2G63
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![BU of 2g63 by Molmil](/molmil-images/mine/2g63) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-24 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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8USR
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![BU of 8usr by Molmil](/molmil-images/mine/8usr) | IL17A homodimer complexed to Compound 23 | Descriptor: | Interleukin-17A, ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide | Authors: | Argiriadi, M.A, Ramos, A.L. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. J.Med.Chem., 67, 2024
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8UR9
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![BU of 8ur9 by Molmil](/molmil-images/mine/8ur9) | Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | Descriptor: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 | Authors: | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-10-25 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid. Proc.Natl.Acad.Sci.USA, 121, 2024
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8W9R
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![BU of 8w9r by Molmil](/molmil-images/mine/8w9r) | Structure of Banna virus core | Descriptor: | VP10, VP8, Vp2 | Authors: | Li, Z, Cao, S. | Deposit date: | 2023-09-05 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | Cryo-EM structures of Banna virus in multiple states reveal stepwise detachment of viral spikes. Nat Commun, 15, 2024
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8YLB
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![BU of 8ylb by Molmil](/molmil-images/mine/8ylb) | Cocrystal structures of agonists compound 1 with HsClpP | Descriptor: | 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Zhao, N, Zhu, Y, Bao, R. | Deposit date: | 2024-03-06 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Rational Design of a Novel Class of Human ClpP Agonists through a Ring-Opening Strategy with Enhanced Antileukemia Activity. J.Med.Chem., 67, 2024
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6I1S
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![BU of 6i1s by Molmil](/molmil-images/mine/6i1s) | Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201 | Descriptor: | (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, 1,2-ETHANEDIOL, Activin receptor type-1, ... | Authors: | Williams, E.P, Pinkas, D.M, Fortin, J, Newman, J.A, Bradshaw, W.J, Mahajan, P, Kupinska, K, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-10-30 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Mutant ACVR1 Arrests Glial Cell Differentiation to Drive Tumorigenesis in Pediatric Gliomas. Cancer Cell, 37, 2020
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8Y66
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![BU of 8y66 by Molmil](/molmil-images/mine/8y66) | Cryo-EM structure of human urate transporter GLUT9 bound to inhibitor apigenin | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Solute carrier family 2, facilitated glucose transporter member 9 | Authors: | Pan, X.J, Shen, Z.L, Xu, L, Huang, G.X.Y. | Deposit date: | 2024-02-01 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.28 Å) | Cite: | Structural basis for urate recognition and apigenin inhibition of human GLUT9. Nat Commun, 15, 2024
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8XN7
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![BU of 8xn7 by Molmil](/molmil-images/mine/8xn7) | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f | Descriptor: | 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Huang, W.X, Liu, R, Ding, K. | Deposit date: | 2023-12-29 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery of 5-aminopyrido[2,3-d]pyrimidin-7(8H)-one derivatives as new hematopoietic progenitor kinase 1 (HPK1) inhibitors. Eur.J.Med.Chem., 269, 2024
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8W9P
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![BU of 8w9p by Molmil](/molmil-images/mine/8w9p) | Structure of full Banna virus | Descriptor: | VP10, VP2, VP4, ... | Authors: | Li, Z, Cao, S. | Deposit date: | 2023-09-05 | Release date: | 2024-03-27 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (5.7 Å) | Cite: | Cryo-EM structures of Banna virus in multiple states reveal stepwise detachment of viral spikes. Nat Commun, 15, 2024
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8XB8
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![BU of 8xb8 by Molmil](/molmil-images/mine/8xb8) | The structure of ASFV A137R | Descriptor: | A137R | Authors: | Li, C, Song, H, Gao, G.F. | Deposit date: | 2023-12-06 | Release date: | 2024-01-31 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | African swine fever virus A137R assembles into a dodecahedron cage. J.Virol., 98, 2024
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8W9Q
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![BU of 8w9q by Molmil](/molmil-images/mine/8w9q) | Structure of partial Banna virus | Descriptor: | VP10, VP2, VP4, ... | Authors: | Li, Z, Cao, S. | Deposit date: | 2023-09-05 | Release date: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (5.7 Å) | Cite: | Cryo-EM structures of Banna virus in multiple states reveal stepwise detachment of viral spikes. Nat Commun, 15, 2024
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8VEN
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![BU of 8ven by Molmil](/molmil-images/mine/8ven) | Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae cephalosporin-resistant strain H041 in complex with cefoperazone | Descriptor: | (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid, Probable peptidoglycan D,D-transpeptidase PenA | Authors: | Stratton, C, Bala, S, Davies, C. | Deposit date: | 2023-12-20 | Release date: | 2024-03-20 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ureidopenicillins Are Potent Inhibitors of Penicillin-Binding Protein 2 from Multidrug-Resistant Neisseria gonorrhoeae H041. Acs Infect Dis., 10, 2024
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9GSS
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![BU of 9gss by Molmil](/molmil-images/mine/9gss) | HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH S-HEXYL GLUTATHIONE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE S-TRANSFERASE P1-1, S-HEXYLGLUTATHIONE, ... | Authors: | Oakley, A, Parker, M. | Deposit date: | 1997-08-14 | Release date: | 1998-09-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.97 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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8VEP
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![BU of 8vep by Molmil](/molmil-images/mine/8vep) | Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae cephalosporin-resistant strain H041 acylated by piperacillin | Descriptor: | DI(HYDROXYETHYL)ETHER, Piperacillin (Open Form), Probable peptidoglycan D,D-transpeptidase PenA | Authors: | Stratton, C.M, Bala, S, Davies, C. | Deposit date: | 2023-12-20 | Release date: | 2024-03-20 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Ureidopenicillins Are Potent Inhibitors of Penicillin-Binding Protein 2 from Multidrug-Resistant Neisseria gonorrhoeae H041. Acs Infect Dis., 10, 2024
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8Y65
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![BU of 8y65 by Molmil](/molmil-images/mine/8y65) | Cryo-EM structure of human urate transporter GLUT9 bound to substrate urate | Descriptor: | Solute carrier family 2, facilitated glucose transporter member 9, URIC ACID | Authors: | Pan, X.J, Shen, Z.L, Xu, L, Huang, G.X.Y. | Deposit date: | 2024-02-01 | Release date: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.51 Å) | Cite: | Structural basis for urate recognition and apigenin inhibition of human GLUT9. Nat Commun, 15, 2024
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2G34
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![BU of 2g34 by Molmil](/molmil-images/mine/2g34) | |
3D4U
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![BU of 3d4u by Molmil](/molmil-images/mine/3d4u) | Bovine thrombin-activatable fibrinolysis inhibitor (TAFIa) in complex with tick-derived carboxypeptidase inhibitor. | Descriptor: | ACETATE ION, Carboxypeptidase B2, Carboxypeptidase inhibitor, ... | Authors: | Sanglas, L, Valnickova, Z, Arolas, J.L, Pallares, I, Guevara, T, Sola, M, Kristensen, T, Enghild, J.J, Aviles, F.X, Gomis-Ruth, F.X. | Deposit date: | 2008-05-15 | Release date: | 2008-08-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of activated thrombin-activatable fibrinolysis inhibitor, a molecular link between coagulation and fibrinolysis. Mol.Cell, 31, 2008
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2GFX
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![BU of 2gfx by Molmil](/molmil-images/mine/2gfx) | |
6IFM
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![BU of 6ifm by Molmil](/molmil-images/mine/6ifm) | Crystal structure of DNA bound VapBC from Salmonella typhimurium | Descriptor: | Antitoxin VapB, DNA backward (27-MER), DNA forward (27-MER), ... | Authors: | Park, D.W, Lee, B.J. | Deposit date: | 2018-09-20 | Release date: | 2020-01-29 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Crystal structure of proteolyzed VapBC and DNA-bound VapBC from Salmonella enterica Typhimurium LT2 and VapC as a putative Ca2+-dependent ribonuclease. Faseb J., 34, 2020
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2GFW
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![BU of 2gfw by Molmil](/molmil-images/mine/2gfw) | |
3D5Q
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![BU of 3d5q by Molmil](/molmil-images/mine/3d5q) | Crystal Structure of 11b-HSD1 in Complex with Triazole Inhibitor | Descriptor: | 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Wang, Z, Liu, J, Sudom, A, Walker, N.P.C. | Deposit date: | 2008-05-16 | Release date: | 2008-10-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Distinctive molecular inhibition mechanisms for selective inhibitors of human 11beta-hydroxysteroid dehydrogenase type 1. Bioorg.Med.Chem., 16, 2008
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6S89
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![BU of 6s89 by Molmil](/molmil-images/mine/6s89) | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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2G19
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![BU of 2g19 by Molmil](/molmil-images/mine/2g19) | |
3CSJ
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![BU of 3csj by Molmil](/molmil-images/mine/3csj) | Human glutathione s-transferase p1-1 in complex with chlorambucil | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORAMBUCIL, CHLORIDE ION, ... | Authors: | Parker, L.J. | Deposit date: | 2008-04-09 | Release date: | 2008-07-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The anti-cancer drug chlorambucil as a substrate for the human polymorphic enzyme glutathione transferase P1-1: kinetic properties and crystallographic characterisation of allelic variants. J.Mol.Biol., 380, 2008
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2GFY
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![BU of 2gfy by Molmil](/molmil-images/mine/2gfy) | |