7R59
 
 | | PARP2 catalytic domain in complex with OUL245 | | Descriptor: | GLYCEROL, Poly [ADP-ribose] polymerase 2, [1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol | | Authors: | Galera-Prat, A, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 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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1MN9
 | | NDP kinase mutant (H122G) complex with RTP | | Descriptor: | MAGNESIUM ION, NDP kinase, RIBAVIRIN TRIPHOSPHATE | | Authors: | Gallois-montbrun, S, Chen, Y, Dutartre, H, Morera, S, Guerreiro, C, Mulard, L, Schneider, B, Janin, J, Canard, B, Veron, M, Deville-bonne, D. | | Deposit date: | 2002-09-05 | | Release date: | 2003-03-18 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Analysis of the Activation of Ribavirin Analogs by NDP Kinase: Comparison with Other Ribavirin Targets
MOL.PHARMACOL., 63, 2003
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2P3K
 | | Crystal structure of Rhesus rotavirus VP8* at 100K | | Descriptor: | 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Blanchard, H. | | Deposit date: | 2007-03-09 | | Release date: | 2008-03-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Effects on sialic acid recognition of amino acid mutations in the carbohydrate-binding cleft of the rotavirus spike protein
Glycobiology, 19, 2009
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9GOC
 | | Crystal structure of DPP9 Ser730Ala in complex with sulphostin. | | Descriptor: | 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sewald, L, Tabak, W.W.A, Fehr, L, Zolg, S, Najdzion, M, Verhoef, C.J.A, Podlesainski, D, Geiss-Friedlander, R, Lammens, A, Kaschani, F, Hellerschmied, D, Huber, R, Kaiser, M. | | Deposit date: | 2024-09-05 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Sulphostin-inspired N-phosphonopiperidones as selective covalent DPP8 and DPP9 inhibitors.
Nat Commun, 16, 2025
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1LYL
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9GON
 | | Crystal structure of DPP9 in complex with sulphostin | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sewald, L, Tabak, W.W.A, Fehr, L, Zolg, S, Najdzion, M, Verhoef, C.J.A, Podlesainski, D, Geiss-Friedlander, R, Lammens, A, Kaschani, F, Hellerschmied, D, Huber, R, Kaiser, M. | | Deposit date: | 2024-09-05 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Sulphostin-inspired N-phosphonopiperidones as selective covalent DPP8 and DPP9 inhibitors.
Nat Commun, 16, 2025
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1MLM
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9G4O
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1MHP
 | | Crystal structure of a chimeric alpha1 integrin I-domain in complex with the Fab fragment of a humanized neutralizing antibody | | Descriptor: | FAB FRAGMENT, light chain, Fab fragment, ... | | Authors: | Karpusas, M, Taylor, F, Ferrant, J, Weinreb, P, Garber, E. | | Deposit date: | 2002-08-20 | | Release date: | 2003-04-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of the alpha 1 beta 1 Integrin I Domain in Complex with
an Antibody Fab Fragment
J.Mol.Biol., 327, 2003
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9G0H
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the noncovalently bound inhibitor C5N17A | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Yang, C.-C, Strater, N, Sylvester, K, Muller, C.E, Yang, M, Lee, M.K, Gao, S, Song, L, Liu, X, Kim, M, Zhan, P. | | Deposit date: | 2024-07-08 | | Release date: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Miniaturized Modular Click Chemistry-enabled Rapid Discovery of Unique SARS-CoV-2 M pro Inhibitors With Robust Potency and Drug-like Profile.
Adv Sci, 11, 2024
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1MIU
 | | Structure of a BRCA2-DSS1 complex | | Descriptor: | Breast Cancer type 2 susceptibility protein, Deleted in split hand/split foot protein 1, MERCURY (II) ION | | Authors: | Yang, H, Jeffrey, P.D, Miller, J, Kinnucan, E, Sun, Y, Thoma, N.H, Zheng, N, Chen, P.L, Lee, W.H, Pavletich, N.P. | | Deposit date: | 2002-08-23 | | Release date: | 2002-09-25 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | BRCA2 function in DNA binding and recombination from a BRCA2-DSS1-ssDNA
structure
Science, 297, 2002
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1MLU
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7R5D
 | | PARP15 catalytic domain in complex with OUL234 | | Descriptor: | 6-propan-2-yl-[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: | 2022-02-10 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 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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9GOD
 | | Crystal structure of DPP9 in complex with N-phosphono-(S)-3-aminopiperidine-2-one-based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Dipeptidyl peptidase 9, ... | | Authors: | Sewald, L, Tabak, W.W.A, Fehr, L, Zolg, S, Najdzion, M, Verhoef, C.J.A, Podlesainski, D, Geiss-Friedlander, R, Lammens, A, Kaschani, F, Hellerschmied, D, Huber, R, Kaiser, M. | | Deposit date: | 2024-09-05 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Sulphostin-inspired N-phosphonopiperidones as selective covalent DPP8 and DPP9 inhibitors.
Nat Commun, 16, 2025
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9FXX
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1MMB
 | | COMPLEX OF BB94 WITH THE CATALYTIC DOMAIN OF MATRIX METALLOPROTEINASE-8 | | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, MATRIX METALLOPROTEINASE-8, ... | | Authors: | Bode, W, Grams, F. | | Deposit date: | 1995-08-23 | | Release date: | 1996-10-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure determination and analysis of human neutrophil collagenase complexed with a hydroxamate inhibitor.
Biochemistry, 34, 1995
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1MPF
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9GAB
 | | Structure and catalytic mechanism of SAM-AMP lyase in Clostridium botulinum CorA-associated type III CRISPR system | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, SAM-AMP Lyase, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-(methylsulfanylmethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate | | Authors: | McMahon, S.A, Chi, H, Gloster, T.M, White, M.F, Graham, S. | | Deposit date: | 2024-07-26 | | Release date: | 2025-07-02 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | SAM-AMP lyases in type III CRISPR defence.
Nucleic Acids Res., 53, 2025
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1MO2
 | | Thioesterase Domain from 6-Deoxyerythronolide Synthase (DEBS TE), pH 8.5 | | Descriptor: | Erythronolide synthase, modules 5 and 6 | | Authors: | Tsai, S.-C, Lu, H, Cane, D.E, Khosla, C, Stroud, R.M. | | Deposit date: | 2002-09-05 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights into channel architecture and substrate specificity from crystal structures of two macrocycle-forming thioesterases of modular polyketide synthases
Biochemistry, 41, 2002
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9GTY
 | | RIPK1 in complex with AZ"320 | | Descriptor: | (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione, 7-[4-[3-(methylsulfonylmethyl)azetidin-1-yl]sulfonylphenyl]quinoline, DIMETHYL SULFOXIDE, ... | | Authors: | Petersen, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | Discovery and Validation of a Novel Class of Necroptosis Inhibitors Targeting RIPK1.
Acs Chem.Biol., 20, 2025
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7R5B
 | | Crystal structure of BRD4(1) in complex with the inhibitor MPM2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one, Bromodomain-containing protein 4, ... | | Authors: | Huegle, M. | | Deposit date: | 2022-02-10 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design
Eur.J.Med.Chem., 249, 2023
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1LUM
 | | NMR Structure of the Itk SH2 domain, Pro287trans, 20 low energy structures | | Descriptor: | Tyrosine-protein kinase ITK/TSK | | Authors: | Mallis, R.J, Brazin, K.N, Fulton, D.B, Andreotti, A.H. | | Deposit date: | 2002-05-22 | | Release date: | 2002-11-27 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of a proline-driven conformational switch
within the Itk SH2 domain
Nat.Struct.Biol., 9, 2002
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9G07
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1LW3
 | | Crystal Structure of Myotubularin-related protein 2 complexed with phosphate | | Descriptor: | Myotubularin-related protein 2, PHOSPHATE ION | | Authors: | Begley, M.J, Taylor, G.S, Kim, S.-A, Veine, D.M, Dixon, J.E, Stuckey, J.A. | | Deposit date: | 2002-05-30 | | Release date: | 2003-10-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a Phosphoinositide Phosphatase, MTMR2: Insights into Myotubular Myopathy and Charcot-Marie-Tooth Syndrome
Mol.Cell, 12, 2003
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7RYT
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