3ST5
 
 | | Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | | Descriptor: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2011-07-08 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure.
J.Med.Chem., 54, 2011
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2FHX
 | | Pseudomonas aeruginosa SPM-1 metallo-beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, AZIDE ION, CHLORIDE ION, ... | | Authors: | Murphy, T.A, Catto, L.E, Halford, S.E, Hadfield, A.T, Minor, W, Walsh, T.R, Spencer, J. | | Deposit date: | 2005-12-27 | | Release date: | 2006-01-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of Pseudomonas aeruginosa SPM-1 Provides Insights into Variable Zinc Affinity of Metallo-beta-lactamases.
J.Mol.Biol., 357, 2006
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3NU5
 | | Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir | | Descriptor: | ACETATE ION, CHLORIDE ION, SODIUM ION, ... | | Authors: | Wang, Y.-F, Shen, C.H, Weber, I.T. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
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1ST8
 | | Crystal structure of fructan 1-exohydrolase IIa from Cichorium intybus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Verhaest, M, Van den Ende, W, De Ranter, C.J, Van Laere, A, Rabijns, A. | | Deposit date: | 2004-03-25 | | Release date: | 2005-03-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | X-ray diffraction structure of a plant glycosyl hydrolase family 32 protein: fructan 1-exohydrolase IIa of Cichorium intybus.
Plant J., 41, 2005
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3OHI
 | | Structure of Giardia fructose-1,6-biphosphate aldolase in complex with 3-hydroxy-2-pyridone | | Descriptor: | ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H)-yl}methyl)phosphonic acid, Putative fructose-1,6-bisphosphate aldolase, ZINC ION | | Authors: | Herzberg, O, Galkin, A. | | Deposit date: | 2010-08-17 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational design, synthesis and evaluation of first generation inhibitors of the Giardia lamblia fructose-1,6-biphosphate aldolase.
J.Inorg.Biochem., 105, 2010
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1TW5
 | | beta1,4-galactosyltransferase mutant M344H-Gal-T1 in complex with Chitobiose | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ramakrishnan, B, Boeggeman, E, Qasba, P.K. | | Deposit date: | 2004-06-30 | | Release date: | 2004-12-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Effect of the Met344His mutation on the conformational dynamics of bovine beta-1,4-galactosyltransferase: crystal structure of the Met344His mutant in complex with chitobiose
Biochemistry, 43, 2004
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3T1A
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3TGT
 | | Crystal structure of unliganded HIV-1 clade A/E strain 93TH057 gp120 core | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 clade A/E 93TH057 gp120 | | Authors: | Kwon, Y.D, Kwong, P.D. | | Deposit date: | 2011-08-17 | | Release date: | 2012-04-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
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2BPY
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPZ
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2BPX
 | | HIV-1 protease-inhibitor complex | | Descriptor: | HIV-1 PROTEASE, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE | | Authors: | Munshi, S, Chen, Z. | | Deposit date: | 1998-01-22 | | Release date: | 1999-02-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme.
Acta Crystallogr.,Sect.D, 54, 1998
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2XON
 | | Structure of TmCBM61 in complex with beta-1,4-galactotriose at 1.4 A resolution | | Descriptor: | 1,2-ETHANEDIOL, ARABINOGALACTAN ENDO-1,4-BETA-GALACTOSIDASE, CALCIUM ION, ... | | Authors: | Cid, M, Lodberg-Pedersen, H, Kaneko, S, Coutinho, P.M, Henrissat, B, Willats, W.G.T, Boraston, A.B. | | Deposit date: | 2010-08-20 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Recognition of the Helical Structure of Beta-1,4-Galactan by a New Family of Carbohydrate-Binding Modules.
J.Biol.Chem., 285, 2010
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1S9E
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385 | | Descriptor: | 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, POL polyprotein [Contains: Reverse transcriptase], POL polyprotein [Contains:Reverse transcriptase] | | Authors: | Das, K, Clark Jr, A.D, Ludovici, D.W, Kukla, M.J, Decorte, B, Lewi, P.J, Hughes, S.H, Janssen, P.A, Arnold, E. | | Deposit date: | 2004-02-04 | | Release date: | 2004-05-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants.
J.Med.Chem., 47, 2004
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3OXC
 | | Wild Type HIV-1 Protease with Antiviral Drug Saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, FORMIC ACID, Protease, ... | | Authors: | Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T. | | Deposit date: | 2010-09-21 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir
Proteins, 67, 2007
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3GI5
 | | Crystal structure of protease inhibitor, KB62 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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2HRQ
 | | Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Soman (GD) | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Liver carboxylesterase 1, ... | | Authors: | Fleming, C.D, Redinbo, M.R. | | Deposit date: | 2006-07-20 | | Release date: | 2007-05-01 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun.
Biochemistry, 46, 2007
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3NF6
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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2YGP
 | | WIF domain-EGF-like domain 1 Met77Trp of human Wnt inhibitory factor 1 in complex with 1,2-dipalmitoylphosphatidylcholine | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Malinauskas, T, Aricescu, A.R, Lu, W, Siebold, C, Jones, E.Y. | | Deposit date: | 2011-04-19 | | Release date: | 2011-07-13 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.222 Å) | | Cite: | Modular Mechanism of Wnt Signaling Inhibition by Wnt Inhibitory Factor 1
Nat.Struct.Mol.Biol., 18, 2011
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3NIY
 | | Crystal structure of native xylanase 10B from Thermotoga petrophila RKU-1 | | Descriptor: | ACETATE ION, Endo-1,4-beta-xylanase, SULFATE ION | | Authors: | Santos, C.R, Meza, A.N, Trindade, D.M, Ruller, R, Squina, F.M, Prade, R.A, Murakami, M.T. | | Deposit date: | 2010-06-16 | | Release date: | 2011-05-04 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Thermal-induced conformational changes in the product release area drive the enzymatic activity of xylanases 10B: Crystal structure, conformational stability and functional characterization of the xylanase 10B from Thermotoga petrophila RKU-1.
Biochem.Biophys.Res.Commun., 403, 2010
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2XIX
 | | Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | | Descriptor: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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2XJ2
 | | Protein kinase Pim-1 in complex with small molecule inhibitor | | Descriptor: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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2XIY
 | | Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | | Descriptor: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | | Deposit date: | 2010-07-01 | | Release date: | 2011-02-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
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2AID
 | | STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN | | Descriptor: | 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL, CHLORIDE ION, HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | | Authors: | Rutenber, E.E, Fauman, E.B, Keenan, R.J, Stroud, R.M. | | Deposit date: | 1997-04-17 | | Release date: | 1997-10-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design.
J.Biol.Chem., 268, 1993
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3SO9
 | | Darunavir in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | Authors: | Wang, Y, Liu, Z, Brunzelle, S.J, Kovari, L.C, Kovari, I.A. | | Deposit date: | 2011-06-30 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | The higher barrier of darunavir and tipranavir resistance for HIV-1 protease.
Biochem.Biophys.Res.Commun., 412, 2011
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3F0T
 | | Crystal structure of thymidine kinase from Herpes simplex virus type 1 in complex with N-methyl-DHBT | | Descriptor: | N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine, SULFATE ION, Thymidine kinase | | Authors: | Pernot, L, Perozzo, R, Westermaier, Y, Martic, M, Ametamey, S, Scapozza, L. | | Deposit date: | 2008-10-26 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, crystal structure, and in vitro biological evaluation of C-6 pyrimidine derivatives: new lead structures for monitoring gene expression in vivo.
Nucleosides Nucleotides Nucleic Acids, 30, 2011
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