5G5W
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![BU of 5g5w by Molmil](/molmil-images/mine/5g5w) | Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide, GLUCOCORTICOID RECEPTOR, ... | Authors: | Hemmerling, M, Edman, K, Lepisto, M, Eriksson, A, Ivanova, S, Dahmen, J, Rehwinkel, H, Berger, M, Hendrickx, R, Dearman, M, Jellesmark-Jensen, T, Wissler, L, Hansson, T. | Deposit date: | 2016-06-08 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Indazole Ethers as Novel, Potent, Non-Steroidal Glucocorticoid Receptor Modulators. Bioorg.Med.Chem.Lett., 26, 2017
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3BYI
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![BU of 3byi by Molmil](/molmil-images/mine/3byi) | Crystal structure of human Rho GTPase activating protein 15 (ARHGAP15) | Descriptor: | Rho GTPase activating protein 15 | Authors: | Shrestha, L, Tickle, J, Elkins, J, Burgess-Brown, N, Johansson, C, Papagrigoriou, E, Kavanagh, K, Pike, A.C.W, Ugochukwu, E, Uppenberg, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Doyle, D, Structural Genomics Consortium (SGC) | Deposit date: | 2008-01-16 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal Structure of Human Rho GTPase Activating Protein 15 (ARHGAP15). To be Published
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1H1N
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2H6M
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![BU of 2h6m by Molmil](/molmil-images/mine/2h6m) | An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors | Descriptor: | N-ACETYL-LEUCYL-ALANYL-ALANYL-(N,N-DIMETHYL)-GLUTAMINE-(1,4-DIOXO-3,4-DIHYDRO-1H-PHTHALAZIN-2-YL)METHYLKETONE INHIBITOR, N-[(BENZYLOXY)CARBONYL]-L-ALANINE, Picornain 3C | Authors: | Yin, J, Cherney, M.M, Bergmann, E.M, James, M.N. | Deposit date: | 2006-05-31 | Release date: | 2006-08-08 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An episulfide cation (thiiranium ring) trapped in the active site of HAV 3C proteinase inactivated by peptide-based ketone inhibitors. J.Mol.Biol., 361, 2006
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8AQW
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![BU of 8aqw by Molmil](/molmil-images/mine/8aqw) | BA.4/5 SARS-CoV-2 Spike bound to mouse ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-15 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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1GXC
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![BU of 1gxc by Molmil](/molmil-images/mine/1gxc) | FHA domain from human Chk2 kinase in complex with a synthetic phosphopeptide | Descriptor: | SERINE/THREONINE-PROTEIN KINASE CHK2, SYNTHETIC PHOSPHOPEPTIDE | Authors: | Li, J, Williams, B.L, Haire, L.F, Goldberg, M, Wilker, E, Durocher, D, Yaffe, M.B, Jackson, S.P, Smerdon, S.J. | Deposit date: | 2002-04-02 | Release date: | 2002-06-13 | Last modified: | 2016-12-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Functional Versatility of the Fha Domain in DNA-Damage Signaling by the Tumor Suppressor Kinase Chk2 Mol.Cell, 9, 2002
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3DVZ
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![BU of 3dvz by Molmil](/molmil-images/mine/3dvz) | Crystal Structure of the Sarcin/Ricin Domain from E. coli 23 S rRNA | Descriptor: | GLYCEROL, Sarcin/Ricin Domain from E. Coli 23 S rRNA | Authors: | Olieric, V, Rieder, U, Lang, K, Serganov, A, Schulze-Briese, C, Micura, R, Dumas, P, Ennifar, E. | Deposit date: | 2008-07-21 | Release date: | 2009-03-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A fast selenium derivatization strategy for crystallization and phasing of RNA structures. Rna, 15, 2009
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1H0I
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![BU of 1h0i by Molmil](/molmil-images/mine/1h0i) | Complex of a chitinase with the natural product cyclopentapeptide argifin from Gliocladium | Descriptor: | ARGIFIN, CHITINASE B, GLYCEROL, ... | Authors: | Houston, D.R, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F. | Deposit date: | 2002-06-19 | Release date: | 2002-06-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate Proc.Natl.Acad.Sci.USA, 99, 2002
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2WKK
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![BU of 2wkk by Molmil](/molmil-images/mine/2wkk) | Identification of the glycan target of the nematotoxic fungal galectin CGL2 in Caenorhabditis elegans | Descriptor: | GALECTIN-2, GLYCEROL, MAGNESIUM ION, ... | Authors: | Butschi, A, Titz, A, Waelti, M, Olieric, V, Paschinger, K, Xiaoqiang, G, Seeberger, P.H, Wilson, I.B.H, Aebi, M, Hengartner, M.O, Kuenzler, M. | Deposit date: | 2009-06-14 | Release date: | 2010-01-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Caenorhabditis Elegans N-Glycan Core Beta-Galactoside Confers Sensitivity Towards Nematotoxic Fungal Galectin Cgl2. Plos Pathog., 6, 2010
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6ZFX
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![BU of 6zfx by Molmil](/molmil-images/mine/6zfx) | hSARM1 GraFix-ed | Descriptor: | (~{E})-4-methylnon-4-enedial, NAD(+) hydrolase SARM1 | Authors: | Sporny, M, Guez-Haddad, J, Khazma, T, Yaron, A, Dessau, M, Mim, C, Isupov, M.N, Zalk, R, Hons, M, Opatowsky, Y. | Deposit date: | 2020-06-18 | Release date: | 2020-11-18 | Last modified: | 2022-11-09 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Structural basis for SARM1 inhibition and activation under energetic stress. Elife, 9, 2020
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2X0W
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![BU of 2x0w by Molmil](/molmil-images/mine/2x0w) | STRUCTURE OF THE P53 CORE DOMAIN MUTANT Y220C BOUND TO 5,6-dimethoxy- 2-methylbenzothiazole | Descriptor: | 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Kaar, J.L, Basse, N, Joerger, A.C, Fersht, A.R. | Deposit date: | 2009-12-17 | Release date: | 2010-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Toward the Rational Design of P53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant. Chem.Biol., 17, 2010
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1HA8
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3GD6
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![BU of 3gd6 by Molmil](/molmil-images/mine/3gd6) | Crystal structure of divergent enolase from Oceanobacillus iheyensis complexed with phosphate | Descriptor: | Muconate cycloisomerase, PHOSPHATE ION | Authors: | Fedorov, A.A, Fedorov, E.V, Sauder, J.M, Burley, S.K, Gerlt, J.A, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2009-02-23 | Release date: | 2009-03-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of divergent enolase from Oceanobacillus iheyensis complexed with phosphate. To be Published
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1H0G
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![BU of 1h0g by Molmil](/molmil-images/mine/1h0g) | Complex of a chitinase with the natural product cyclopentapeptide argadin from Clonostachys | Descriptor: | Argadin, CHITINASE B, GLYCEROL | Authors: | Houston, D, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F. | Deposit date: | 2002-06-19 | Release date: | 2002-06-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate Proc.Natl.Acad.Sci.USA, 99, 2002
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6Z7N
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![BU of 6z7n by Molmil](/molmil-images/mine/6z7n) | The atomic structure of HAdV-F41 at pH 7.4 | Descriptor: | Core-capsid bridging protein, Fiber protein, Hexon protein, ... | Authors: | Carlson, L.-A, Rafie, K. | Deposit date: | 2020-05-31 | Release date: | 2021-02-10 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.77 Å) | Cite: | The structure of enteric human adenovirus 41-A leading cause of diarrhea in children. Sci Adv, 7, 2021
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1P8J
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![BU of 1p8j by Molmil](/molmil-images/mine/1p8j) | CRYSTAL STRUCTURE OF THE PROPROTEIN CONVERTASE FURIN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, DECANOYL-ARG-VAL-LYS-ARG-CHLOROMETHYLKETONE INHIBITOR, ... | Authors: | Henrich, S, Cameron, A, Bourenkov, G.P, Kiefersauer, R, Huber, R, Lindberg, I, Bode, W, Than, M.E. | Deposit date: | 2003-05-07 | Release date: | 2003-07-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Crystal Structure of the Proprotein Processing Proteinase Furin Explains its Stringent Specificity Nat.Struct.Biol., 10, 2003
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5G3L
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![BU of 5g3l by Molmil](/molmil-images/mine/5g3l) | ESCHERICHIA COLI HEAT LABILE ENTEROTOXIN TYPE IIB B-PENTAMER COMPLEXED WITH SIALYLATED SUGAR | Descriptor: | HEAT-LABILE ENTEROTOXIN IIB, B CHAIN, N-acetyl-alpha-neuraminic acid, ... | Authors: | Zalem, D, Benktander, J, Ribeiro, J.P, Varrot, A, Lebens, M, Imberty, A, Teneberg, S. | Deposit date: | 2016-04-29 | Release date: | 2016-09-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Biochemical and Structural Characterization of the Novel Sialic Acid-Binding Site of Escherichia Coli Heat-Labile Enterotoxin Lt-Iib. Biochem.J., 473, 2016
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1CQA
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![BU of 1cqa by Molmil](/molmil-images/mine/1cqa) | BIRCH POLLEN PROFILIN | Descriptor: | PROFILIN | Authors: | Fedorov, A.A, Ball, T, Mahoney, N.M, Valenta, R, Almo, S.C. | Deposit date: | 1996-07-26 | Release date: | 1997-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The molecular basis for allergen cross-reactivity: crystal structure and IgE-epitope mapping of birch pollen profilin. Structure, 5, 1997
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1GNS
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![BU of 1gns by Molmil](/molmil-images/mine/1gns) | SUBTILISIN BPN' | Descriptor: | ACETONE, SUBTILISIN BPN' | Authors: | Almog, O, Gallagher, D.T, Ladner, J.E, Strausberg, S, Alexander, P. | Deposit date: | 2001-10-06 | Release date: | 2002-06-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis of Thermostability. Analysis of Stabilizing Mutations in Subtilisin Bpn'. J.Biol.Chem., 277, 2002
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1GVK
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![BU of 1gvk by Molmil](/molmil-images/mine/1gvk) | Porcine pancreatic elastase acyl enzyme at 0.95 A resolution | Descriptor: | CALCIUM ION, ELASTASE 1, PEPTIDE INHIBITOR, ... | Authors: | Katona, G, Wilmouth, R.C, Wright, P.A, Berglund, G.I, Hajdu, J, Neutze, R, Schofield, C.J. | Deposit date: | 2002-02-14 | Release date: | 2002-07-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | X-Ray Structure of a Serine Protease Acyl-Enzyme Complex at 0.95-A Resolution. J.Biol.Chem., 277, 2002
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1GXD
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![BU of 1gxd by Molmil](/molmil-images/mine/1gxd) | proMMP-2/TIMP-2 complex | Descriptor: | 72 KDA TYPE IV COLLAGENASE, CALCIUM ION, METALLOPROTEINASE INHIBITOR 2, ... | Authors: | Morgunova, E, Tuuttila, A, Bergmann, U, Tryggvason, K. | Deposit date: | 2002-04-02 | Release date: | 2002-07-09 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Insight Into the Complex Formation of Latent Matrix Metalloproteinase 2 with Tissue Inhibitor of Metalloproteinase 2 Proc.Natl.Acad.Sci.USA, 99, 2002
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1I3Q
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![BU of 1i3q by Molmil](/molmil-images/mine/1i3q) | RNA POLYMERASE II CRYSTAL FORM I AT 3.1 A RESOLUTION | Descriptor: | DNA-DIRECTED RNA POLYMERASE II 13.6KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.2KD POLYPEPTIDE, DNA-DIRECTED RNA POLYMERASE II 14.5KD POLYPEPTIDE, ... | Authors: | Cramer, P, Bushnell, D.A, Kornberg, R.D. | Deposit date: | 2001-02-15 | Release date: | 2001-04-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis of transcription: RNA polymerase II at 2.8 angstrom resolution. Science, 292, 2001
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8B20
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![BU of 8b20 by Molmil](/molmil-images/mine/8b20) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1Z
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![BU of 8b1z by Molmil](/molmil-images/mine/8b1z) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1W
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![BU of 8b1w by Molmil](/molmil-images/mine/8b1w) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | Deposit date: | 2022-09-12 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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