4D3I
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![BU of 4d3i by Molmil](/molmil-images/mine/4d3i) | Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine) | Descriptor: | 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), GLYCEROL, N-PROPANOL, ... | Authors: | Holden, J.K, Poulos, T.L. | Deposit date: | 2014-10-22 | Release date: | 2015-01-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors. J.Med.Chem., 58, 2015
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2RB2
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4EC4
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![BU of 4ec4 by Molmil](/molmil-images/mine/4ec4) | XIAP-BIR3 in complex with a potent divalent Smac mimetic | Descriptor: | (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide], 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Baculoviral IAP repeat-containing protein 4, ... | Authors: | Mastrangelo, E, Cossu, F, Bolognesi, M, Milani, M. | Deposit date: | 2012-03-26 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic. Plos One, 7, 2012
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4CFW
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![BU of 4cfw by Molmil](/molmil-images/mine/4cfw) | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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2R3W
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![BU of 2r3w by Molmil](/molmil-images/mine/2r3w) | I84V HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-08-30 | Release date: | 2008-09-02 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural and Kinetic Analysis of Pyrrolidine-Based Inhibitors of the Drug-Resistant Ile84Val Mutant of HIV-1 Protease J.Mol.Biol., 383, 2008
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4CKU
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![BU of 4cku by Molmil](/molmil-images/mine/4cku) | Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor | Descriptor: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2 | Authors: | Tars, K, Leitans, J, Jaudzems, K. | Deposit date: | 2014-01-08 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit. Acs Med.Chem.Lett., 5, 2014
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2QR9
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![BU of 2qr9 by Molmil](/molmil-images/mine/2qr9) | Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with an Oxabicyclic Derivative Compound | Descriptor: | Estrogen receptor, Nuclear receptor coactivator 2, dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate | Authors: | Nettles, K.W, Bruning, J.B. | Deposit date: | 2007-07-27 | Release date: | 2008-03-18 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
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2Y1B
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![BU of 2y1b by Molmil](/molmil-images/mine/2y1b) | Crystal structure of the E. coli outer membrane lipoprotein RcsF | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, PUTATIVE OUTER MEMBRANE PROTEIN, SIGNAL, ... | Authors: | Declercq, J.P, Leverrier, P, Boujtat, A, Collet, J.F. | Deposit date: | 2010-12-07 | Release date: | 2011-03-16 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Outer Membrane Protein Rcsf, a New Substrate for the Periplasmic Protein- Disulfide Isomerase Dsbc. J.Biol.Chem., 286, 2011
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2XYG
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![BU of 2xyg by Molmil](/molmil-images/mine/2xyg) | Caspase-3:CAS329306 | Descriptor: | CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17, N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide | Authors: | Ganesan, R, Jelakovic, S, Grutter, M.G, Mittl, P.R. | Deposit date: | 2010-11-17 | Release date: | 2011-08-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety. Acta Crystallogr.,Sect.F, 67, 2011
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4EPX
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![BU of 4epx by Molmil](/molmil-images/mine/4epx) | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sun, Q, Burke, J.P, Phan, J, Burns, M.C, Olejniczak, E.T, Waterson, A.G, Lee, T, Rossanese, O.W, Fesik, S.W. | Deposit date: | 2012-04-17 | Release date: | 2012-05-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation. Angew.Chem.Int.Ed.Engl., 51, 2012
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4EZ3
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![BU of 4ez3 by Molmil](/molmil-images/mine/4ez3) | CDK2 in complex with NSC 134199 | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Alam, R, Martin, M, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-05-02 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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4F21
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![BU of 4f21 by Molmil](/molmil-images/mine/4f21) | Crystal structure of carboxylesterase/phospholipase family protein from Francisella tularensis | Descriptor: | Carboxylesterase/phospholipase family protein, N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form | Authors: | Filippova, E.V, Minasov, G, Kuhn, M, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Winsor, J.R, Kiryukhina, O, Becker, D.P, Armoush, N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-05-07 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Large scale structural rearrangement of a serine hydrolase from Francisella tularensis facilitates catalysis. J.Biol.Chem., 288, 2013
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2F19
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![BU of 2f19 by Molmil](/molmil-images/mine/2f19) | THREE-DIMENSIONAL STRUCTURE OF TWO CRYSTAL FORMS OF FAB R19.9, FROM A MONOCLONAL ANTI-ARSONATE ANTIBODY | Descriptor: | IGG2B-KAPPA R19.9 FAB (HEAVY CHAIN), IGG2B-KAPPA R19.9 FAB (LIGHT CHAIN) | Authors: | Lascombe, M.B, Alzari, P.M, Poljak, R.J, Nisonoff, A. | Deposit date: | 1992-05-27 | Release date: | 1992-10-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Three-dimensional structure of two crystal forms of FabR19.9 from a monoclonal anti-arsonate antibody. Proc.Natl.Acad.Sci.USA, 89, 1992
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5T75
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![BU of 5t75 by Molmil](/molmil-images/mine/5t75) | Human carbonic anhydrase II G132C_C206S double mutant in complex with SA-2 | Descriptor: | 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | DuBay, K.H, Iwan, K, Osorio-Planes, L, Geissler, P, Groll, M, Trauner, D, Broichhagen, J. | Deposit date: | 2016-09-02 | Release date: | 2017-09-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity. ACS Chem. Biol., 13, 2018
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5T72
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![BU of 5t72 by Molmil](/molmil-images/mine/5t72) | Human carboanhydrase F131C_C206S double mutant in complex with 2 | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(HYDROXYMERCURY)BENZOIC ACID, 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide, ... | Authors: | DuBay, K.H, Iwan, K, Osorio-Planes, L, Geissler, P, Groll, M, Trauner, D, Broichhagen, J. | Deposit date: | 2016-09-02 | Release date: | 2017-09-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity. ACS Chem. Biol., 13, 2018
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1CGV
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5VCK
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![BU of 5vck by Molmil](/molmil-images/mine/5vck) | HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite | Descriptor: | 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide, Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Tiefenbrunn, T, Stout, C.D. | Deposit date: | 2017-03-31 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease to be published
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2GZ7
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2LH7
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![BU of 2lh7 by Molmil](/molmil-images/mine/2lh7) | X-RAY STRUCTURAL INVESTIGATION OF LEGHEMOGLOBIN. VI. STRUCTURE OF ACETATE-FERRILEGHEMOGLOBIN AT A RESOLUTION OF 2.0 ANGSTROMS (RUSSIAN) | Descriptor: | LEGHEMOGLOBIN (NITROSOBENZENE), NITROSOBENZENE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Vainshtein, B.K, Harutyunyan, E.H, Kuranova, I.P, Borisov, V.V, Sosfenov, N.I, Pavlovsky, A.G, Grebenko, A.I, Konareva, N.V. | Deposit date: | 1982-04-23 | Release date: | 1983-01-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-Ray Structural Investigation of Leghemoglobin. Vi. Structure of Acetate-Ferrileghemoglobin at a Resolution of 2.0 Angstroms (Russian) Kristallografiya, 25, 1980
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1TKX
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![BU of 1tkx by Molmil](/molmil-images/mine/1tkx) | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745 | Descriptor: | 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ... | Authors: | Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | Deposit date: | 2004-06-09 | Release date: | 2004-12-07 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2. J.Med.Chem., 47, 2004
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2HWH
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![BU of 2hwh by Molmil](/molmil-images/mine/2hwh) | HCV NS5B allosteric inhibitor complex | Descriptor: | 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE, RNA-directed RNA polymerase (NS5B) (p68) | Authors: | Yao, N. | Deposit date: | 2006-08-01 | Release date: | 2006-11-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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1TCM
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1VF3
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![BU of 1vf3 by Molmil](/molmil-images/mine/1vf3) | cGSTA1-1 in complex with glutathione conjugate of CDNB | Descriptor: | ACETIC ACID, GLUTATHIONE S-(2,4 DINITROBENZENE), Glutathione S-transferase 3 | Authors: | Lin, S.C, Lo, Y.C, Tam, M.F, Liaw, Y.C. | Deposit date: | 2004-04-07 | Release date: | 2005-08-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of chicken glutathione S-transferase A1-1 To be Published
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1HKC
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3QCR
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![BU of 3qcr by Molmil](/molmil-images/mine/3qcr) | Incomplete structural model of a human telomeric DNA quadruplex-acridine complex. | Descriptor: | Human telomeric repeat deoxyribonucleic acid, N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide], POTASSIUM ION | Authors: | Collie, G.W, Neidle, S, Parkinson, G.N. | Deposit date: | 2011-01-17 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis of telomeric RNA quadruplex-acridine ligand recognition. J.Am.Chem.Soc., 133, 2011
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