3EL1
| Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
3EDH
| |
3EKY
| Crystal Structure of wild-type HIV protease in complex with the inhibitor, Atazanavir | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
3EL9
| Crystal structure of atazanavir (ATV) in complex with a multidrug HIV-1 protease (V82T/I84V) | Descriptor: | (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, ACETATE ION, ... | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | Deposit date: | 2008-09-21 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
3ENE
| Complex of PI3K gamma with an inhibitor | Descriptor: | 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Apsel, B, Blair, J.A, Gonzalez, B.Z, Nazif, T.M, Feldman, M.E, Williams, R.L, Shokat, K.M, Knight, Z.A. | Deposit date: | 2008-09-25 | Release date: | 2008-10-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases Nat.Chem.Biol., 4, 2008
|
|
3EL4
| Crystal structure of inhibitor saquinavir (SQV) complexed with the multidrug HIV-1 protease variant L63P/V82T/I84V | 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, ACETATE ION, Protease | Authors: | Prabu-Jeyabalan, M, King, N, Schiffer, C. | Deposit date: | 2008-09-19 | Release date: | 2009-09-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
|
|
3F4X
| Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules make the difference | Descriptor: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2008-11-03 | Release date: | 2009-03-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Carbonic anhydrase inhibitors. Comparison of chlorthalidone and indapamide X-ray crystal structures in adducts with isozyme II: when three water molecules and the keto-enol tautomerism make the difference. J.Med.Chem., 52, 2009
|
|
3FNQ
| Crystal structure of schistosoma purine nucleoside phosphorylase in complex with hypoxanthine | Descriptor: | DIMETHYL SULFOXIDE, HYPOXANTHINE, Purine-nucleoside phosphorylase, ... | Authors: | Castilho, M.S, Pereira, H.M, Garratt, R.C, Oliva, G. | Deposit date: | 2008-12-26 | Release date: | 2009-02-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Adenosine binding to low-molecular-weight purine nucleoside phosphorylase: the structural basis for recognition based on its complex with the enzyme from Schistosoma mansoni. Acta Crystallogr.,Sect.D, 66, 2010
|
|
3F1V
| E. coli Beta Sliding Clamp, 148-153 Ala Mutant | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA polymerase III subunit beta | Authors: | Cody, V. | Deposit date: | 2008-10-28 | Release date: | 2009-09-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Sliding clamp-DNA interactions are required for viability and contribute to DNA polymerase management in Escherichia coli. J.Mol.Biol., 387, 2009
|
|
3DN5
| Aldose Reductase in complex with novel biarylic inhibitor | Descriptor: | 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Klebe, G. | Deposit date: | 2008-07-01 | Release date: | 2009-04-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Based Optimization of Aldose Reductase Inhibitors Originating from Virtual Screening Chemmedchem, 4, 2009
|
|
3DLE
| |
3DM2
| Crystal structure of HIV-1 K103N mutant reverse transcriptase in complex with GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-06-30 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
|
|
3DWH
| |
3DLG
| Crystal structure of hiv-1 reverse transcriptase in complex with GW564511. | Descriptor: | N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide, P51 RT, PHOSPHATE ION, ... | Authors: | Ren, J, Chamberlain, P.P, Stammers, D.K. | Deposit date: | 2008-06-27 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
|
|
3DOL
| Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with GW695634. | Descriptor: | N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ... | Authors: | Chamberlain, P.P, Ren, J, Stammers, D.K. | Deposit date: | 2008-07-04 | Release date: | 2008-08-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J.Med.Chem., 51, 2008
|
|
3FAZ
| Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase in complex with inosine | Descriptor: | INOSINE, Purine-nucleoside phosphorylase, SULFATE ION | Authors: | Pereira, H.M, Garratt, R.C, Oliva, G. | Deposit date: | 2008-11-18 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Adenosine binding to low-molecular-weight purine nucleoside phosphorylase: the structural basis for recognition based on its complex with the enzyme from Schistosoma mansoni. Acta Crystallogr.,Sect.D, 66, 2010
|
|
3FL5
| Protein kinase CK2 in complex with the inhibitor Quinalizarin | Descriptor: | 1,2,5,8-tetrahydroxyanthracene-9,10-dione, Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER | Authors: | Mazzorana, M, Franchin, C, Battistutta, R. | Deposit date: | 2008-12-18 | Release date: | 2009-08-18 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2 Biochem.J., 421, 2009
|
|
3FTQ
| |
3EL5
| |
3EDG
| |
3CFQ
| |
3GI6
| Crystal structure of protease inhibitor, AD78 in complex with wild type HIV-1 protease | Descriptor: | (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-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 (1.84 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
|
|
3FUR
| Crystal Structure of PPARg in complex with INT131 | Descriptor: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide, CHLORIDE ION, Nuclear receptor coactivator 1, ... | Authors: | Wang, Z, Liu, J, Walker, N. | Deposit date: | 2009-01-14 | Release date: | 2009-06-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | INT131: a selective modulator of PPAR gamma. J.Mol.Biol., 386, 2009
|
|
3FVL
| Crystallogic studies on the Complex of Carboxypeptidase A with inhibitors using alpha-hydroxy ketone as zinc-binding group | Descriptor: | (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid, Carboxypeptidase A1, ZINC ION | Authors: | Wang, S.F, Jin, J.-Y, Tian, G.R. | Deposit date: | 2009-01-16 | Release date: | 2010-01-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Optical 2-benzyl-5-hydroxy4oxopentanoic acids against carboxypeptidase A: Synthesis, kinetic evaluation and X-ray crystallographic study CHIN.CHEM.LETT., 21, 2010
|
|
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
|
|