3SUE
 
 | | Crystal structure of NS3/4A protease variant R155K in complex with MK-5172 | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-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, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-19 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
3SUF
 | | Crystal structure of NS3/4A protease variant D168A in complex with MK-5172 | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-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]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
3MZ6
 | | Crystal structure of D101L Fe2+ HDAC8 complexed with M344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, FE (II) ION, Histone deacetylase 8, ... | | Authors: | Dowling, D.P, Gattis, S.G, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2010-05-11 | | Release date: | 2010-06-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of metal-substituted human histone deacetylase 8 provide mechanistic inferences on biological function.
Biochemistry, 49, 2010
|
|
3SV7
 | | Crystal structure of NS3/4A protease variant R155K in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-12 | | Release date: | 2012-09-05 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
1ZNH
 | | Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex | | Descriptor: | CADMIUM ION, Major Urinary Protein, OCTAN-1-OL | | Authors: | Malham, R, Johnstone, S, Bingham, R.J, Barratt, E, Phillips, S.E, Laughton, C.A, Homans, S.W. | | Deposit date: | 2005-05-11 | | Release date: | 2005-12-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.
J.Am.Chem.Soc., 127, 2005
|
|
3MZ7
 | | Crystal structure of D101L Co2+ HDAC8 complexed with M344 | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, COBALT (II) ION, GLYCEROL, ... | | Authors: | Dowling, D.P, Gattis, S.G, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2010-05-11 | | Release date: | 2010-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of metal-substituted human histone deacetylase 8 provide mechanistic inferences on biological function.
Biochemistry, 49, 2010
|
|
6UJS
 | | P-glycoprotein mutant-F728A and C952A-with BDE100 | | Descriptor: | 2,4-dibromophenyl 2,4,6-tribromophenyl ether, ATP-dependent translocase ABCB1 | | Authors: | Aller, S.G, Le, C.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.17 Å) | | Cite: | Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein.
Iucrj, 7, 2020
|
|
6UKW
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 10 | | Descriptor: | 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
|
|
3SU2
 | | Crystal structure of NS3/4A protease variant A156T in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
6UJN
 | | P-glycoprotein mutant-C952A-with BDE100 | | Descriptor: | 2,4-dibromophenyl 2,4,6-tribromophenyl ether, ATP-dependent translocase ABCB1 | | Authors: | Aller, S.G, Le, C.A. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.98 Å) | | Cite: | Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein.
Iucrj, 7, 2020
|
|
6UKY
 | | STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 12 | | Descriptor: | 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid, fusion protein of Ubiquitin-like protein SMT3 and Stimulator of interferon protein c-terminal domain | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-10-06 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An orally available non-nucleotide STING agonist with antitumor activity.
Science, 369, 2020
|
|
1ZHQ
 | | Crystal structure of apo MVL | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, mannan-binding lectin | | Authors: | Williams, D.C, Lee, J.Y, Cai, M, Bewley, C.A, Clore, G.M. | | Deposit date: | 2005-04-26 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of the HIV-1 Inhibitory Cyanobacterial Protein MVL Free and Bound to Man3GlcNAc2: STRUCTURAL BASIS FOR SPECIFICITY AND HIGH-AFFINITY BINDING TO THE CORE PENTASACCHARIDE FROM N-LINKED OLIGOMANNOSIDE.
J.Biol.Chem., 280, 2005
|
|
3SV6
 | | Crystal structure of NS3/4A protease in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, GLYCEROL, NS3 protease, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-12 | | Release date: | 2012-09-05 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
6UD0
 | | Solution-state NMR structural ensemble of human Tsg101 UEV in complex with K63-linked diubiquitin | | Descriptor: | Tumor susceptibility gene 101 protein, Ubiquitin | | Authors: | Strickland, M, Watanabe, S, Bonn, S.M, Camara, C.M, Fushman, D, Carter, C.A, Tjandra, N. | | Deposit date: | 2019-09-18 | | Release date: | 2021-03-17 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Tsg101/ESCRT-I Recruitment Regulated by the Dual Binding Modes of K63-Linked Diubiquitin
Structure, 2021
|
|
3MXE
 | | Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
|
|
6WEX
 | | Crystal Structure of Broadly Neutralizing Antibody 3I14-D93N Mutant Bound to the Influenza A H6 Hemagglutinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ... | | Authors: | Harshbarger, W.D, Lockbaum, G.J, Deming, D.T, Attatippaholkun, N, Schiffer, C.A, Marasco, W.A. | | Deposit date: | 2020-04-03 | | Release date: | 2020-11-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.49 Å) | | Cite: | Unique structural solution from a V H 3-30 antibody targeting the hemagglutinin stem of influenza A viruses.
Nat Commun, 12, 2021
|
|
5J8D
 | | Structure of nitroreductase from E. cloacae complexed with nicotinic acid adenine dinucleotide | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINIC ACID ADENINE DINUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Haynes, C.A, Koder, R.L, Miller, A.F, Rodgers, D.W. | | Deposit date: | 2016-04-07 | | Release date: | 2017-05-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mechanism-Informed Refinement Reveals Altered Substrate-Binding Mode for Catalytically Competent Nitroreductase.
Structure, 25, 2017
|
|
3OTH
 | | Crystal Structure of CalG1, Calicheamicin Glycostyltransferase, TDP and calicheamicin alpha3I bound form | | Descriptor: | CalG1, Calicheamicin alpha3I, THYMIDINE-5'-DIPHOSPHATE | | Authors: | Chang, A, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2010-09-11 | | Release date: | 2010-12-15 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Complete set of glycosyltransferase structures in the calicheamicin biosynthetic pathway reveals the origin of regiospecificity.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
3OXX
 | | Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease 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, 1,2-ETHANEDIOL, ... | | Authors: | Schiffer, C.A, Bandaranayake, R.M. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
|
|
3REL
 | |
6WJY
 | | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A | | Descriptor: | 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A, Neumann, L. | | Deposit date: | 2020-04-14 | | Release date: | 2020-08-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
|
|
1ZBY
 | | High-Resolution Crystal Structure of Native (Resting) Cytochrome c Peroxidase (CcP) | | Descriptor: | Cytochrome c peroxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bonagura, C.A, Bhaskar, B, Shimizu, H, Li, H, Sundaramoorthy, M, McRee, D.E, Goodin, D.B, Poulos, T.L. | | Deposit date: | 2005-04-09 | | Release date: | 2005-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution crystal structures and spectroscopy of native and compound I cytochrome c peroxidase
Biochemistry, 42, 2003
|
|
3OTG
 | | Crystal Structure of CalG1, Calicheamicin Glycostyltransferase, TDP bound form | | Descriptor: | CHLORIDE ION, CalG1, THYMIDINE-5'-DIPHOSPHATE | | Authors: | Chang, A, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2010-09-11 | | Release date: | 2010-12-15 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Complete set of glycosyltransferase structures in the calicheamicin biosynthetic pathway reveals the origin of regiospecificity.
Proc.Natl.Acad.Sci.USA, 108, 2011
|
|
1ZGV
 | | Thrombin in complex with an oxazolopyridine inhibitor 2 | | Descriptor: | Hirudin, N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE, Thrombin | | Authors: | Deng, J.Z, McMasters, D.R, Rabbat, P.M, Williams, P.D, Coburn, C.A, Yan, Y, Kuo, L.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Strulovici, B, Vacca, J.P, Lyle, T.A, Burgey, C.S. | | Deposit date: | 2005-04-22 | | Release date: | 2005-09-27 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of an oxazolopyridine series of dual thrombin/factor Xa inhibitors via structure-guided lead optimization.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1ZHI
 | | Complex of the S. cerevisiae Orc1 and Sir1 interacting domains | | Descriptor: | Origin recognition complex subunit 1, Regulatory protein SIR1 | | Authors: | Hou, Z, Bernstein, D.A, Fox, C.A, Keck, J.L. | | Deposit date: | 2005-04-25 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of the Sir1-origin recognition complex interaction in transcriptional silencing.
Proc.Natl.Acad.Sci.Usa, 102, 2005
|
|
