5N7P
 
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9IWW
 | | Crystal structure of the mouse RIP3 kinase domain in complexed with GSK'872 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 3, ~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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9IX2
 | | Crystal structure of the mouse RIP3 kinase domain in complexed with TAK-632 | | Descriptor: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Receptor-interacting serine/threonine-protein kinase 3 | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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5HXP
 | | Crystal Structure of Z,Z-Farnesyl Diphosphate Synthase (D71M, E75A and H103Y Mutants) Complexed with IPP | | Descriptor: | (2Z,6Z)-farnesyl diphosphate synthase, chloroplastic, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, ... | | Authors: | Lee, C.C, Chan, Y.T, Wang, A.H.J. | | Deposit date: | 2016-01-31 | | Release date: | 2017-04-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure and Potential Head-to-Middle Condensation Function of aZ,Z-Farnesyl Diphosphate Synthase.
Acs Omega, 2, 2017
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9IWX
 | | Crystal structure of the mouse RIP3 kinase domain(R69H) in complexed with GSK'872 | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 3, ~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine | | Authors: | Xie, H, Su, H.X, Li, M.J, Xu, Y.C. | | Deposit date: | 2024-07-26 | | Release date: | 2025-05-07 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-based design of potent and selective inhibitors targeting RIPK3 for eliminating on-target toxicity in vitro.
Nat Commun, 16, 2025
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5NK8
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 2f | | Descriptor: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide | | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5NKG
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3d | | Descriptor: | Ephrin type-A receptor 2, ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-ethyl-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide | | Authors: | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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8DWR
 | | Crystal structure of the L333V variant of catalase-peroxidase from Mycobacterium tuberculosis | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Catalase-peroxidase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Diaz-Vilchis, A, Uribe-Vazquez, B, Avila-Linares, A, Rudino-Pinera, E, Soberon, X. | | Deposit date: | 2022-08-01 | | Release date: | 2023-08-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterization of a catalase-peroxidase variant (L333V-KatG) identified in an INH-resistant Mycobacterium tuberculosis clinical isolate.
Biochem Biophys Rep, 37, 2024
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5KSG
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5LVO
 | | Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket | | Descriptor: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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9RF5
 | | M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF8 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Riegler-Berket, L, Goedl, L, Oberer, M, Polidori, N. | | Deposit date: | 2025-06-04 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography
To Be Published
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8BP6
 | | Structure of MHC-class I related molecule MR1 with bound M3Ade. | | Descriptor: | (1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde, Beta-2-microglobulin,Major histocompatibility complex class I-related gene protein | | Authors: | Berloffa, G, Jakob, R.P, Maier, T. | | Deposit date: | 2022-11-16 | | Release date: | 2023-11-29 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The carbonyl nucleobase adduct M 3 Ade is a potent antigen for adaptive polyclonal MR1-restricted T cells.
Immunity, 2024
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6HCY
 | | human STEAP4 bound to NADP, FAD, heme and Fe(III)-NTA. | | Descriptor: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Oosterheert, W, van Bezouwen, L.S, Rodenburg, R.N.P, Forster, F, Mattevi, A, Gros, P. | | Deposit date: | 2018-08-17 | | Release date: | 2018-10-24 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structures of human STEAP4 reveal mechanism of iron(III) reduction.
Nat Commun, 9, 2018
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6DWQ
 | | Subtilisin serine protease modified with the protease inhibitor cyanobenzylsulfonylfluoride | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, KerA, ... | | Authors: | Luo, M, Eaton, C.N, Phillips-Piro, C.M. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Paired Spectroscopic and Crystallographic Studies of Protease Active Sites
Chemistryselect, 4, 2019
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5JGM
 | | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with ethyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2016-04-20 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Carbamate-protected lin-Benzoguanines as promising candidates for improving solubility and membrane permeability
To be Published
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8CMS
 | | OTUB2 in covalent complex with LN5P45 | | Descriptor: | (1~{S},2~{S})-~{N}'-ethanoyl-2-(3-methylphenyl)cyclopropane-1-carbohydrazide, Ubiquitin thioesterase OTUB2 | | Authors: | Gan, J, de Vries, J. | | Deposit date: | 2023-02-21 | | Release date: | 2023-11-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cellular Validation of a Chemically Improved Inhibitor Identifies Monoubiquitination on OTUB2.
Acs Chem.Biol., 18, 2023
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9HKP
 | | Protein kinase CK2 with small molecule ligands | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, [1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl 1~{H}-indole-3-carboxylate | | Authors: | Krimm, I, Gelin, M, Guichou, J.F. | | Deposit date: | 2024-12-03 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Binding-Site Switch for Protein Kinase CK2 Inhibitors.
Chemmedchem, 20, 2025
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7BSR
 | | Mandelate oxidase with the 2-Hydroxy-3-oxosuccinic acid | | Descriptor: | (2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, 4-hydroxymandelate oxidase | | Authors: | Li, T.L, Lin, K.H. | | Deposit date: | 2020-03-31 | | Release date: | 2020-07-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.894 Å) | | Cite: | Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
Protein Sci., 29, 2020
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8YJI
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6PKH
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6V33
 | | X-ray structure of a sugar N-formyltransferase from Pseudomonas congelans | | Descriptor: | 1,2-ETHANEDIOL, FOLIC ACID, dTDP-4-amino-4,6-dideoxyglucose, ... | | Authors: | Girardi, N.M, Thoden, J.B, Holden, H.M. | | Deposit date: | 2019-11-25 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Misannotations of the genes encoding sugar N-formyltransferases.
Protein Sci., 29, 2020
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2GKD
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8YJJ
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5KSN
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7S76
 | | HBV CAPSID Y132A WITH COMPOUND 10b AT 2.5A RESOLUTION | | Descriptor: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate, Capsid protein | | Authors: | Olland, A.M, Suto, R.K. | | Deposit date: | 2021-09-15 | | Release date: | 2022-05-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The identification of highly efficacious functionalised tetrahydrocyclopenta[ c ]pyrroles as inhibitors of HBV viral replication through modulation of HBV capsid assembly.
Rsc Med Chem, 13, 2022
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