8CSF
 
 | | WbbB D232C-Kdo adduct + alpha-Rha(1,3)GlcNAc ternary complex | | Descriptor: | 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid, CYTIDINE-5'-MONOPHOSPHATE, N-acetyl glucosaminyl transferase, ... | | Authors: | Forrester, T.J.B, Kimber, M.S. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The retaining beta-Kdo glycosyltransferase WbbB uses a double-displacement mechanism with an intermediate adduct rearrangement step.
Nat Commun, 13, 2022
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8J8J
 | | Membrane bound PRTase, C3 symmetry, donor bound | | Descriptor: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Decaprenyl-phosphate phosphoribosyltransferase, ... | | Authors: | Wu, F.Y, Gao, S, Zhang, L, Rao, Z.H. | | Deposit date: | 2023-05-01 | | Release date: | 2024-02-07 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural analysis of phosphoribosyltransferase-mediated cell wall precursor synthesis in Mycobacterium tuberculosis.
Nat Microbiol, 9, 2024
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7LS5
 | | Cryo-EM structure of the Pre3-1 20S proteasome core particle | | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | | Authors: | Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W. | | Deposit date: | 2021-02-17 | | Release date: | 2021-04-14 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
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5SE1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527 | | Descriptor: | 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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4XIL
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4XJ5
 | | Crystal structure of Vibrio cholerae DncV 3'-deoxy GTP bound form | | Descriptor: | 1,2-ETHANEDIOL, 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE, Cyclic AMP-GMP synthase, ... | | Authors: | Kato, K, Ishii, R, Ishitani, R, Nureki, O. | | Deposit date: | 2015-01-08 | | Release date: | 2015-04-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Structural Basis for the Catalytic Mechanism of DncV, Bacterial Homolog of Cyclic GMP-AMP Synthase
Structure, 23, 2015
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7LS6
 | | Cryo-EM structure of Pre-15S proteasome core particle assembly intermediate purified from Pre3-1 proteasome mutant (G34D) | | Descriptor: | Proteasome assembly chaperone 2, Proteasome chaperone 1, Proteasome maturation factor UMP1, ... | | Authors: | Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W. | | Deposit date: | 2021-02-17 | | Release date: | 2021-04-14 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.17 Å) | | Cite: | Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
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5SEA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccc2)NC(c3c(ccc(n3)C4CC4)Nc5cncnc5)=O, micromolar IC50=0.000866 | | Descriptor: | 6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C)nc(c(n1)CCc2nc(cn2C)c3ccccc3)C)C, micromolar IC50=0.081773 | | Descriptor: | 2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SFA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1cc(nc(c1OCc2nc(cn2C)c3ccccc3)C(N[C@@H]4COCC4)=O)C5CC5, micromolar IC50=0.150444 | | Descriptor: | 6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Koerner, M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SGU
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1c(nc2c(c1)nc(C)c3c(nc(n23)CCC)C)OC, micromolar IC50=0.01038217 | | Descriptor: | 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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7LSX
 | | Cryo-EM structure of 13S proteasome core particle assembly intermediate purified from Pre3-1 proteasome mutant (G34D) | | Descriptor: | Proteasome assembly chaperone 2, Proteasome chaperone 1, Proteasome maturation factor UMP1, ... | | Authors: | Schnell, H.M, Walsh Jr, R.M, Rawson, S, Hanna, J.W. | | Deposit date: | 2021-02-18 | | Release date: | 2021-04-14 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.61 Å) | | Cite: | Structures of chaperone-associated assembly intermediates reveal coordinated mechanisms of proteasome biogenesis.
Nat.Struct.Mol.Biol., 28, 2021
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6DC4
 | | RSV-neutralizing human antibody AM22 | | Descriptor: | 1,2-ETHANEDIOL, Fab AM22 Heavy Chain, Fab AM22 Light Chain | | Authors: | Jones, H.G, McLellan, J.S. | | Deposit date: | 2018-05-04 | | Release date: | 2019-07-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Alternative conformations of a major antigenic site on RSV F.
Plos Pathog., 15, 2019
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5SHQ
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c(ncnc1[nH]cc2)N3CCCC3, micromolar IC50=>10 | | Descriptor: | 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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6SRH
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-09-05 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2117
To Be Published
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6GCN
 | | Truncated FtsH from A. aeolicus in R32 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALANINE, ATP-dependent zinc metalloprotease FtsH, ... | | Authors: | Uthoff, M, Baumann, U. | | Deposit date: | 2018-04-18 | | Release date: | 2018-08-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.949 Å) | | Cite: | Conformational flexibility of pore loop-1 gives insights into substrate translocation by the AAA+protease FtsH.
J. Struct. Biol., 204, 2018
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6DD0
 | | Crystal structure of VIM-2 complexed with compound 8 | | Descriptor: | ACETATE ION, Beta-lactamase class B VIM-2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-05-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6P3V
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT416 | | Descriptor: | DIMETHYL SULFOXIDE, N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine, N-acetyltransferase Eis, ... | | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2019-05-24 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis.
Acs Infect Dis., 5, 2019
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4XMA
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5I9I
 | | Crystal structure of LP_PLA2 in complex with Darapladib | | Descriptor: | N-[2-(diethylamino)ethyl]-2-{2-[(4-fluorobenzyl)sulfanyl]-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl}-N-{[ 4'-(trifluoromethyl)biphenyl-4-yl]methyl}acetamide, Platelet-activating factor acetylhydrolase, SULFATE ION | | Authors: | Liu, Q.F, Xu, Y.C. | | Deposit date: | 2016-02-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors
J.Med.Chem., 59, 2016
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5CHM
 | | CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with ceftazidime BATSI (LP06) | | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, ... | | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | | Deposit date: | 2015-07-10 | | Release date: | 2016-08-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors.
Biomolecules, 10, 2020
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7A9Y
 | | Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands | | Descriptor: | Cellular retinoic acid-binding protein 1, GLYCEROL, MYRISTIC ACID, ... | | Authors: | Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E. | | Deposit date: | 2020-09-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
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5SE0
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1CCO)c2ccccn2)NC(c3nc(ccc3Nc4cncnc4)C5CC5)=O, micromolar IC50=0.002253 | | Descriptor: | 6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(NC)=O)n(nc1)CCOC)NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O, micromolar IC50=0.000881 | | Descriptor: | 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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6SWN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4, ... | | Authors: | Chung, C. | | Deposit date: | 2019-09-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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