3O99
 
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd13 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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5H5Y
 | | Structure of Transferase mutant-C23S,C199S | | Descriptor: | Non-LEE encoded effector protein NleB | | Authors: | Park, J.B, Yoo, Y, Kim, J. | | Deposit date: | 2016-11-10 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins.
Nat Commun, 9, 2018
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1LBT
 | | LIPASE (E.C.3.1.1.3) (TRIACYLGLYCEROL HYDROLASE) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LIPASE B, METHYLPENTA(OXYETHYL) HEPTADECANOATE | | Authors: | Uppenberg, J, Jones, T.A. | | Deposit date: | 1995-07-11 | | Release date: | 1995-10-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallographic and molecular-modeling studies of lipase B from Candida antarctica reveal a stereospecificity pocket for secondary alcohols.
Biochemistry, 34, 1995
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7M0Y
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Trametinib | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7M0Z
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and CH5126766 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7M0X
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and PD0325901 | | Descriptor: | CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7M0W
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Pimasertib | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7M0U
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Binimetinib | | Descriptor: | 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7M0T
 | | Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and Selumetinib | | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Ha, B.H, Park, E, Eck, M.J. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6GO0
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1R34
 | | Golgi alpha-mannosidase II complex with 5-thio-D-mannopyranosylamidinium salt | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine, ... | | Authors: | Kuntz, D.A, Xin, W, Kavelekar, L.M, Rose, D.R, Pinto, B.M. | | Deposit date: | 2003-09-30 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 5-Thio-d-glycopyranosylamines and their amidinium salts as potential transition-state mimics of glycosyl hydrolases: synthesis, enzyme inhibitory activities, X-ray crystallography, and molecular modeling
TETRAHEDRON ASYMMETRY, 16, 2005
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2XH6
 | | Clostridium perfringens enterotoxin | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, HEAT-LABILE ENTEROTOXIN B CHAIN, octyl beta-D-glucopyranoside | | Authors: | Briggs, D.C, Naylor, C.E, Smedley III, J.G, MCClane, B.A, Basak, A.K. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structure of the Food-Poisoning Clostridium Perfringens Enterotoxin Reveals Similarity to the Aerolysin-Like Pore-Forming Toxins
J.Mol.Biol., 413, 2011
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4BQ7
 | | Crystal structure of the RGMB-Neo1 complex form 2 | | Descriptor: | NEOGENIN, RGM DOMAIN FAMILY MEMBER B | | Authors: | Bell, C.H, Healey, E, van Erp, S, Bishop, B, Tang, C, Gilbert, R.J.C, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | | Deposit date: | 2013-05-30 | | Release date: | 2013-06-12 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (6.601 Å) | | Cite: | Structure of the Repulsive Guidance Molecule (Rgm)-Neogenin Signaling Hub
Science, 341, 2013
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7UEL
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4NIB
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6HX1
 | | IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 | | Descriptor: | 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Augustin, M.A, Krapp, S, Bayliss, R, Collins, I. | | Deposit date: | 2018-10-15 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019
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7FJS
 | | Crystal structure of T6 Fab bound to theSARS-CoV-2 RBD of B.1.351 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, T6 heavy chain, ... | | Authors: | Wang, X, Zhang, L, Zhang, S, Liang, Q. | | Deposit date: | 2021-08-04 | | Release date: | 2022-04-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | RBD trimer mRNA vaccine elicits broad and protective immune responses against SARS-CoV-2 variants.
Iscience, 25, 2022
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7M1K
 | | Crystal structure of dehaloperoxidase B in complex with 2,6-difluorophenol | | Descriptor: | 2,6-DIFLUOROPHENOL, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2021-03-13 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.795 Å) | | Cite: | Bridging the functional gap between reactivity and inhibition in dehaloperoxidase B from Amphitrite ornata: Mechanistic and structural studies with 2,4- and 2,6-dihalophenols.
J.Inorg.Biochem., 236, 2022
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7M1J
 | | Crystal structure of dehaloperoxidase B in complex with 2,6-dibromophenol | | Descriptor: | 2,6-bis(bromanyl)phenol, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2021-03-13 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.554 Å) | | Cite: | Bridging the functional gap between reactivity and inhibition in dehaloperoxidase B from Amphitrite ornata: Mechanistic and structural studies with 2,4- and 2,6-dihalophenols.
J.Inorg.Biochem., 236, 2022
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4BQ8
 | | Crystal structure of the RGMB-NEO1 complex form 3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NEOGENIN, RGM DOMAIN FAMILY MEMBER B | | Authors: | Bell, C.H, Healey, E, van Erp, S, Bishop, B, Tang, C, Gilbert, R.J.C, Aricescu, A.R, Pasterkamp, R.J, Siebold, C. | | Deposit date: | 2013-05-30 | | Release date: | 2013-06-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Repulsive Guidance Molecule (Rgm)-Neogenin Signaling Hub
Science, 341, 2013
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7M1I
 | | Crystal structure of dehaloperoxidase B in complex with 2,6-dichlorophenol | | Descriptor: | 2,6-dichlorophenol, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Ghiladi, R.A, de Serrano, V.S, Malewschik, T. | | Deposit date: | 2021-03-13 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Bridging the functional gap between reactivity and inhibition in dehaloperoxidase B from Amphitrite ornata: Mechanistic and structural studies with 2,4- and 2,6-dihalophenols.
J.Inorg.Biochem., 236, 2022
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1KSZ
 | | ENTRAPMENT OF 6-THIOPHOSPHORYL-IMP IN THE ACTIVE SITE OF CRYSTALLINE ADENYLOSUCCINATE SYNTHETASE FROM ESCHERICHIA COLI, DATA COLLECTED AT 298K | | Descriptor: | 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE, ADENYLOSUCCINATE SYNTHETASE, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Poland, B.W, Bruns, C.A, Fromm, H.J, Honzatko, R.B. | | Deposit date: | 1997-01-14 | | Release date: | 1997-10-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Entrapment of 6-thiophosphoryl-IMP in the active site of crystalline adenylosuccinate synthetase from Escherichia coli.
J.Biol.Chem., 272, 1997
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1KJ8
 | | Crystal Structure of PurT-Encoded Glycinamide Ribonucleotide Transformylase in Complex with Mg-ATP and GAR | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Thoden, J.B, Firestine, S.M, Benkovic, S.J, Holden, H.M. | | Deposit date: | 2001-12-04 | | Release date: | 2002-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | PurT-encoded glycinamide ribonucleotide transformylase. Accommodation of adenosine nucleotide analogs within the active site.
J.Biol.Chem., 277, 2002
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6TPN
 | | Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution | | Descriptor: | 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one, NITRATE ION, OLEIC ACID, ... | | Authors: | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-01-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.608 Å) | | Cite: | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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1Q19
 | | Carbapenam Synthetase | | Descriptor: | (2S,5S)-5-CARBOXYMETHYLPROLINE, CarA, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Miller, M.T, Gerratana, B, Stapon, A, Townsend, C.A, Rosenzweig, A.C. | | Deposit date: | 2003-07-18 | | Release date: | 2003-11-04 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Carbapenam Synthetase (CarA)
J.Biol.Chem., 278, 2003
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