1FSA
 
 | | THE T-STATE STRUCTURE OF LYS 42 TO ALA MUTANT OF THE PIG KIDNEY FRUCTOSE 1,6-BISPHOSPHATASE EXPRESSED IN E. COLI | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, FRUCTOSE 1,6-BISPHOSPHATASE, ... | | Authors: | Lu, G, Stec, B, Giroux, E, Kantrowitz, E.R. | | Deposit date: | 1996-08-24 | | Release date: | 1997-09-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Evidence for an active T-state pig kidney fructose 1,6-bisphosphatase: interface residue Lys-42 is important for allosteric inhibition and AMP cooperativity.
Protein Sci., 5, 1996
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8ZYU
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin1 and SBI-553 (complex 1) | | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-arrestin-1, Fab30 heavy chain, ... | | Authors: | Sun, D, Li, X, Yuan, Q, Yin, W, Xu, H.E, Tian, C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-04-16 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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8X62
 | | crystal structure of human Mcl-1 kinase domain in complex with RM1 | | Descriptor: | 1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Zhang, Z.M, Wang, L. | | Deposit date: | 2023-11-20 | | Release date: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.80339456 Å) | | Cite: | crystal structure of human Mcl-1 kinase domain in complex with RM1
To Be Published
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8ZYT
 | | Cryo-EM structure of neurotensin receptor 1 in complex with beta-arrestin1 and SBI-553 (complex 3) | | Descriptor: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol, Beta-arrestin-1, Fab30 heavy chain, ... | | Authors: | Sun, D, Li, X, Yuan, Q, Yin, W, Xu, H.E, Tian, C. | | Deposit date: | 2024-06-18 | | Release date: | 2025-04-09 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Molecular mechanism of the arrestin-biased agonism of neurotensin receptor 1 by an intracellular allosteric modulator.
Cell Res., 35, 2025
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5D02
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6YBK
 | | Structure of MBP-Mcl-1 in complex with compound 4d | | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Murray, J.B. | | Deposit date: | 2020-03-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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8BB3
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1) | | Descriptor: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | | Authors: | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #1)
To Be Published
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6GSS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH GLUTATHIONE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE, GLUTATHIONE S-TRANSFERASE P1-1 | | Authors: | Oakley, A, Parker, M. | | Deposit date: | 1997-08-13 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution.
J.Mol.Biol., 274, 1997
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5IDT
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1FTA
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE, 1-PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH THE ALLOSTERIC INHIBITOR AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, FRUCTOSE-1,6-BISPHOSPHATASE | | Authors: | Zhang, Y, Liang, J.-Y, Huang, S, Lipscomb, W.N. | | Deposit date: | 1993-09-27 | | Release date: | 1995-11-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The allosteric site of human liver fructose-1,6-bisphosphatase. Analysis of six AMP site mutants based on the crystal structure.
J.Biol.Chem., 269, 1994
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8RLK
 | | Structure of the apo form of PIB-1 in an Orthorombic space group | | Descriptor: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, Class C beta-lactamase-related serine hydrolase, MAGNESIUM ION, ... | | Authors: | Medrano, F.J, Romero, A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-08-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new type of Class C beta-lactamases defined by PIB-1. A metal-dependent carbapenem-hydrolyzing beta-lactamase, from Pseudomonas aeruginosa: Structural and functional analysis.
Int.J.Biol.Macromol., 277, 2024
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3K8R
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6I1N
 | | Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, GLYCEROL, Spermidine synthase, ... | | Authors: | Sprenger, J, Coertzen, D, Persson, L, Carey, J, Birkholtz, L.M, Louw, B.I. | | Deposit date: | 2018-10-29 | | Release date: | 2019-11-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85000134 Å) | | Cite: | Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine
To Be Published
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5OX1
 | | Glycogen Phosphorylase in complex with JLH270 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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8TCM
 | | Crystal Structure of modified HIV reverse transcriptase p51 domain (FPC1) with picric acid and Xanthene-1,3,6,8-tetrol bound | | Descriptor: | 9H-xanthene-1,3,6,8-tetrol, PICRIC ACID, p51 subunit | | Authors: | Pedersen, L.C, London, R.E. | | Deposit date: | 2023-07-02 | | Release date: | 2024-07-17 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Targeting the Structural Maturation Pathway of HIV-1 Reverse Transcriptase.
Biomolecules, 13, 2023
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6ITU
 | | Crystal Structure of the GULP1 PTB domain-APP peptide complex | | Descriptor: | 1,2-ETHANEDIOL, Amyloid beta A4 protein, PTB domain-containing engulfment adapter protein 1, ... | | Authors: | Yung, K.W.Y, Lau, K.F, Ngo, J.C.K. | | Deposit date: | 2018-11-26 | | Release date: | 2019-08-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Attenuation of amyloid-beta generation by atypical protein kinase C-mediated phosphorylation of engulfment adaptor PTB domain containing 1 threonine 35.
Faseb J., 33, 2019
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5OQ7
 | | Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor | | Descriptor: | 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPR
 | | Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor | | Descriptor: | 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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5OPV
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | | Deposit date: | 2017-08-10 | | Release date: | 2017-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
J. Med. Chem., 60, 2017
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9FN8
 | | Crystal structure of human carboanhydrase XII with 4-benzyl-5,7,8-trifluoro-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-sulfonamide 1,1-dioxide | | Descriptor: | 1,2-ETHANEDIOL, 5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide, Carbonic anhydrase 12, ... | | Authors: | Manakova, E, Paketuryte, V, Trumpickaite, G, Smirnov, A, Vaskevicius, A. | | Deposit date: | 2024-06-09 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design of Rigid Compounds to Enhance Selectivity for Carbonic Anhydrase IX.
Chemistry, 31, 2025
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9FN7
 | | Crystal structure of human carboanhydrase XII with 5,7,8-trifluoro-4-(3-propylhexyl)-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-sulfonamide 1,1-dioxide | | Descriptor: | 1,2-ETHANEDIOL, 5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide, Carbonic anhydrase 12, ... | | Authors: | Manakova, E, Paketuryte, V, Trumpickaite, G, Smirnov, A, Vaskevicius, A. | | Deposit date: | 2024-06-09 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Design of Rigid Compounds to Enhance Selectivity for Carbonic Anhydrase IX.
Chemistry, 31, 2025
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4UVN
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- chlorophenyl)-1,2-dihydroisoquinolin-1-one | | Descriptor: | 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-07 | | Release date: | 2015-07-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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5MAC
 | | Crystal structure of decameric Methanococcoides burtonii Rubisco complexed with 2-carboxyarabinitol bisphosphate | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Gunn, L.H, Valegard, K, Andersson, I. | | Deposit date: | 2016-11-03 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A unique structural domain in Methanococcoides burtonii ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) acts as a small subunit mimic.
J. Biol. Chem., 292, 2017
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7Z1Y
 | | PARP15 catalytic domain in complex with OUL245 | | Descriptor: | DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-25 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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7Z1V
 | | PARP15 catalytic domain in complex with OUL208 | | Descriptor: | 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-25 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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