4UA8
 
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8T81
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6Z9D
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8VUC
 | | Structure of FabS1CE2-EPR-1, an elbow-locked high affinity antibody for the erythropoeitin receptor | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, S1CE2 VARIANT OF FAB-EPR-1 heavy chain, ... | | Authors: | Singer, A.U, Bruce, H.A, Pavlenco, A, Ploder, L, Luu, G, Blazer, L, Adams, J.J, Sidhu, S.S. | | Deposit date: | 2024-01-29 | | Release date: | 2024-07-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antigen-binding fragments with improved crystal lattice packing and enhanced conformational flexibility at the elbow region as crystallization chaperones.
Protein Sci., 33, 2024
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1FO3
 | | CRYSTAL STRUCTURE OF HUMAN CLASS I ALPHA1,2-MANNOSIDASE IN COMPLEX WITH KIFUNENSINE | | Descriptor: | ALPHA1,2-MANNOSIDASE, CALCIUM ION, KIFUNENSINE, ... | | Authors: | Vallee, F, Karaveg, K, Moremen, K.W, Herscovics, A, Howell, P.L. | | Deposit date: | 2000-08-24 | | Release date: | 2001-01-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for catalysis and inhibition of N-glycan processing class I alpha 1,2-mannosidases.
J.Biol.Chem., 275, 2000
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5J95
 | | MAP4K4 in complex with inhibitor | | Descriptor: | 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2016-04-08 | | Release date: | 2017-04-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | MAP4K4 in complex with inhibitor
To Be Published
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8GEN
 | | E. eligens beta-glucuronidase bound to UNC10201652-glucuronide | | Descriptor: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline, Beta-glucuronidase | | Authors: | Simpson, J.B, Redinbo, M.R. | | Deposit date: | 2023-03-07 | | Release date: | 2024-02-14 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Gut microbial beta-glucuronidases influence endobiotic homeostasis and are modulated by diverse therapeutics.
Cell Host Microbe, 32, 2024
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8JZI
 | | Mutant S-adenosylmethionine synthase from C. glutamicum | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Lee, S, Kim, K.J. | | Deposit date: | 2023-07-05 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and Biochemical Studies on Product Inhibition of S-Adenosylmethionine Synthetase from Corynebacterium glutamicum .
J.Agric.Food Chem., 71, 2023
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7CLK
 | | Mycobacterium tuberculosis enolase in complex with alternate 2-phosphoglycerate | | Descriptor: | 1,2-ETHANEDIOL, 2-PHOSPHOGLYCERIC ACID, ACETATE ION, ... | | Authors: | Ahmad, M, Jha, B, Tiwari, S, Pal, R.K, Biswal, B.K. | | Deposit date: | 2020-07-21 | | Release date: | 2022-01-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural snapshots of Mycobacterium tuberculosis enolase reveal dual mode of 2PG binding and its implication in enzyme catalysis.
Iucrj, 10, 2023
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7QN5
 | | Cryo-EM structure of human full-length extrasynaptic alpha4beta3delta GABA(A)R in complex with nanobody Nb25 | | Descriptor: | 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sente, A, Desai, R, Naydenova, K, Malinauskas, T, Jounaidi, Y, Miehling, J, Zhou, X, Masiulis, S, Hardwick, S.W, Chirgadze, D.Y, Miller, K.W, Aricescu, A.R. | | Deposit date: | 2021-12-20 | | Release date: | 2022-04-13 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Differential assembly diversifies GABA A receptor structures and signalling.
Nature, 604, 2022
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7QN7
 | | Cryo-EM structure of human full-length extrasynaptic alpha4beta3delta GABA(A)R in complex with GABA, histamine and nanobody Nb25 | | Descriptor: | 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sente, A, Desai, R, Naydenova, K, Malinauskas, T, Jounaidi, Y, Miehling, J, Zhou, X, Masiulis, S, Hardwick, S.W, Chirgadze, D.Y, Miller, K.W, Aricescu, A.R. | | Deposit date: | 2021-12-20 | | Release date: | 2022-04-13 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Differential assembly diversifies GABA A receptor structures and signalling.
Nature, 604, 2022
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6UMB
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5NXD
 | | LIM Domain Kinase 2 (LIMK2) In Complex With TH-300 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-chlorophenyl)sulfamoyl]-~{N}-(phenylmethyl)-~{N}-propyl-benzamide, LIM domain kinase 2 | | Authors: | Mathea, S, Salah, E, Hanke, T, Newman, J.A, Oerum, S, Wang, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Knapp, S. | | Deposit date: | 2017-05-10 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | LIM Domain Kinase 2 (LIMK2)In Complex With TH-300
To Be Published
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9FQP
 | | EGFR Exon20 insertion mutant NPG bound with Compound 23 | | Descriptor: | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Hilbert, B.J, Brooijmans, N, Milgram, B.C, Pagliarini, R.A. | | Deposit date: | 2024-06-17 | | Release date: | 2025-01-29 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.495 Å) | | Cite: | Discovery of STX-721, a Covalent, Potent, and Highly Mutant-Selective EGFR/HER2 Exon20 Insertion Inhibitor for the Treatment of Non-Small Cell Lung Cancer.
J.Med.Chem., 68, 2025
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6T5Q
 | | Human Carbonic anhydrase XII bound by 3,5-diphenylbenzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3,5-diphenylbenzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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7TI2
 | | Structure of KPC-2 bound to RPX-7063 at 1.75A | | Descriptor: | 1,2-ETHANEDIOL, Carbapenem-hydrolyzing beta-lactamase KPC, {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid | | Authors: | Clifton, M.C, Fairman, J.W, Edwards, T.E, Hecker, S.J. | | Deposit date: | 2022-01-12 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.
Bioorg.Med.Chem., 62, 2022
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8T8Q
 | | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | | Descriptor: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Tang, Y, Nguyen, V, Wilbur, J.D. | | Deposit date: | 2023-06-23 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
J.Med.Chem., 66, 2023
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8F2P
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8YB0
 | | XFEL crystal structure of the reduced form of F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene | | Descriptor: | (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Nagao, S, Kuwano, W, Tosha, T, Yamashita, K, Stanfield, J.K, Kasai, C, Ariyasu, S, Shoji, O, Sugimoto, H, Kubo, M. | | Deposit date: | 2024-02-11 | | Release date: | 2025-02-12 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | XFEL crystallography reveals catalytic cycle dynamics during non-native substrate oxidation by cytochrome P450BM3.
Commun Chem, 8, 2025
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8EXC
 | | Human Carbonic Anhydrase II bound tert-butyl (3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamate | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide, ... | | Authors: | Kohlbrand, A.J, O'Herin, C.B. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
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9FDB
 | | Co-crystal structure of Galectin-3 with an inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A. | | Deposit date: | 2024-05-16 | | Release date: | 2025-03-26 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of Galactopyranose-1-carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 20, 2025
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9FDC
 | | Co-crystal structure of Galectin-3 with an inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, NONAETHYLENE GLYCOL, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2024-05-16 | | Release date: | 2025-03-26 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of Galactopyranose-1-carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 20, 2025
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8UHK
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8UP2
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9J9Z
 | | Cryo-EM structure of Outward state Anhydromuropeptide permease (AmpG) complex with GlcNAc-1,6-anhMurNAc | | Descriptor: | (2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid, Muropeptide transporter,Soluble cytochrome b562, anti-BRIL Fab Heavy chain, ... | | Authors: | Chang, N, Kim, U, Cho, H. | | Deposit date: | 2024-08-23 | | Release date: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structural and functional insights of AmpG in muropeptide transport and multiple beta-lactam antibiotics resistance.
Nat Commun, 16, 2025
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