1BDN
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2VH6
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![BU of 2vh6 by Molmil](/molmil-images/mine/2vh6) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | Deposit date: | 2007-11-19 | Release date: | 2008-12-16 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs. Bioorg.Med.Chem.Lett., 18, 2008
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2WZT
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![BU of 2wzt by Molmil](/molmil-images/mine/2wzt) | Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form | Descriptor: | ALDO-KETO REDUCTASE | Authors: | Scoble, J, McAlister, A.D, Fulton, Z, Troy, S, Byres, E, Vivian, J.P, Brammananth, R, Wilce, M.C.J, Le Nours, J, Zaker-Tabrizi, L, Coppel, R.L, Crellin, P.K, Rossjohn, J, Beddoe, T. | Deposit date: | 2009-12-03 | Release date: | 2010-02-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure and Comparative Functional Analyses of a Mycobacterium Aldo-Keto Reductase. J.Mol.Biol., 398, 2010
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1CIZ
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![BU of 1ciz by Molmil](/molmil-images/mine/1ciz) | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-04-06 | Release date: | 1999-09-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
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2WEJ
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![BU of 2wej by Molmil](/molmil-images/mine/2wej) | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | Descriptor: | CARBONIC ANHYDRASE 2, GLYCEROL, ZINC ION, ... | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | Deposit date: | 2009-03-31 | Release date: | 2009-11-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors. Chemmedchem, 4, 2009
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2WEH
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![BU of 2weh by Molmil](/molmil-images/mine/2weh) | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, CARBONIC ANHYDRASE 2, GLYCEROL, ... | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | Deposit date: | 2009-03-31 | Release date: | 2009-11-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors. Chemmedchem, 4, 2009
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2XUT
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![BU of 2xut by Molmil](/molmil-images/mine/2xut) | Crystal structure of a proton dependent oligopeptide (POT) family transporter. | Descriptor: | PROTON/PEPTIDE SYMPORTER FAMILY PROTEIN | Authors: | Newstead, S, Drew, D, Cameron, A.D, Postis, V.L, Xia, X, Fowler, P.W, Ingram, J.C, Carpenter, E.P, Sansom, M.S.P, McPherson, M.J, Baldwin, S.A, Iwata, S. | Deposit date: | 2010-10-21 | Release date: | 2010-12-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.62 Å) | Cite: | Crystal Structure of a Prokaryotic Homologue of the Mammalian Oligopeptide-Proton Symporters, Pept1 and Pept2. Embo J., 30, 2011
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2XVM
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![BU of 2xvm by Molmil](/molmil-images/mine/2xvm) | Crystal structure of the tellurite detoxification protein TehB from E. coli in complex with SAH | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, TELLURITE RESISTANCE PROTEIN TEHB | Authors: | Choudhury, H.G, Cameron, A.D, Iwata, S, Beis, K. | Deposit date: | 2010-10-26 | Release date: | 2011-02-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structure and Mechanism of the Chalcogen Detoxifying Protein Tehb from Escherichia Coli. Biochem.J., 435, 2011
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2Y37
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![BU of 2y37 by Molmil](/molmil-images/mine/2y37) | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | Descriptor: | 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T.N, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | Deposit date: | 2010-12-19 | Release date: | 2011-04-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos). Bioorg.Med.Chem.Lett., 21, 2011
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2XRU
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![BU of 2xru by Molmil](/molmil-images/mine/2xru) | AURORA-A T288E COMPLEXED WITH PHA-828300 | Descriptor: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P. | Deposit date: | 2010-09-22 | Release date: | 2010-09-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity. Bioorg.Med.Chem., 18, 2010
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2QX4
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![BU of 2qx4 by Molmil](/molmil-images/mine/2qx4) | Crystal Structure of Quinone Reductase II | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Calamini, B, Santarsiero, B.D, Boutin, J.A, Mesecar, A.D. | Deposit date: | 2007-08-10 | Release date: | 2008-09-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem.J., 413, 2008
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2F8O
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2FE8
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![BU of 2fe8 by Molmil](/molmil-images/mine/2fe8) | SARS coronavirus papain-like protease: structure of a viral deubiquitinating enzyme | Descriptor: | BROMIDE ION, Replicase polyprotein 1ab, SULFATE ION, ... | Authors: | Ratia, K, Santarsiero, B.D, Mesecar, A.D. | Deposit date: | 2005-12-15 | Release date: | 2006-03-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Severe acute respiratory syndrome coronavirus papain-like protease: Structure of a viral deubiquitinating enzyme Proc.Natl.Acad.Sci.Usa, 103, 2006
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2FCP
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![BU of 2fcp by Molmil](/molmil-images/mine/2fcp) | FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) FROM E.COLI | Descriptor: | 2-TRIDECANOYLOXY-PENTADECANOIC ACID, 3-OXO-PENTADECANOIC ACID, ACETOACETIC ACID, ... | Authors: | Hofmann, E, Ferguson, A.D, Diederichs, K, Welte, W. | Deposit date: | 1998-10-15 | Release date: | 1999-01-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Siderophore-mediated iron transport: crystal structure of FhuA with bound lipopolysaccharide. Science, 282, 1998
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4Z4R
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![BU of 4z4r by Molmil](/molmil-images/mine/4z4r) | Crystal structure of GII.10 P domain in complex with 300mM fucose | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, beta-L-fucopyranose | Authors: | Koromyslova, A.D, Leuthold, M.M, Hansman, G.S. | Deposit date: | 2015-04-02 | Release date: | 2015-05-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | The sweet quartet: Binding of fucose to the norovirus capsid. Virology, 483, 2015
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4WEJ
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![BU of 4wej by Molmil](/molmil-images/mine/4wej) | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam | Descriptor: | (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.045 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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4WIB
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![BU of 4wib by Molmil](/molmil-images/mine/4wib) | Crystal structure of Magnesium transporter MgtE | Descriptor: | CALCIUM ION, Magnesium transporter MgtE | Authors: | Takeda, H, Hattori, M, Nishizawa, T, Yamashita, K, Shah, S.T.A, Caffrey, M, Maturana, A.D, Ishitani, R, Nureki, O. | Deposit date: | 2014-09-25 | Release date: | 2014-12-03 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for ion selectivity revealed by high-resolution crystal structure of Mg(2+) channel MgtE Nat Commun, 5, 2014
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6R1B
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![BU of 6r1b by Molmil](/molmil-images/mine/6r1b) | Crystal structure of UgpB from Mycobacterium tuberculosis in complex with glycerophosphocholine | Descriptor: | 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM, GLYCEROL, MAGNESIUM ION, ... | Authors: | Fenn, J, Nepravishta, R, Guy, C.S, Harrison, J, Angulo, J, Cameron, A.D, Fullam, E. | Deposit date: | 2019-03-14 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.27000213 Å) | Cite: | Structural Basis of Glycerophosphodiester Recognition by theMycobacterium tuberculosisSubstrate-Binding Protein UgpB. Acs Chem.Biol., 14, 2019
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4Z4T
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![BU of 4z4t by Molmil](/molmil-images/mine/4z4t) | Crystal structure of GII.10 P domain in complex with 75mM fucose | Descriptor: | 1,2-ETHANEDIOL, Capsid protein, NITRATE ION, ... | Authors: | Koromyslova, A.D, Leuthold, M.M, Hansman, G.S. | Deposit date: | 2015-04-02 | Release date: | 2015-05-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The sweet quartet: Binding of fucose to the norovirus capsid. Virology, 483, 2015
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4WHA
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![BU of 4wha by Molmil](/molmil-images/mine/4wha) | Lipoxygenase-1 (soybean) L546A/L754A mutant | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FE (III) ION, ... | Authors: | Scouras, A.D, Carr, C.A.M, Hu, S, Klinman, J.P. | Deposit date: | 2014-09-21 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation. J.Am.Chem.Soc., 136, 2014
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4WEL
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![BU of 4wel by Molmil](/molmil-images/mine/4wel) | Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176 | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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6RVV
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![BU of 6rvv by Molmil](/molmil-images/mine/6rvv) | Structure of left-handed protein cage consisting of 24 eleven-membered ring proteins held together by gold (I) bridges. | Descriptor: | GOLD ION, Transcription attenuation protein MtrB | Authors: | Malay, A.D, Miyazaki, N, Biela, A.P, Iwasaki, K, Heddle, J.G. | Deposit date: | 2019-06-03 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | An ultra-stable gold-coordinated protein cage displaying reversible assembly. Nature, 569, 2019
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4L1P
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4X7F
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4WEK
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![BU of 4wek by Molmil](/molmil-images/mine/4wek) | Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam | Descriptor: | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid, Penicillin-binding protein 3 | Authors: | Ferguson, A.D. | Deposit date: | 2014-09-10 | Release date: | 2015-04-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3. Acs Med.Chem.Lett., 6, 2015
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