHYLENE GLYCOL, ... | Authors: | McGowan, S, Suraweera, C, Drinkwater, N. | Deposit date: | 2023-05-17 | Release date: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Characterisation of a novel antimalarial agent targeting haemaglobin digestion that shows cross-species reactivity and excellent in vivo properties. Mbio, 2024
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5JQK
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5JR6
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![BU of 5jr6 by Molmil](/molmil-images/mine/5jr6) | |
4K5P
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![BU of 4k5p by Molmil](/molmil-images/mine/4k5p) | |
4K5O
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![BU of 4k5o by Molmil](/molmil-images/mine/4k5o) | |
4K5N
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![BU of 4k5n by Molmil](/molmil-images/mine/4k5n) | |
4K5L
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![BU of 4k5l by Molmil](/molmil-images/mine/4k5l) | |
4K5M
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![BU of 4k5m by Molmil](/molmil-images/mine/4k5m) | |
4K3N
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![BU of 4k3n by Molmil](/molmil-images/mine/4k3n) | |
6N87
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![BU of 6n87 by Molmil](/molmil-images/mine/6n87) | Plasmodium falciparum FVO apical membrane antigen 1 (AMA1) bound to MTSL spin-labelled cyclised RON2 peptide | Descriptor: | Apical membrane antigen-1, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, backbone-cyclised peptide bcRON2hp | Authors: | McGowan, S, Drinkwater, N. | Deposit date: | 2018-11-28 | Release date: | 2019-01-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.588 Å) | Cite: | Identification of the Binding Site of Apical Membrane Antigen 1 (AMA1) Inhibitors Using a Paramagnetic Probe. ChemMedChem, 14, 2019
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6N7Q
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6WHD
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![BU of 6whd by Molmil](/molmil-images/mine/6whd) | Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid | Authors: | Wang, G, Heras, B. | Deposit date: | 2020-04-08 | Release date: | 2020-06-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
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8EX3
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![BU of 8ex3 by Molmil](/molmil-images/mine/8ex3) | Plasmodium falciparum M1 in complex with inhibitor 9aa | Descriptor: | GLYCEROL, M1 family aminopeptidase, MAGNESIUM ION, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-24 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EYD
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![BU of 8eyd by Molmil](/molmil-images/mine/8eyd) | Plasmodium falciparum M1 in complex with inhibitor 15ah | Descriptor: | GLYCEROL, M1 family aminopeptidase, N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-26 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EWZ
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![BU of 8ewz by Molmil](/molmil-images/mine/8ewz) | Plasmodium falciparum M1 in complex with inhibitor 9c | Descriptor: | (2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-24 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EYE
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![BU of 8eye by Molmil](/molmil-images/mine/8eye) | Plasmodium falciparum M1 in complex with inhibitor 9aj | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-26 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EYF
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![BU of 8eyf by Molmil](/molmil-images/mine/8eyf) | Plasmodium falciparum M1 in complex with inhibitor 15aa | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-26 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EZ4
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![BU of 8ez4 by Molmil](/molmil-images/mine/8ez4) | Plasmodium falciparum M17 in complex with inhibitor 9aa | Descriptor: | CARBONATE ION, M17 leucyl aminopeptidase, N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-31 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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8EZ2
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![BU of 8ez2 by Molmil](/molmil-images/mine/8ez2) | Plasmodium falciparum M1 in complex with inhibitor 15ag | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... | Authors: | Calic, P.P.S, McGowan, S, Webb, C.T. | Deposit date: | 2022-10-31 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation. Eur.J.Med.Chem., 248, 2022
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