7XQ6
 
 | | The complex structure of mutant Mpro with inhibitor | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | | Deposit date: | 2022-05-06 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
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8HKW
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8HMS
 | | Crystal Structure of PKM2 mutant C474S | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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5JS5
 | | Nitric oxide complex of the L16F mutant of cytochrome c prime from Alcaligenes xylosoxidans | | Descriptor: | ASCORBIC ACID, Cytochrome c', HEME C, ... | | Authors: | Kekilli, D, Strange, R.W, Hough, M.A. | | Deposit date: | 2016-05-07 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Engineering proximal vs. distal heme-NO coordination via dinitrosyl dynamics: implications for NO sensor design.
Chem Sci, 8, 2017
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8HMQ
 | | Crystal Structure of PKM2 mutant P403A | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7X3O
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07054 | | Descriptor: | (2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | | Deposit date: | 2022-03-01 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07054
To Be Published
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8HMR
 | | Crystal Structure of PKM2 mutant L144P | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7XN1
 | | Crystal structure of human acetylcholinesterase in complex with tacrine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Acetylcholinesterase, ... | | Authors: | Dileep, K.V, Ihara, K, Mishima-Tsumagari, C, Kukimoto-Niino, M, Yonemochi, M, Hanada, K, Shirouzu, M, Zhang, K.Y.J. | | Deposit date: | 2022-04-27 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery
Int.J.Biol.Macromol., 210, 2022
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5JP2
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8HMU
 | | Crystal Structure of PKM2 mutant R516C | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7X3L
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07044 | | Descriptor: | (2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | | Deposit date: | 2022-03-01 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
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5JUH
 | | Crystal structure of C-terminal domain (RV) of MpAFP | | Descriptor: | Antifreeze protein, CALCIUM ION | | Authors: | Guo, S. | | Deposit date: | 2016-05-10 | | Release date: | 2017-07-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of a 1.5-MDa adhesin that binds its Antarctic bacterium to diatoms and ice.
Sci Adv, 3, 2017
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5JQG
 | | An apo tubulin-RB-TTL complex structure used for side-by-side comparison | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wang, Y.X, Naismith, J.H, Zhu, X. | | Deposit date: | 2016-05-04 | | Release date: | 2016-05-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Pironetin reacts covalently with cysteine-316 of alpha-tubulin to destabilize microtubule
Nat Commun, 7, 2016
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8HAW
 | | An auto-activation mechanism of plant non-specific phospholipase C | | Descriptor: | CALCIUM ION, GLYCEROL, Non-specific phospholipase C4, ... | | Authors: | Zhao, F, Fan, R.Y, Guan, Z.Y, Guo, L, Yin, P. | | Deposit date: | 2022-10-26 | | Release date: | 2023-01-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights into the mechanism of phospholipid hydrolysis by plant non-specific phospholipase C.
Nat Commun, 14, 2023
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8HDU
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5JRT
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5JV4
 | | Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis with F420 bound | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, COENZYME F420, ... | | Authors: | Lee, B.M, Carr, P.D, Jackson, C.J. | | Deposit date: | 2016-05-10 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of F420 binding protein, MSMEG_6526, from Mycobacterium smegmatis with F420 bound
To Be Published
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8HUB
 | | AMP deaminase 2 in complex with an inhibitor | | Descriptor: | 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide, AMP deaminase 2, ZINC ION | | Authors: | Adachi, T, Doi, S. | | Deposit date: | 2022-12-23 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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8HDV
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5JXE
 | | Human PD-1 ectodomain complexed with Pembrolizumab Fab | | Descriptor: | Pembrolizumab Fab heavy chain, Pembrolizumab Fab light chain, Programmed cell death protein 1 | | Authors: | Na, Z, Bharath, S.R, Song, H. | | Deposit date: | 2016-05-13 | | Release date: | 2016-08-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for blocking PD-1-mediated immune suppression by therapeutic antibody pembrolizumab.
Cell Res., 27, 2017
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7X3M
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045 | | Descriptor: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | | Deposit date: | 2022-03-01 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
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5JYI
 | | Trypsin bound with succinic acid at 1.9A | | Descriptor: | CALCIUM ION, Cationic trypsin, SODIUM ION, ... | | Authors: | Manohar, R, Kutumbarao, N.H.V, KarthiK, L, Malathy, P, Velmurugan, D, Gunasekaran, K. | | Deposit date: | 2016-05-14 | | Release date: | 2016-07-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.914 Å) | | Cite: | Trypsin bound with succinic acid at 1.9A
To Be Published
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8HU6
 | | AMP deaminase 2 in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, AMP deaminase 2, SULFATE ION, ... | | Authors: | Adachi, T, Doi, S. | | Deposit date: | 2022-12-22 | | Release date: | 2023-01-18 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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8H99
 | | Crystal structure of E. coli ThrS catalytic domain mutant | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, IMIDAZOLE, MAGNESIUM ION, ... | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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5JZB
 | | Crystal structure of HsaD bound to 3,5-dichlorobenzene sulphonamide | | Descriptor: | 3,5-dichlorobenzene-1-sulfonamide, 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, PHOSPHATE ION | | Authors: | Ryan, A, Polycarpou, E, Lack, N.A, Evangelopoulos, D, Sieg, C, Halman, A, Bhakta, S, Sinclair, A, Eleftheriadou, O, McHugh, T.D, Keany, S, Lowe, E, Ballet, R, Abihammad, A, Ciulli, A, Sim, E. | | Deposit date: | 2016-05-16 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.
Br. J. Pharmacol., 174, 2017
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