2Z2P
 
 | | Crystal Structure of catalytically inactive H270A virginiamycin B lyase from Staphylococcus aureus with Quinupristin | | Descriptor: | 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE, MAGNESIUM ION, Quinupristin, ... | | Authors: | Korczynska, M, Berghuis, A.M. | | Deposit date: | 2007-05-25 | | Release date: | 2007-06-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Streptogramin B Resistance in Staphylococcus Aureus by Virginiamycin B Lyase
Proc.Natl.Acad.Sci.USA, 104, 2007
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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
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2Z93
 | | Crystal structure of Fab fragment of anti-ciguatoxin antibody 10C9 in complex with CTX3C-ABCD | | Descriptor: | 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL, Anti-ciguatoxin antibody 10C9 Fab heavy chain, Anti-ciguatoxin antibody 10C9 Fab light chain | | Authors: | Ui, M, Tanaka, Y, Tsumoto, K. | | Deposit date: | 2007-09-14 | | Release date: | 2008-05-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | How Protein Recognizes Ladder-like Polycyclic Ethers: INTERACTIONS BETWEEN CIGUATOXIN (CTX3C) FRAGMENTS AND ITS SPECIFIC ANTIBODY 10C9
J.Biol.Chem., 283, 2008
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8EL1
 | | Structure of MBP-Mcl-1 in complex with ABBV-467 | | Descriptor: | (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Judge, R.A, Judd, A.S, Souers, A.J. | | Deposit date: | 2022-09-22 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Selective MCL-1 inhibitor ABBV-467 is efficacious in tumor models but is associated with cardiac troponin increases in patients.
Commun Med (Lond), 3, 2023
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4OZT
 | | crystal structure of the ligand binding domains of the Bovicola ovis ecdysone receptor EcR/USP heterodimer (PonA crystal) | | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, N-ETHYLMALEIMIDE, ... | | Authors: | Ren, B, Peat, T.S, Streltsov, V.A, Pollard, M, Fernley, R, Grusovin, J, Seabrook, S, Pilling, P, Phan, T, Lu, L, Lovrecz, G.O, Graham, L.D, Hill, R.J. | | Deposit date: | 2014-02-19 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unprecedented conformational flexibility revealed in the ligand-binding domains of the Bovicola ovis ecdysone receptor (EcR) and ultraspiracle (USP) subunits.
Acta Crystallogr.,Sect.D, 70, 2014
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3SU1
 | | Crystal structure of NS3/4A protease variant D168A 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: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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4OKH
 | | Crystal structure of calpain-3 penta-EF-hand domain | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Calpain-3 | | Authors: | Karunan Partha, S, Ravulapalli, R, Campbell, R.L, Allingham, J.S, Davies, P.L. | | Deposit date: | 2014-01-22 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of calpain-3 penta-EF-hand (PEF) domain - a homodimerized PEF family member with calcium bound at the fifth EF-hand.
Febs J., 281, 2014
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2XEJ
 | | Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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4ORX
 | | Three-dimensional structure of the C65A-K59A double mutant of Human lipocalin-type Prostaglandin D Synthase holo-form | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, Prostaglandin-H2 D-isomerase, SULFATE ION | | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | | Deposit date: | 2014-02-12 | | Release date: | 2014-08-06 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase.
Acta Crystallogr.,Sect.D, 70, 2014
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8FHD
 | | Cryo-EM structure of human voltage-gated sodium channel Nav1.6 | | Descriptor: | (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, (5E,17R,20S)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda~5~-phosphatricos-5-en-17-yl hexadecanoate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Fan, X, Huang, J, Yan, N. | | Deposit date: | 2022-12-14 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Cryo-EM structure of human voltage-gated sodium channel Na v 1.6.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6DIQ
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6DIW
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6- yl]carbamate, GLYCEROL, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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3SU3
 | | Crystal structure of NS3/4A protease in complex with vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SUG
 | | Crystal structure of NS3/4A protease variant A156T 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 (1.8 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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4PE7
 | | Crystal Structure of Calcium-loaded S100B bound to SC1982 | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | | Deposit date: | 2014-04-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
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6NR2
 | | Cryo-EM structure of the TRPM8 ion channel in complex with the menthol analog WS-12 and PI(4,5)P2 | | Descriptor: | (1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide, (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate, Transient receptor potential cation channel subfamily M member 8 | | Authors: | Yin, Y, Le, S.C, Hsu, A.L, Borgnia, M.J, Yang, H, Lee, S.-Y. | | Deposit date: | 2019-01-22 | | Release date: | 2019-02-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of cooling agent and lipid sensing by the cold-activated TRPM8 channel.
Science, 363, 2019
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4P36
 | | Crystal structure of DJ-1 With Zn(II) bound (crystal 2) | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Protein DJ-1, ZINC ION | | Authors: | Tashiro, S, Wu, C.-X, Hoang, Q.Q, Caaveiro, J.M.M, Tsumoto, K. | | Deposit date: | 2014-03-05 | | Release date: | 2014-04-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.182 Å) | | Cite: | Thermodynamic and Structural Characterization of the Specific Binding of Zn(II) to Human Protein DJ-1.
Biochemistry, 53, 2014
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3T6D
 | | Crystal Structure of the Reaction Centre from Blastochloris viridis strain DSM 133 (ATCC 19567) substrain-08 | | Descriptor: | (2S,3R)-heptane-1,2,3-triol, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, ... | | Authors: | Roszak, A.W, Gardiner, A.T, Isaacs, N.W, Cogdell, R.J. | | Deposit date: | 2011-07-28 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | New insights into the structure of the reaction centre from Blastochloris viridis: evolution in the laboratory.
Biochem.J., 442, 2012
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6DIT
 | | Crystal structure of HCV NS3/4A protease in complex with P4-2 (JZ01-19) | | Descriptor: | NS3 protease, ZINC ION, pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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3T8W
 | | A bestatin-based chemical biology strategy reveals distinct roles for malaria M1- and M17-family aminopeptidases | | Descriptor: | CARBONATE ION, M17 leucyl aminopeptidase, N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide, ... | | Authors: | McGowan, S, Klemba, M, Greebaum, D.C. | | Deposit date: | 2011-08-01 | | Release date: | 2011-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bestatin-based chemical biology strategy reveals distinct roles for malaria M1- and M17-family aminopeptidases
Proc.Natl.Acad.Sci.USA, 108, 2011
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2X32
 | | Structure of a polyisoprenoid binding domain from Saccharophagus degradans implicated in plant cell wall breakdown | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, CELLULOSE-BINDING PROTEIN, IMIDAZOLE | | Authors: | Vincent, F, Dal Molin, D, Weiner, R.M, Bourne, Y, Henrissat, B. | | Deposit date: | 2010-01-19 | | Release date: | 2010-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of a Polyisoprenoid Binding Domain from Saccharophagus Degradans Implicated in Plant Cell Wall Breakdown
FEBS Lett., 584, 2010
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2XEF
 | | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P8 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | | Deposit date: | 2010-05-14 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules.
J.Am.Chem.Soc., 132, 2010
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6DVR
 | | Crystal structure of human CARM1 with (R)-SKI-72 | | Descriptor: | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name), 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Histone-arginine methyltransferase CARM1, ... | | Authors: | Dong, A, Zeng, H, Hutchinson, A, Seitova, A, Luo, M, Cai, X.C, Ke, W, Wang, J, Shi, C, Zheng, W, Lee, J.P, Ibanez, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-25 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of human CARM1 with (R)-SKI-72
to be published
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8FY8
 | | 5-MeO-DMT-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-25 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.79 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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8FYE
 | | 4-F, 5-MeO-PyrT-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-26 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
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