7NRY
 
 | | Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj | | Descriptor: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, CHLORIDE ION, MALONIC ACID, ... | | Authors: | Croll, T.I, Read, R.J. | | Deposit date: | 2021-03-04 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding.
Acta Crystallogr D Struct Biol, 77, 2021
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7NRZ
 | | Crystal structure of malate dehydrogenase from Trypanosoma cruzi | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sonani, R.R, Kurpiewska, K, Lewinski, K, Dubin, G. | | Deposit date: | 2021-03-04 | | Release date: | 2022-02-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Distinct sequence and structural feature of trypanosoma malate dehydrogenase.
Biochem.Biophys.Res.Commun., 557, 2021
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7LXL
 | | Crystal structure of human CYP3A4 bound to the testosterone dimer | | Descriptor: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2021-03-04 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4.
Eur.J.Med.Chem., 220, 2021
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7LXB
 | | HeLa-tubulin in complex with cryptophycin 52 | | Descriptor: | Cryptophycin 52, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Eren, E. | | Deposit date: | 2021-03-03 | | Release date: | 2021-09-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action.
J.Biol.Chem., 297, 2021
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7E99
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 13% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E97
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 58% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E98
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 21% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E96
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 69% oxygen saturation | | Descriptor: | CALCIUM ION, Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E90
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7NR9
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NRB
 | | Re-refinement of MK3-inhibitor complex | | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | Authors: | Croll, T.I, Read, R.J. | | Deposit date: | 2021-03-03 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adaptive Cartesian and torsional restraints for interactive model rebuilding.
Acta Crystallogr D Struct Biol, 77, 2021
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7NQZ
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1827898537 | | Descriptor: | (3S)-N-benzylpyrrolidin-3-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQR
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z287256168 | | Descriptor: | (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, AMP PHOSPHORAMIDATE, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQU
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z396380540 | | Descriptor: | AMP PHOSPHORAMIDATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQS
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1203107138 | | Descriptor: | 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, AMP PHOSPHORAMIDATE, GLYCEROL, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQQ
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7NQW
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.775 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7E8T
 | | Monomer of Ypt32-TRAPPII | | Descriptor: | GTP-binding protein YPT32/YPT11, TRAPP-associated protein TCA17, Trafficking protein particle complex II-specific subunit 120, ... | | Authors: | Mi, C.C, Sui, S.F. | | Deposit date: | 2021-03-02 | | Release date: | 2022-02-09 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural basis for assembly of TRAPPII complex and specific activation of GTPase Ypt31/32.
Sci Adv, 8, 2022
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7NR3
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NQM
 | | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | | Authors: | Selvam, I.R. | | Deposit date: | 2021-03-01 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
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7NQO
 | | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | | Authors: | Selvam, I.R. | | Deposit date: | 2021-03-01 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
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7NQN
 | | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | | Authors: | Selvam, I.R. | | Deposit date: | 2021-03-01 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
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7NQB
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