6AR5
 
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5XC6
 | | Dengue Virus 4 NS3 Helicase in complex with SSRNA SLA12 | | Descriptor: | NS3 Helicase, PHOSPHATE ION, RNA (5'-R(*AP*GP*UP*UP*GP*UP*UP*AP*GP*UP*CP*U)-3') | | Authors: | Swarbrick, C.M.D, Basavannacharya, C, Chan, K.W.K, Chan, S.A, Singh, D, Wei, N, Phoo, W.W, Luo, D, Lescar, J, Vasudevan, S.G. | | Deposit date: | 2017-03-22 | | Release date: | 2017-11-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | NS3 helicase from dengue virus specifically recognizes viral RNA sequence to ensure optimal replication
Nucleic Acids Res., 45, 2017
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2VH6
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | | Deposit date: | 2007-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
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5XC7
 | | Dengue Virus 4 NS3 Helicase D290A mutant | | Descriptor: | CHLORIDE ION, GLYCEROL, NS3 Helicase | | Authors: | Swarbrick, C.M.D, Basavannacharya, C, Chan, K.W.K, Chan, S.A, Singh, D, Wei, N, Phoo, W.W, Luo, D, Lescar, J, Vasudevan, S.G. | | Deposit date: | 2017-03-22 | | Release date: | 2017-11-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | NS3 helicase from dengue virus specifically recognizes viral RNA sequence to ensure optimal replication
Nucleic Acids Res., 45, 2017
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4COD
 | | Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA | | Descriptor: | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Encinas, L, OKeefe, H, Neu, M, Convery, M.A, McDowell, W, Mendoza-Losana, A, Pages, L.B, Castro-Pichel, J, Evindar, G. | | Deposit date: | 2014-01-28 | | Release date: | 2014-02-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha.
J.Med.Chem., 57, 2014
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5CYA
 | | Crystal structure of Arl2 GTPase-activating protein tubulin cofactor C (TBCC) | | Descriptor: | SULFATE ION, Tubulin-specific chaperone C | | Authors: | Nithianantham, S, Le, S, Seto, E, Jia, W, Leary, J, Corbett, K.D, Moore, J.K, Al-Bassam, J. | | Deposit date: | 2015-07-30 | | Release date: | 2015-08-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Tubulin cofactors and Arl2 are cage-like chaperones that regulate the soluble alpha beta-tubulin pool for microtubule dynamics.
Elife, 4, 2015
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4COE
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-01-28 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPU
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPW
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPX
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis of P1'-functionalized macrocyclic transition-state mimicking HIV-1 protease inhibitors encompassing a tertiary alcohol.
J. Med. Chem., 57, 2014
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4CPS
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CP7
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | deRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-01-31 | | Release date: | 2014-12-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPR
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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3E0D
 | | Insights into the Replisome from the Crystral Structure of the Ternary Complex of the Eubacterial DNA Polymerase III alpha-subunit | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase III subunit alpha, ... | | Authors: | Wing, R.A, Bailey, S, Steitz, T.A. | | Deposit date: | 2008-07-31 | | Release date: | 2008-09-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | Insights into the Replisome from the Structure of a Ternary Complex of the DNA Polymerase III alpha-Subunit.
J.Mol.Biol., 382, 2008
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4UUH
 | | X-ray crystal structure of human TNKS in complex with a small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, ... | | Authors: | Oliver, A.W, Rajasekaran, M.B, Pearl, L.H. | | Deposit date: | 2014-07-28 | | Release date: | 2015-07-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones as Potent and Selective Tankyrase Inhibitors
Medchemcommm, 6, 2015
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3HB4
 | | 17beta-hydroxysteroid dehydrogenase type1 complexed with E2B | | Descriptor: | 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide, Estradiol 17-beta-dehydrogenase 1 | | Authors: | Mazumdar, M, Fournier, D, Zhu, D.-W, Cadot, C, Poirier, D, Lin, S.-X. | | Deposit date: | 2009-05-04 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Binary and ternary crystal structure analyses of a novel inhibitor with 17beta-HSD type 1: a lead compound for breast cancer therapy.
Biochem.J., 424, 2009
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4HCY
 | | Structure of a eukaryotic thiaminase-I bound to the thiamin analogue 3-deazathiamin | | Descriptor: | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol, thiaminase-I | | Authors: | Kreinbring, C.A, Hubbard, P.A, Leeper, F.J, Hawksley, D, Petsko, G.A, Ringe, D. | | Deposit date: | 2012-10-01 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of a eukaryotic thiaminase I.
Proc.Natl.Acad.Sci.USA, 111, 2014
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2I18
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8HWY
 | | Ancestral imine reductase mutant N559_M6 | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ancestral imine reductase mutant N559_M6 | | Authors: | Zhu, X.X. | | Deposit date: | 2023-01-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Evolutionary insights into the stereoselectivity of imine reductases based on ancestral sequence reconstruction.
Nat Commun, 15, 2024
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2ICW
 | | Crystal structure of a complete ternary complex between TCR, superantigen, and peptide-MHC class II molecule | | Descriptor: | HLA class II histocompatibility antigen, DR alpha chain, DRB1-1 beta chain, ... | | Authors: | Wang, L, Zhao, Y, Li, H. | | Deposit date: | 2006-09-13 | | Release date: | 2007-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal structure of a complete ternary complex of TCR, superantigen and peptide-MHC.
Nat.Struct.Mol.Biol., 14, 2007
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1U72
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6U85
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4V81
 | | The crystal structure of yeast CCT reveals intrinsic asymmetry of eukaryotic cytosolic chaperonins | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, SULFATE ION, ... | | Authors: | Dekker, C, Roe, S.M, McCormack, E.A, Beuron, F, Pearl, L.H, Willison, K.R. | | Deposit date: | 2010-10-17 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | The crystal structure of yeast CCT reveals intrinsic asymmetry of eukaryotic cytosolic chaperonins.
Embo J., 30, 2011
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4HCW
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4DJA
 | | Crystal structure of a prokaryotic (6-4) photolyase PhrB from Agrobacterium Tumefaciens with an Fe-S cluster and a 6,7-dimethyl-8-ribityllumazine antenna chromophore at 1.45A resolution | | Descriptor: | 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Scheerer, P, Zhang, F, Oberpichler, I, Lamparter, T, Krauss, N. | | Deposit date: | 2012-02-01 | | Release date: | 2013-04-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of a prokaryotic (6-4) photolyase with an Fe-S cluster and a 6,7-dimethyl-8-ribityllumazine antenna chromophore.
Proc.Natl.Acad.Sci.USA, 110, 2013
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