6NZV
| Crystal structure of HCV NS3/4A protease in complex with compound 12 | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | Authors: | Appleby, T.C, Taylor, J.G. | Deposit date: | 2019-02-14 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®. Bioorg.Med.Chem.Lett., 29, 2019
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3JRM
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3JSE
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3JTL
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6L30
| Crystal structure of the epithelial cell transforming 2 (ECT2) | Descriptor: | Protein ECT2 | Authors: | Chen, Z.C, Chen, M.R, Pan, H, Sun, L.F, Shi, P. | Deposit date: | 2019-10-07 | Release date: | 2020-01-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure and regulation of human epithelial cell transforming 2 protein. Proc.Natl.Acad.Sci.USA, 117, 2020
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6OC2
| CSP1-cyc(Orn6D10) | Descriptor: | Competence-stimulating peptide type 1 | Authors: | Yang, Y. | Deposit date: | 2019-03-21 | Release date: | 2020-01-08 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae. Proc.Natl.Acad.Sci.USA, 117, 2020
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6ADI
| Crystal Structures of IDH2 R140Q in complex with AG-881 | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, Isocitrate dehydrogenase [NADP], mitochondrial, ... | Authors: | Ma, R, Yun, C.H. | Deposit date: | 2018-08-01 | Release date: | 2018-09-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.969 Å) | Cite: | Crystal structures of pan-IDH inhibitor AG-881 in complex with mutant human IDH1 and IDH2 Biochem. Biophys. Res. Commun., 503, 2018
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6OZ4
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8H61
| Ketoreductase CpKR mutant - M2 | Descriptor: | Mutant M2 of ketoreductase CpKR, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Chen, C, Pan, J, Xu, J.H. | Deposit date: | 2022-10-14 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Computational redesign of a robust ketoreductase for asymmetric synthesis of enantiopure diltiazem precursor. To Be Published
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6OZ2
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7PB3
| Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii | Descriptor: | PYRROLE-2-CARBOXYLATE, Proline racemase A (AsProR) | Authors: | Najmudin, S, Pan, X.-S, McAuley, K.E, Fisher, L.M, Sanderson, M.R. | Deposit date: | 2021-07-30 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.841 Å) | Cite: | Structural and Functional analysis of the Proline Racemase (ProR) from the Gram-positive bacterium Acetoanaerobium sticklandii To Be Published
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6OBW
| CSP1-cyc(K6D10) | Descriptor: | Competence-stimulating peptide type 1 | Authors: | Yang, Y. | Deposit date: | 2019-03-21 | Release date: | 2020-01-08 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae. Proc.Natl.Acad.Sci.USA, 117, 2020
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6OC4
| CSP1-cyc(Dab6E10) | Descriptor: | Competence-stimulating peptide type 1 | Authors: | Yang, Y. | Deposit date: | 2019-03-21 | Release date: | 2020-01-08 | Last modified: | 2020-02-05 | Method: | SOLUTION NMR | Cite: | Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity inStreptococcus pneumoniae. Proc.Natl.Acad.Sci.USA, 117, 2020
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7QDL
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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7R26
| PI3K delta in complex with SD5 | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
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7R2B
| PI3Kdelta in complex with an inhibitor | Descriptor: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
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6XF4
| Crystal structure of STING REF variant in complex with E7766 | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), 1,2-ETHANEDIOL, Stimulator of interferon genes protein | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | Deposit date: | 2020-06-15 | Release date: | 2021-02-17 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity. Chemmedchem, 16, 2021
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6XF3
| Crystal structure of STING in complex with E7766 | Descriptor: | (1R,3R,15E,28R,29R,30R,31R,34R,36R,39S,41R)-29,41-difluoro-34,39-disulfanyl-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaaza-34,39-diphosphaoctacyclo[28.6.4.1~3,36~.1~28,31~.0~4,8~.0~7,12~.0~19,24~.0~23,27~]dotetraconta-5,7,9,11,15,19,21,23,25-nonaene 34,39-dioxide (non-preferred name), Stimulator of interferon genes protein | Authors: | Chen, Y, Wang, J.Y, Kim, D.-S. | Deposit date: | 2020-06-15 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | E7766, a Macrocycle-Bridged Stimulator of Interferon Genes (STING) Agonist with Potent Pan-Genotypic Activity. Chemmedchem, 16, 2021
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7B1T
| Crystal structure of BRD4(1) in complex with the inhibitor MPM6 | Descriptor: | 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE | Authors: | Huegle, M. | Deposit date: | 2020-11-25 | Release date: | 2022-06-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design. Eur.J.Med.Chem., 249, 2023
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1N7A
| RIP-Radiation-damage Induced Phasing | Descriptor: | POTASSIUM ION, RNA/DNA (5'-R(*U)-D(P*(BGM))-R(P*AP*GP*GP*U)-3'), SPERMINE | Authors: | Ravelli, R.B.G, Leiros, H.-K.S, Pan, B, Caffrey, M, McSweeney, S. | Deposit date: | 2002-11-13 | Release date: | 2003-03-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Specific Radiation-Damage Can Be Used To Solve Macromolecular Crystal Structures Structure, 11, 2003
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1OSG
| Complex between BAFF and a BR3 derived peptide presented in a beta-hairpin scaffold | Descriptor: | BR3 derived PEPTIDE, MAGNESIUM ION, Tumor necrosis factor ligand superfamily member 13B | Authors: | Gordon, N.C, Pan, B, Hymowitz, S.G, Yin, J.P, Kelley, R.F, Cochran, A.G, Yan, M, Dixit, V.M, Fairbrother, W.J, Starovasnik, M.A. | Deposit date: | 2003-03-19 | Release date: | 2003-05-27 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | BAFF/BLyS receptor 3 comprises a minimal TNF receptor-like module that encodes a highly focused ligand-binding site Biochemistry, 42, 2003
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1NBS
| Crystal structure of the specificity domain of Ribonuclease P RNA | Descriptor: | LEAD (II) ION, MAGNESIUM ION, RIBONUCLEASE P RNA | Authors: | Krasilnikov, A.S, Yang, X, Pan, T, Mondragon, A. | Deposit date: | 2002-12-03 | Release date: | 2003-02-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Crystal structure of the specificity domain of Ribonuclease P Nature, 421, 2003
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1N6J
| Structural basis of sequence-specific recruitment of histone deacetylases by Myocyte Enhancer Factor-2 | Descriptor: | 5'-D(*AP*GP*CP*TP*AP*TP*TP*TP*AP*TP*AP*AP*GP*C)-3', 5'-D(*GP*CP*TP*TP*AP*TP*AP*AP*AP*TP*AP*GP*CP*T)-3', Calcineurin-binding protein Cabin 1, ... | Authors: | Han, A, Pan, F, Stroud, J.C, Youn, H.D, Liu, J.O, Chen, L. | Deposit date: | 2002-11-11 | Release date: | 2003-11-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Sequence-specific recruitment of transcriptional co-repressor Cabin1 by myocyte enhancer factor-2 Nature, 422, 2003
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1N6X
| RIP-phasing on Bovine Trypsin | Descriptor: | BENZYLAMINE, CALCIUM ION, GLYCEROL, ... | Authors: | Ravelli, R.B.G, Leiros, H.-K.S, Pan, B, Caffrey, M, McSweeney, S. | Deposit date: | 2002-11-12 | Release date: | 2003-03-04 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Specific Radiation-Damage Can Be Used To Solve Macromolecular Crystal Structures Structure, 11, 2003
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1N6Y
| RIP-phasing on Bovine Trypsin | Descriptor: | BENZYLAMINE, CALCIUM ION, GLYCEROL, ... | Authors: | Ravelli, R.B.G, Leiros, H.-K.S, Pan, B, Caffrey, M, McSweeney, S. | Deposit date: | 2002-11-12 | Release date: | 2003-03-04 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Specific Radiation-Damage Can Be Used To Solve Macromolecular Crystal Structures Structure, 11, 2003
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