7WM7
 
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide, Threonine--tRNA ligase, ZINC ION | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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7WMF
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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7WMI
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Cai, Z, Chen, B, Yu, Y, Zhou, H. | | Deposit date: | 2022-01-14 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
J.Med.Chem., 65, 2022
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5SYD
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4NXS
 | | Crystal structure of human alpha-galactosidase A in complex with 1-deoxygalactonojirimycin-pFPhT | | Descriptor: | (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Johnson, J.L, Drury, J.E, Lieberman, R.L. | | Deposit date: | 2013-12-09 | | Release date: | 2014-06-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5493 Å) | | Cite: | Molecular Basis of 1-Deoxygalactonojirimycin Arylthiourea Binding to Human alpha-Galactosidase A: Pharmacological Chaperoning Efficacy on Fabry Disease Mutants.
Acs Chem.Biol., 9, 2014
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8H6T
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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8H6P
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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7YIV
 | | The Crystal Structure of Human Tissue Nonspecific Alkaline Phosphatase (ALPL) at Basic pH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alkaline phosphatase, ... | | Authors: | Cao, Y, Qin, A, Yu, Y.T, Yao, D.Q, Zhang, Q, Rao, B, Xia, Y, Lu, Y. | | Deposit date: | 2022-07-18 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | The structural pathology for hypophosphatasia caused by malfunctional tissue non-specific alkaline phosphatase.
Nat Commun, 14, 2023
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7YIW
 | | The Crystal Structure of Human Tissue Nonspecific Alkaline Phosphatase (ALPL) at Acidic pH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alkaline phosphatase, ... | | Authors: | Yu, Y.T, Yao, D.Q, Zhang, Q, Rao, B, Xia, Y, Lu, Y, Qin, A, Cao, Y. | | Deposit date: | 2022-07-18 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | The structural pathology for hypophosphatasia caused by malfunctional tissue non-specific alkaline phosphatase.
Nat Commun, 14, 2023
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7YIX
 | | The Cryo-EM Structure of Human Tissue Nonspecific Alkaline Phosphatase and Single-Chain Fragment Variable (ScFv) Complex. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alkaline phosphatase, ... | | Authors: | Yu, Y.T, Yao, D.Q, Zhang, Q, Rao, B, Xia, Y, Lu, Y, Qin, A, Ma, P.X, Cao, Y. | | Deposit date: | 2022-07-18 | | Release date: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | The structural pathology for hypophosphatasia caused by malfunctional tissue non-specific alkaline phosphatase.
Nat Commun, 14, 2023
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4B2M
 | | COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS | | Descriptor: | CHLORIDE ION, DODECIN, MAGNESIUM ION, ... | | Authors: | Staudt, H, Hoesl, M, Dreuw, A, Serdjukow, S, Oesterhelt, D, Budisa, N, Wachtveitl, J, Grininger, M. | | Deposit date: | 2012-07-16 | | Release date: | 2013-05-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The flavoprotein dodecin as a redox probe for electron transfer through DNA.
Angew.Chem.Int.Ed.Engl., 52, 2013
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9C49
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5CF3
 | | Crystal structures of Bbp from Staphylococcus aureus | | Descriptor: | Bone sialoprotein-binding protein, CALCIUM ION | | Authors: | Yu, Y, Zhang, X.Y, Gu, J.K. | | Deposit date: | 2015-07-08 | | Release date: | 2015-09-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.031 Å) | | Cite: | Crystal structures of Bbp from Staphylococcus aureus reveal the ligand binding mechanism with Fibrinogen alpha
Protein Cell, 6, 2015
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5CFA
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7EPM
 | | human LDHC complexed with NAD+ and ethylamino acetic acid | | Descriptor: | 2-(ethylamino)-2-oxidanylidene-ethanoic acid, L-lactate dehydrogenase C chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2021-04-27 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of human LDHC4 as a potential target for anticancer drug discovery.
Acta Pharm Sin B, 12, 2022
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6XDM
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4PLI
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4PLL
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7YNX
 | | Crystal structure of Pirh2 bound to poly-Ala peptide | | Descriptor: | RING finger and CHY zinc finger domain-containing protein 1, SODIUM ION, SULFATE ION, ... | | Authors: | Dong, C, Yan, X, Li, Y. | | Deposit date: | 2022-08-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recognition of an Ala-rich C-degron by the E3 ligase Pirh2.
Nat Commun, 14, 2023
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4PSX
 | | Crystal structure of histone acetyltransferase complex | | Descriptor: | COENZYME A, Histone H3, Histone H4, ... | | Authors: | Yang, M, Li, Y. | | Deposit date: | 2014-03-08 | | Release date: | 2014-07-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.509 Å) | | Cite: | Hat2p recognizes the histone H3 tail to specify the acetylation of the newly synthesized H3/H4 heterodimer by the Hat1p/Hat2p complex
Genes Dev., 28, 2014
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4PSW
 | | Crystal structure of histone acetyltransferase complex | | Descriptor: | COENZYME A, Histone H4 type VIII, Histone acetyltransferase type B catalytic subunit, ... | | Authors: | Yang, M, Li, Y. | | Deposit date: | 2014-03-08 | | Release date: | 2014-07-09 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Hat2p recognizes the histone H3 tail to specify the acetylation of the newly synthesized H3/H4 heterodimer by the Hat1p/Hat2p complex
Genes Dev., 28, 2014
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5IN1
 | | Crystal Structure of the MRG701 chromodomain | | Descriptor: | 1,2-ETHANEDIOL, MRG701, SULFATE ION | | Authors: | Huang, Y, Liu, Y. | | Deposit date: | 2016-03-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural studies on MRG701 chromodomain reveal a novel dimerization interface of MRG proteins in green plants
Protein Cell, 7, 2016
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2YDJ
 | | Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | | Descriptor: | 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2011-03-22 | | Release date: | 2012-01-25 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
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2YEX
 | | Synthesis and evaluation of triazolones as checkpoint kinase 1 inhibitors | | Descriptor: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Vallentine, A, White, A. | | Deposit date: | 2011-03-31 | | Release date: | 2012-03-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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2X8D
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-08 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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