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
| 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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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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1TTP
| TRYPTOPHAN SYNTHASE (E.C.4.2.1.20) IN THE PRESENCE OF CESIUM, ROOM TEMPERATURE | Descriptor: | CESIUM 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: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 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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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: | 2011-07-13 | 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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2F4K
| Chicken villin subdomain HP-35, K65(NLE), N68H, K70(NLE), PH9 | Descriptor: | Villin-1 | Authors: | Chiu, T.K, Davies, D.R, Kubelka, J, Hofrichter, J, Eaton, W.A. | Deposit date: | 2005-11-23 | Release date: | 2006-04-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Sub-microsecond Protein Folding. J.Mol.Biol., 359, 2006
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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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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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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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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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1D3R
| CRYSTAL STRUCTURE OF TRIPLEX DNA | Descriptor: | DNA (5'-D(*CP*(BRU)P*CP*CP*(BRU)P*CP*CP*GP*CP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*GP*CP*GP*GP*AP*G)-3') | Authors: | Rhee, S, Han, Z.-J, Liu, K, Todd Miles, H.T, Davies, D.R. | Deposit date: | 1999-09-30 | Release date: | 2000-01-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of a triple helical DNA with a triplex-duplex junction. Biochemistry, 38, 1999
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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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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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1BIU
| HIV-1 INTEGRASE CORE DOMAIN COMPLEXED WITH MG++ | Descriptor: | HIV-1 INTEGRASE, MAGNESIUM ION | Authors: | Goldgur, Y, Dyda, F, Hickman, A.B, Jenkins, T.M, Craigie, R, Davies, D.R. | Deposit date: | 1998-06-19 | Release date: | 1998-08-19 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium. Proc.Natl.Acad.Sci.USA, 95, 1998
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1DHS
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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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2TGI
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1CI4
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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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2TRS
| CRYSTAL STRUCTURES OF MUTANT (BETAK87T) TRYPTOPHAN SYNTHASE ALPHA2 BETA2 COMPLEX WITH LIGANDS BOUND TO THE ACTIVE SITES OF THE ALPHA AND BETA SUBUNITS REVEAL LIGAND-INDUCED CONFORMATIONAL CHANGES | Descriptor: | INDOLE-3-PROPANOL PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE, ... | Authors: | Rhee, S, Parris, K.D, Hyde, C.C, Ahmed, S.A, Miles, E.W, Davies, D.R. | Deposit date: | 1997-01-07 | Release date: | 1997-04-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.04 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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2TSY
| CRYSTAL STRUCTURES OF MUTANT (BETAK87T) TRYPTOPHAN SYNTHASE ALPHA2 BETA2 COMPLEX WITH LIGANDS BOUND TO THE ACTIVE SITES OF THE ALPHA AND BETA SUBUNITS REVEAL LIGAND-INDUCED CONFORMATIONAL CHANGES | Descriptor: | SN-GLYCEROL-3-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE, ... | Authors: | Rhee, S, Parris, K.D, Hyde, C.C, Ahmed, S.A, Miles, E.W, Davies, D.R. | Deposit date: | 1997-01-03 | Release date: | 1997-04-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 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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2TYS
| CRYSTAL STRUCTURES OF MUTANT (BETAK87T) TRYPTOPHAN SYNTHASE ALPHA2 BETA2 COMPLEX WITH LIGANDS BOUND TO THE ACTIVE SITES OF THE ALPHA AND BETA SUBUNITS REVEAL LIGAND-INDUCED CONFORMATIONAL CHANGES | Descriptor: | SODIUM ION, TRYPTOPHAN SYNTHASE, [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE | Authors: | Rhee, S, Parris, K.D, Hyde, C.C, Ahmed, S.A, Miles, E.W, Davies, D.R. | Deposit date: | 1997-01-08 | Release date: | 1997-04-01 | Last modified: | 2024-02-21 | 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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1M4P
| Structure of the Tsg101 UEV domain in complex with a HIV-1 PTAP "late domain" peptide, DYANA Ensemble | Descriptor: | Gag Polyprotein, Tumor Susceptibility gene 101 protein | Authors: | Pornillos, O, Alam, S.L, Davis, D.R, Sundquist, W.I. | Deposit date: | 2002-07-03 | Release date: | 2002-11-06 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Structure of the Tsg101 UEV domain in complex with the PTAP motif of the HIV-1 p6 protein Nat.Struct.Biol., 9, 2002
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1M4Q
| STRUCTURE OF THE TSG101 UEV DOMAIN IN COMPLEX WITH A HIV-1 PTAP "LATE DOMAIN" PEPTIDE, CNS ENSEMBLE | Descriptor: | Gag Polyprotein, Tumor Susceptibility gene 101 protein | Authors: | Pornillos, O, Alam, S.L, Davis, D.R, Sundquist, W.I. | Deposit date: | 2002-07-03 | Release date: | 2002-11-06 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Structure of the Tsg101 UEV domain in complex with the PTAP motif of the HIV-1 p6 protein Nat.Struct.Biol., 9, 2002
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7UE1
| HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Integrase, SULFATE ION | Authors: | Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H. | Deposit date: | 2022-03-21 | Release date: | 2023-03-22 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants. Sci Adv, 9, 2023
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