4ZZZ
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![BU of 4zzz by Molmil](/molmil-images/mine/4zzz) | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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5A00
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![BU of 5a00 by Molmil](/molmil-images/mine/5a00) | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | Deposit date: | 2015-04-15 | Release date: | 2015-08-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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6EGR
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![BU of 6egr by Molmil](/molmil-images/mine/6egr) | Crystal structure of Citrobacter freundii methionine gamma-lyase with V358Y replacement | Descriptor: | DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Revtovich, S.V, Demitri, N, Raboni, S, Nikulin, A.D, Morozova, E.A, Demidkina, T.V, Storici, P, Mozzarelli, A. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Engineering methionine gamma-lyase from Citrobacter freundii for anticancer activity. Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6OFF
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![BU of 6off by Molmil](/molmil-images/mine/6off) | |
6VE1
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![BU of 6ve1 by Molmil](/molmil-images/mine/6ve1) | |
7E1I
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![BU of 7e1i by Molmil](/molmil-images/mine/7e1i) | |
7Q28
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![BU of 7q28 by Molmil](/molmil-images/mine/7q28) | |
8G1C
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![BU of 8g1c by Molmil](/molmil-images/mine/8g1c) | Crystal structure of polyreactive 3B03 human Fab | Descriptor: | Heavy chain of monoreactive 3B03 human Fab fragment, Light chain of monoreactive 3B03 human Fab fragment | Authors: | Borowska, M.T, Adams, E.J. | Deposit date: | 2023-02-01 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Biochemical and biophysical characterization of natural polyreactivity in antibodies. Cell Rep, 42, 2023
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7Q27
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7Q29
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![BU of 7q29 by Molmil](/molmil-images/mine/7q29) | Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD013 | Descriptor: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cozier, G.E, Acharya, K.R. | Deposit date: | 2021-10-23 | Release date: | 2022-02-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J.Med.Chem., 65, 2022
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7SMK
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![BU of 7smk by Molmil](/molmil-images/mine/7smk) | H. neapolitanus carboxysomal rubisco/CsoSCA-peptide (1-50)complex | Descriptor: | Carboxysome shell carbonic anhydrase, Ribulose bisphosphate carboxylase large chain, Ribulose bisphosphate carboxylase small chain | Authors: | Blikstad, C, Dugan, E, Laughlin, T.G, Liu, M, Shoemaker, S, Remis, J, Savage, D.F. | Deposit date: | 2021-10-26 | Release date: | 2023-05-24 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (1.98 Å) | Cite: | Identification of a carbonic anhydrase-Rubisco complex within the alpha-carboxysome. Proc.Natl.Acad.Sci.USA, 120, 2023
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6OXL
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![BU of 6oxl by Molmil](/molmil-images/mine/6oxl) | CRYO-EM STRUCTURE OF PHOSPHORYLATED AP-2 (mu E302K) BOUND TO NECAP IN THE PRESENCE OF SS DNA | Descriptor: | AP-2 complex subunit alpha-2, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | Authors: | Partlow, E.A, Baker, R.W, Beacham, G.M, Chappie, J, Leschziner, A.E, Hollopeter, G. | Deposit date: | 2019-05-13 | Release date: | 2019-09-11 | Last modified: | 2020-01-08 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | A structural mechanism for phosphorylation-dependent inactivation of the AP2 complex. Elife, 8, 2019
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8FAT
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![BU of 8fat by Molmil](/molmil-images/mine/8fat) | Crystal structure of Ky224 Fab in complex with circumsporozoite protein NPDP peptide | Descriptor: | Circumsporozoite protein NPDP peptide, Ky224 Antibody, heavy chain, ... | Authors: | Kassardjian, A, Thai, E, Julien, J.P. | Deposit date: | 2022-11-28 | Release date: | 2023-11-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Molecular determinants of cross-reactivity and potency by VH3-33 antibodies against the Plasmodium falciparum circumsporozoite protein. Cell Rep, 42, 2023
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6OXZ
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![BU of 6oxz by Molmil](/molmil-images/mine/6oxz) | HIV-1 Protease NL4-3 WT in Complex with LR2-20 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.961 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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7ZPC
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![BU of 7zpc by Molmil](/molmil-images/mine/7zpc) | CDK2 in complex 9K-DOS | Descriptor: | Cyclin-dependent kinase 2, ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide | Authors: | Watt, J.E, Martin, M.P, Noble, M.E.N. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Build-Couple-Transform: A Paradigm for Lead-like Library Synthesis with Scaffold Diversity. J.Med.Chem., 65, 2022
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8FB5
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![BU of 8fb5 by Molmil](/molmil-images/mine/8fb5) | Crystal structure of Ky15.11-S100IK Fab in complex with circumsporozoite protein KQPA peptide | Descriptor: | Circumsporozoite protein KQPA peptide, Ky15.11-SK Antibody, heavy chain, ... | Authors: | Kang, R.W, Thai, E, Julien, J.P. | Deposit date: | 2022-11-29 | Release date: | 2023-11-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Molecular determinants of cross-reactivity and potency by VH3-33 antibodies against the Plasmodium falciparum circumsporozoite protein. Cell Rep, 42, 2023
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1NES
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![BU of 1nes by Molmil](/molmil-images/mine/1nes) | STRUCTURE OF THE PRODUCT COMPLEX OF ACETYL-ALA-PRO-ALA WITH PORCINE PANCREATIC ELASTASE AT 1.65 ANGSTROMS RESOLUTION | Descriptor: | ACETYL-ALA-PRO-ALA, CALCIUM ION, ELASTASE, ... | Authors: | Meyer Junior, E.F, Radhakrishnan, R, M Cole, G, Presta, L.G. | Deposit date: | 1995-07-31 | Release date: | 1996-01-29 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of the product complex of acetyl-Ala-Pro-Ala with porcine pancreatic elastase at 1.65 A resolution. J.Mol.Biol., 189, 1986
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6M3F
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8A16
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![BU of 8a16 by Molmil](/molmil-images/mine/8a16) | Human PTPRM domains FN3-4, in spacegroup P212121 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor-type tyrosine-protein phosphatase mu, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Caroe, E, Graham, S.C, Sharpe, H.J, Deane, J.E. | Deposit date: | 2022-05-31 | Release date: | 2023-03-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Determinants of receptor tyrosine phosphatase homophilic adhesion: Structural comparison of PTPRK and PTPRM extracellular domains. J.Biol.Chem., 299, 2023
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6OXR
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![BU of 6oxr by Molmil](/molmil-images/mine/6oxr) | HIV-1 Protease NL4-3 WT in Complex with LR-82 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.035 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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1E8X
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![BU of 1e8x by Molmil](/molmil-images/mine/1e8x) | STRUCTURAL INSIGHTS INTO PHOSHOINOSITIDE 3-KINASE ENZYMATIC MECHANISM AND SIGNALLING | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, LUTETIUM (III) ION, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT | Authors: | Walker, E.H, Perisic, O, Ried, C, Stephens, L, Williams, R.L. | Deposit date: | 2000-10-03 | Release date: | 2000-10-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Determinations of Phosphoinositide 3-Kinase Inhibition by Wortmannin, Ly294002, Quercetin, Myricetin and Staurosporine Mol.Cell, 6, 2000
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6OXU
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![BU of 6oxu by Molmil](/molmil-images/mine/6oxu) | HIV-1 Protease NL4-3 WT in Complex with LR-99 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OY2
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![BU of 6oy2 by Molmil](/molmil-images/mine/6oy2) | HIV-1 Protease NL4-3 WT in Complex with LR2-25 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OYB
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6OYE
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