5OHH
 
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
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3PWM
 | | HIV-1 Protease Mutant L76V with Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | Authors: | Zhang, Y, Weber, I.T. | | Deposit date: | 2010-12-08 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic Contacts.
Biochemistry, 50, 2011
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3PZM
 | | Structure of the hyperthermostable endo-1,4-beta-D-mannanase from Thermotoga petrophila RKU-1 with three glycerol molecules | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Mannan endo-1,4-beta-mannosidase. Glycosyl Hydrolase family 5 | | Authors: | Santos, C.R, Meza, A.N, Paiva, J.H, Silva, J.C, Ruller, R, Prade, R.A, Squina, F.M, Murakami, M.T. | | Deposit date: | 2010-12-14 | | Release date: | 2011-12-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural characterization of a novel hyperthermostable endo-1,4-beta-D-mannanase from Thermotoga petrophila RKU-1
To be Published
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4FLG
 | | HIV-1 protease mutant I47V complexed with reaction intermediate | | Descriptor: | CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Yu, X, Shen, C.H, Weber, I.T. | | Deposit date: | 2012-06-14 | | Release date: | 2012-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
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4J5J
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4JAJ
 | | Crystal Structure of Aurora Kinase A in complex with BENZO[C][1,8]NAPHTHYRIDIN-6(5H)-ONE | | Descriptor: | Aurora kinase A, benzo[c][1,8]naphthyridin-6(5H)-one | | Authors: | Jiang, X, Josephson, K, Huck, B, Goutopoulos, A, Karra, S. | | Deposit date: | 2013-02-18 | | Release date: | 2013-05-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | SAR and evaluation of novel 5H-benzo[c][1,8]naphthyridin-6-one analogs as Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3BVB
 | | Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-01-05 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
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4JIK
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3DPD
 | | Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines | | Descriptor: | 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Ceska, T.A. | | Deposit date: | 2008-07-08 | | Release date: | 2008-08-26 | | Last modified: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-dihydro-2H-benzo[1,4]oxazines
Bioorg.Med.Chem.Lett., 18, 2008
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1RP9
 | | Crystal structure of barley alpha-amylase isozyme 1 (amy1) inactive mutant d180a in complex with acarbose | | Descriptor: | 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-amylase type 1 isozyme, ... | | Authors: | Robert, X, Haser, R, Aghajari, N. | | Deposit date: | 2003-12-03 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Oligosaccharide Binding to Barley {alpha}-Amylase 1
J.Biol.Chem., 280, 2005
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5OI8
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4FL8
 | | HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate | | Descriptor: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | | Authors: | Tie, Y.F, Shen, C.H, Weber, I.T. | | Deposit date: | 2012-06-14 | | Release date: | 2012-10-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
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4DQF
 | | Crystal Structure of (G16A/L38A) HIV-1 Protease in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, Aspartyl protease, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-02-15 | | Release date: | 2012-03-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
J.Am.Chem.Soc., 134, 2012
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4DVW
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with MAE-II-167 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide, ... | | Authors: | Kwon, Y.D, Kwong, P.D. | | Deposit date: | 2012-02-23 | | Release date: | 2013-02-27 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
Plos One, 9, 2014
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3RDP
 | | Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with N-METHYL-FHBT | | Descriptor: | 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione, SULFATE ION, Thymidine kinase | | Authors: | Pernot, L, Perozzo, R, Westermaier, Y, Martic, M, Ametamey, S, Scapozza, L. | | Deposit date: | 2011-04-01 | | Release date: | 2011-08-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 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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4DXJ
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-27 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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3R04
 | | The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors | | Descriptor: | 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1 | | Authors: | Xiang, Y, Hirth, B, Asmussen, G, Biemann, H.-P, Good, A, Fitzgerald, M, Gladysheva, T, Jancsics, K, Liu, J, Metz, M, Papoulis, A, Skerlj, R, Stepp, D.J, Wei, R.R. | | Deposit date: | 2011-03-07 | | Release date: | 2011-05-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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1NF5
 | | Crystal Structure of Lactose Synthase, Complex with Glucose | | Descriptor: | 1,2-ETHANEDIOL, Alpha-lactalbumin, CALCIUM ION, ... | | Authors: | Ramakrishnan, B, Qasba, P.K. | | Deposit date: | 2002-12-13 | | Release date: | 2002-12-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Lactose Synthase Reveals a Large Conformational Change in its Catalytic Component, the beta-1,4-galactosyltransferase
J.Mol.Biol., 310, 2001
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4DKV
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-10007 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2012-02-04 | | Release date: | 2013-03-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1847 Å) | | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study.
Antimicrob. Agents Chemother., 58, 2014
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3AID
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4DKU
 | | Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... | | Authors: | Kwon, Y.D, Debnath, A.K, Kwong, P.D. | | Deposit date: | 2012-02-04 | | Release date: | 2013-03-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4902 Å) | | Cite: | Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study.
Antimicrob. Agents Chemother., 58, 2014
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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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1S9G
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394. | | Descriptor: | 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE, 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 (2.8 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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4DWG
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-heptylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Farnesyl pyrophosphate synthase, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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1K6T
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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