6ZA6
 
 | | M. tuberculosis salicylate synthase MbtI in complex with Ba2+ | | Descriptor: | BARIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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6DB2
 | | X-ray crystal structure of VioC bound to vanadyl ion, L-homoarginine, and succinate | | Descriptor: | 1,2-ETHANEDIOL, Alpha-ketoglutarate-dependent L-arginine hydroxylase, L-HOMOARGININE, ... | | Authors: | Dunham, N.P, Mitchell, A.J, Boal, A.K. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms for C-C Desaturation by Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenases: Importance of alpha-Heteroatom Assistance.
J. Am. Chem. Soc., 140, 2018
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2FSO
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3GX7
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3GSO
 | | Crystal structure of the binary complex between HLA-A2 and HCMV NLV peptide | | Descriptor: | Beta-2-microglobulin, HCMV pp65 fragment 495-503 (NLVPMVATV), HLA class I histocompatibility antigen, ... | | Authors: | Gras, S, Saulquin, X, Reiser, J.-B, Debeaupuis, E, Echasserieau, K, Kissenpfennig, A, Legoux, F, Chouquet, A, Le Gorrec, M, Machillot, P, Neveu, B, Thielens, N, Malissen, B, Bonneville, M, Housset, D. | | Deposit date: | 2009-03-27 | | Release date: | 2009-08-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural bases for the affinity-driven selection of a public TCR against a dominant human cytomegalovirus epitope.
J.Immunol., 183, 2009
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6ZJN
 | | Respiratory complex I from Thermus thermophilus, NADH dataset, minor state | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, NADH-quinone oxidoreductase subunit 1, ... | | Authors: | Kaszuba, K, Tambalo, M, Gallagher, G.T, Sazanov, L.A. | | Deposit date: | 2020-06-29 | | Release date: | 2020-09-02 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (6.1 Å) | | Cite: | Key role of quinone in the mechanism of respiratory complex I.
Nat Commun, 11, 2020
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5DBF
 | | Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NADPH | | Descriptor: | Iridoid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hu, Y.M, Liu, W.D, Zheng, Y.Y, Xu, Z.X, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-08-21 | | Release date: | 2015-11-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of Iridoid Synthase from Cantharanthus roseus with Bound NAD(+) , NADPH, or NAD(+) /10-Oxogeranial: Reaction Mechanisms
Angew.Chem.Int.Ed.Engl., 54, 2015
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2FN0
 | | Crystal structure of Yersinia enterocolitica salicylate synthase (Irp9) | | Descriptor: | ACETATE ION, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Kerbarh, O, Chirgadze, D.Y, Blundell, T.L, Abell, C. | | Deposit date: | 2006-01-10 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures of Yersinia enterocolitica Salicylate Synthase and its Complex with the Reaction Products Salicylate and Pyruvate.
J.Mol.Biol., 357, 2006
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6DAC
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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6DCE
 | | X-ray structure of FIP200 claw domain | | Descriptor: | RB1-inducible coiled-coil protein 1, SULFATE ION | | Authors: | Su, M.-Y, Hurley, J.H. | | Deposit date: | 2018-05-05 | | Release date: | 2019-03-06 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | FIP200 Claw Domain Binding to p62 Promotes Autophagosome Formation at Ubiquitin Condensates.
Mol. Cell, 74, 2019
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5DCU
 | | Iridoid synthase from Catharanthus roseus - ternary complex with NADP+ and triethylene glycol carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, Iridoid synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Caputi, L, Kries, H, Stevenson, C.E.M, Kamileen, M.O, Sherden, N.H, Geu-Flores, F, Lawson, D.M, O'Connor, S.E. | | Deposit date: | 2015-08-24 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural determinants of reductive terpene cyclization in iridoid biosynthesis.
Nat.Chem.Biol., 12, 2016
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2FSL
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3HB1
 | | Crystal structure of ed-eya2 complexed with Alf3 | | Descriptor: | ALUMINUM FLUORIDE, Eyes absent homolog 2 (Drosophila), MAGNESIUM ION | | Authors: | Jung, S.K, Jeong, D.G, Ryu, S.E, Kim, S.J. | | Deposit date: | 2009-05-03 | | Release date: | 2009-12-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Crystal structure of ED-Eya2: insight into dual roles as a protein tyrosine phosphatase and a transcription factor
Faseb J., 24, 2010
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2FU5
 | | structure of Rab8 in complex with MSS4 | | Descriptor: | BETA-MERCAPTOETHANOL, Guanine nucleotide exchange factor MSS4, Ras-related protein Rab-8A, ... | | Authors: | Itzen, A, Pylypenko, O, Goody, R.S, Rak, A. | | Deposit date: | 2006-01-26 | | Release date: | 2006-04-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nucleotide exchange via local protein unfolding-structure of Rab8 in complex with MSS4
Embo J., 25, 2006
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6ZA5
 | | M. tuberculosis salicylate synthase MbtI in complex with salicylate and Mg2+ | | Descriptor: | 2-HYDROXYBENZOIC ACID, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.109 Å) | | Cite: | Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
J.Med.Chem., 63, 2020
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3H7I
 | | Structure of the metal-free D132N T4 RNase H | | Descriptor: | Ribonuclease H, SULFATE ION | | Authors: | Tomanicek, S.J, Mueser, T.C. | | Deposit date: | 2009-04-27 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH
To be Published
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3H8G
 | | Bestatin complex structure of leucine aminopeptidase from Pseudomonas putida | | Descriptor: | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, BICARBONATE ION, Cytosol aminopeptidase, ... | | Authors: | Kale, A, Dijkstra, B.W, Sonke, T, Thunnissen, A.M.W.H. | | Deposit date: | 2009-04-29 | | Release date: | 2010-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the leucine aminopeptidase from Pseudomonas putida reveals the molecular basis for its enantioselectivity and broad substrate specificity.
J.Mol.Biol., 398, 2010
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5DI1
 | | MAP4K4 in complex with an inhibitor | | Descriptor: | 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2015-08-31 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.
Acs Med.Chem.Lett., 6, 2015
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5DIG
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | | Descriptor: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-01 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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6ZJL
 | | Respiratory complex I from Thermus thermophilus, NAD+ dataset, major state | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | | Authors: | Kaszuba, K, Tambalo, M, Gallagher, G.T, Sazanov, L.A. | | Deposit date: | 2020-06-29 | | Release date: | 2020-09-02 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Key role of quinone in the mechanism of respiratory complex I.
Nat Commun, 11, 2020
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2G1Q
 | | crystal structure of KSP in complex with inhibitor 9h | | Descriptor: | (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-02-14 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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5CTV
 | | Catalytic domain of LytA, the major autolysin of Streptococcus pneumoniae, (C60A, H133A, C136A mutant) complexed with peptidoglycan fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside, Autolysin, fragment of peptidoglycan | | Authors: | Achour, A, Sandalova, T, Mellroth, P. | | Deposit date: | 2015-07-24 | | Release date: | 2016-06-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | The crystal structure of the major pneumococcal autolysin LytA in complex with a large peptidoglycan fragment reveals the pivotal role of glycans for lytic activity.
Mol.Microbiol., 101, 2016
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6D8Z
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3GSQ
 | | Crystal structure of the binary complex between HLA-A2 and HCMV NLV-M5S peptide variant | | Descriptor: | Beta-2-microglobulin, HCMV pp65 fragment 495-503, variant M5S (NLVPSVATV), ... | | Authors: | Reiser, J.-B, Saulquin, X, Gras, S, Debeaupuis, E, Echasserieau, K, Kissenpfennig, A, Legoux, F, Chouquet, A, Le Gorrec, M, Machillot, P, Neveu, B, Thielens, N, Malissen, B, Bonneville, M, Housset, D. | | Deposit date: | 2009-03-27 | | Release date: | 2009-08-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural bases for the affinity-driven selection of a public TCR against a dominant human cytomegalovirus epitope.
J.Immunol., 183, 2009
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3H8J
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