2Y7Z
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![BU of 2y7z by Molmil](/molmil-images/mine/2y7z) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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2Y82
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![BU of 2y82 by Molmil](/molmil-images/mine/2y82) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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2Y81
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![BU of 2y81 by Molmil](/molmil-images/mine/2y81) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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1TTQ
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![BU of 1ttq by Molmil](/molmil-images/mine/1ttq) | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) IN THE PRESENCE OF POTASSIUM AT ROOM TEMPERATURE | Descriptor: | POTASSIUM ION, PYRIDOXAL-5'-PHOSPHATE, TRYPTOPHAN SYNTHASE | Authors: | Rhee, S, Parris, K, Ahmed, S, Miles, E.W, Davies, D.R. | Deposit date: | 1995-10-11 | Release date: | 1996-03-08 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exchange of K+ or Cs+ for Na+ induces local and long-range changes in the three-dimensional structure of the tryptophan synthase alpha2beta2 complex. Biochemistry, 35, 1996
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2Y80
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![BU of 2y80 by Molmil](/molmil-images/mine/2y80) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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4NPC
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![BU of 4npc by Molmil](/molmil-images/mine/4npc) | Crystal Structure of an Oxidoreductase, Short-Chain Dehydrogenase/Reductase Family Protein from Brucella suis | Descriptor: | ACETATE ION, Sorbitol dehydrogenase | Authors: | Dranow, D.M, Davies, D.R, Edwards, T.E, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2013-11-21 | Release date: | 2013-12-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of an Oxidoreductase, Short-Chain Dehydrogenase/Reductase Family Protein from Brucella suis To be Published
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2IFF
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4BUL
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![BU of 4bul by Molmil](/molmil-images/mine/4bul) | Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases | Descriptor: | (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one, 5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP *CP*GP*CP*AP*C)-3', 5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*TP*AP*CP*CP*TP *AP*CP*GP*GP*CP*T)-3', ... | Authors: | Miles, T.J, Hennessy, A.J, Bax, B, Brooks, G, Brown, B.S, Brown, P, Cailleau, N, Chen, D, Dabbs, S, Davies, D.T, Esken, J.M, Giordano, I, Hoover, J.L, Huang, J, Jones, G.E, Sukmar, S.K.K, Spitzfaden, C, Markwell, R.E, Minthorn, E.A, Rittenhouse, S, Gwynn, M.N, Pearson, N.D. | Deposit date: | 2013-06-20 | Release date: | 2013-08-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Novel Hydroxyl Tricyclics (E.G., Gsk966587) as Potent Inhibitors of Bacterial Type Iia Topoisomerases. Bioorg.Med.Chem.Lett., 23, 2013
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1QS4
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![BU of 1qs4 by Molmil](/molmil-images/mine/1qs4) | Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone | Descriptor: | 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE, MAGNESIUM ION, PROTEIN (HIV-1 INTEGRASE (E.C.2.7.7.49)) | Authors: | Goldgur, Y, Craigie, R, Fujiwara, T, Yoshinaga, T, Davies, D.R. | Deposit date: | 1999-06-25 | Release date: | 1999-11-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design. Proc.Natl.Acad.Sci.USA, 96, 1999
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3FH7
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3FH8
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6MBQ
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![BU of 6mbq by Molmil](/molmil-images/mine/6mbq) | Crystal structure of Mg-free wild-type KRAS (2-166) bound to GMPPNP in the state 1 conformation | Descriptor: | 1,2-ETHANEDIOL, GTPase KRas, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Dharmaiah, S, Davies, D.R, Abendroth, J, Gillette, W.G, Stephen, A.G, Simanshu, D.K. | Deposit date: | 2018-08-30 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation. Sci Rep, 9, 2019
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3FH5
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1RQD
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![BU of 1rqd by Molmil](/molmil-images/mine/1rqd) | deoxyhypusine synthase holoenzyme in its low ionic strength, high pH crystal form with the inhibitor GC7 bound in the active site | Descriptor: | 1-GUANIDINIUM-7-AMINOHEPTANE, Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | Deposit date: | 2003-12-04 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex J.Biol.Chem., 279, 2004
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3FHE
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1UBS
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![BU of 1ubs by Molmil](/molmil-images/mine/1ubs) | TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) WITH A MUTATION OF LYS 87->THR IN THE B SUBUNIT AND IN THE PRESENCE OF LIGAND L-SERINE | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SERINE, SODIUM ION, ... | Authors: | Rhee, S, Parris, K, Ahmed, S.A, Miles, E.W, Davies, D.R. | Deposit date: | 1995-12-14 | Release date: | 1996-03-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of a mutant (betaK87T) tryptophan synthase alpha2beta2 complex with ligands bound to the active sites of the alpha- and beta-subunits reveal ligand-induced conformational changes. Biochemistry, 36, 1997
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1ROZ
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![BU of 1roz by Molmil](/molmil-images/mine/1roz) | Deoxyhypusine synthase holoenzyme in its low ionic strength, high pH crystal form | Descriptor: | Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | Deposit date: | 2003-12-02 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex J.Biol.Chem., 279, 2004
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1DMA
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![BU of 1dma by Molmil](/molmil-images/mine/1dma) | DOMAIN III OF PSEUDOMONAS AERUGINOSA EXOTOXIN COMPLEXED WITH NICOTINAMIDE AND AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, EXOTOXIN A, NICOTINAMIDE | Authors: | Li, M, Dyda, F, Benhar, I, Pastan, I, Davies, D. | Deposit date: | 1995-04-28 | Release date: | 1995-09-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The crystal structure of Pseudomonas aeruginosa exotoxin domain III with nicotinamide and AMP: conformational differences with the intact exotoxin. Proc.Natl.Acad.Sci.USA, 92, 1995
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1HQO
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![BU of 1hqo by Molmil](/molmil-images/mine/1hqo) | CRYSTAL STRUCTURE OF THE NITROGEN REGULATION FRAGMENT OF THE YEAST PRION PROTEIN URE2P | Descriptor: | URE2 PROTEIN | Authors: | Umland, T.C, Taylor, K.L, Rhee, S, Wickner, R.B, Davies, D.R. | Deposit date: | 2000-12-18 | Release date: | 2001-02-14 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The crystal structure of the nitrogen regulation fragment of the yeast prion protein Ure2p. Proc.Natl.Acad.Sci.USA, 98, 2001
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1WY4
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![BU of 1wy4 by Molmil](/molmil-images/mine/1wy4) | Chicken villin subdomain HP-35, K65(NLE), N68H, pH5.1 | Descriptor: | IODIDE ION, SODIUM ION, Villin | Authors: | Chiu, T.K, Kubelka, J, Herbst-Irmer, R, Eaton, W.A, Hofrichter, J, Davies, D.R. | Deposit date: | 2005-02-04 | Release date: | 2005-05-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | High-resolution x-ray crystal structures of the villin headpiece subdomain, an ultrafast folding protein. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1YRF
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![BU of 1yrf by Molmil](/molmil-images/mine/1yrf) | Chicken villin subdomain HP-35, N68H, pH6.7 | Descriptor: | ACETATE ION, SULFATE ION, Villin | Authors: | Chiu, T.K, Kubelka, J, Herbst-Irmer, R, Eaton, W.A, Hofrichter, J, Davies, D.R. | Deposit date: | 2005-02-03 | Release date: | 2005-05-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | High-resolution x-ray crystal structures of the villin headpiece subdomain, an ultrafast folding protein. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1RLZ
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![BU of 1rlz by Molmil](/molmil-images/mine/1rlz) | Deoxyhypusine synthase holoenzyme in its high ionic strength, low pH crystal form | Descriptor: | Deoxyhypusine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Umland, T.C, Wolff, E.C, Park, M.-H, Davies, D.R. | Deposit date: | 2003-11-26 | Release date: | 2004-07-13 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A New Crystal Structure of Deoxyhypusine Synthase Reveals the Configuration of the Active Enzyme and of an Enzyme-NAD-Inhibitor Ternary Complex J.Biol.Chem., 279, 2004
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1YRI
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![BU of 1yri by Molmil](/molmil-images/mine/1yri) | Chicken villin subdomain HP-35, N68H, pH6.4 | Descriptor: | ACETATE ION, IODIDE ION, Villin | Authors: | Chiu, T.K, Kubelka, J, Herbst-Irmer, R, Eaton, W.A, Hofrichter, J, Davies, D.R. | Deposit date: | 2005-02-03 | Release date: | 2005-05-03 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | High-resolution x-ray crystal structures of the villin headpiece subdomain, an ultrafast folding protein. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1ZYM
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![BU of 1zym by Molmil](/molmil-images/mine/1zym) | AMINO TERMINAL DOMAIN OF ENZYME I FROM ESCHERICHIA COLI | Descriptor: | ENZYME I | Authors: | Liao, D.-I, Davies, D.R. | Deposit date: | 1996-05-21 | Release date: | 1996-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The first step in sugar transport: crystal structure of the amino terminal domain of enzyme I of the E. coli PEP: sugar phosphotransferase system and a model of the phosphotransfer complex with HPr. Structure, 4, 1996
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1GK5
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![BU of 1gk5 by Molmil](/molmil-images/mine/1gk5) | Solution Structure the mEGF/TGFalpha44-50 chimeric growth factor | Descriptor: | Pro-epidermal growth factor,Protransforming growth factor alpha | Authors: | Chamberlin, S.G, Brennan, L, Puddicombe, S.M, Davies, D.E, Turner, D.L. | Deposit date: | 2001-08-08 | Release date: | 2002-08-08 | Last modified: | 2018-03-28 | Method: | SOLUTION NMR | Cite: | Solution Structure of the Megf/Tgfalpha44-50 Chimeric Growth Factor. Eur.J.Biochem., 268, 2001
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