1BXO
 
 | | ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE | | Descriptor: | GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ... | | Authors: | Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | | Deposit date: | 1998-10-07 | | Release date: | 1998-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes.
Biochemistry, 37, 1998
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1RDM
 | | MANNOSE-BINDING PROTEIN, SUBTILISIN DIGEST FRAGMENT COMPLEX WITH ALPHA-METHYL-D-MANNOPYRANOSIDE (1.3 M) | | Descriptor: | CALCIUM ION, CHLORIDE ION, MANNOSE-BINDING PROTEIN-C, ... | | Authors: | Ng, K.K.-S, Drickamer, K, Weis, W.I. | | Deposit date: | 1995-09-05 | | Release date: | 1996-03-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural analysis of monosaccharide recognition by rat liver mannose-binding protein.
J.Biol.Chem., 271, 1996
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6XLO
 | | Crystal structure of bRaf in complex with inhibitor | | Descriptor: | 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide, IODIDE ION, Serine/threonine-protein kinase B-raf | | Authors: | Yin, J, Eigenbrot, C, Wang, W. | | Deposit date: | 2020-06-28 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
J.Med.Chem., 64, 2021
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7AAZ
 | | Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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5CBX
 | | AncGR DNA Binding Domain - (+)GRE Complex | | Descriptor: | AncGR DNA Binding Domain, DNA (5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*GP*AP*GP*TP*GP*TP*TP*CP*TP*G)-3'), DNA (5'-D(*TP*CP*AP*GP*AP*AP*CP*AP*CP*TP*CP*TP*GP*TP*TP*CP*TP*G)-3'), ... | | Authors: | Hudson, W.H, Ortlund, E.A. | | Deposit date: | 2015-07-01 | | Release date: | 2015-12-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Distal substitutions drive divergent DNA specificity among paralogous transcription factors through subdivision of conformational space.
Proc.Natl.Acad.Sci.USA, 113, 2016
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2WLG
 | | Crystallographic analysis of the polysialic acid O-acetyltransferase OatWY | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, POLYSIALIC ACID O-ACETYLTRANSFERASE, ... | | Authors: | Lee, H.J, Rakic, B, Gilbert, M, Wakarchuk, W.W, Withers, S.G, Strynadka, N.C.J. | | Deposit date: | 2009-06-23 | | Release date: | 2009-06-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Kinetic Characterizations of the Polysialic Acid O-Acetyltransferase Oatwy from Neisseria Meningitidis.
J.Biol.Chem., 284, 2009
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1W5P
 | | Stepwise introduction of zinc binding site into porphobilinogen synthase of Pseudomonas aeruginosa (mutations A129C, D131C, D139C, P132E) | | Descriptor: | 1,2-ETHANEDIOL, DELTA-AMINOLEVULINIC ACID DEHYDRATASE, FORMIC ACID, ... | | Authors: | Frere, F, Reents, H, Schubert, W.-D, Heinz, D.W, Jahn, D. | | Deposit date: | 2004-08-09 | | Release date: | 2005-01-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Tracking the Evolution of Porphobilinogen Synthase Metal Dependence in Vitro
J.Mol.Biol., 345, 2005
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1RDO
 | | MANNOSE-BINDING PROTEIN, SUBTILISIN DIGEST FRAGMENT | | Descriptor: | CALCIUM ION, CHLORIDE ION, MANNOSE-BINDING PROTEIN-C | | Authors: | Ng, K.K.-S, Drickamer, K, Weis, W.I. | | Deposit date: | 1995-09-05 | | Release date: | 1996-03-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural analysis of monosaccharide recognition by rat liver mannose-binding protein.
J.Biol.Chem., 271, 1996
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2V34
 | | IspE in complex with cytidine and ligand | | Descriptor: | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, CHLORIDE ION, ... | | Authors: | Sgraja, T, Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-11 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization of Aquifex Aeolicus 4-Diphosphocytidyl-2C-Methyl-D-Erythritol Kinase -Ligand Recognition in a Template for Antimicrobial Drug Discovery.
FEBS J., 275, 2008
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2O2N
 | | Solution structure of the anti-apoptotic protein Bcl-xL in complex with an acyl-sulfonamide-based ligand | | Descriptor: | 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE, Apoptosis regulator Bcl-X | | Authors: | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | Deposit date: | 2006-11-30 | | Release date: | 2007-02-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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8D5A
 | | Middle state of SARS-CoV-2 BA.2 variant spike protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Tang, W.C, Gao, H.L, Shi, W, Peng, H.Q, Volloch, S.R, Xiao, T.S, Chen, B. | | Deposit date: | 2022-06-04 | | Release date: | 2023-06-07 | | Last modified: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural and functional characteristics of the SARS-CoV-2 Omicron subvariant BA.2 spike protein.
Nat.Struct.Mol.Biol., 30, 2023
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2VLE
 | | The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase | | Descriptor: | ALDEHYDE DEHYDROGENASE, MITOCHONDRIAL, DAIDZIN | | Authors: | Lowe, E.D, Gao, G.Y, Johnson, L.N, Keung, W.M. | | Deposit date: | 2008-01-13 | | Release date: | 2008-08-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Daidzin, a Naturally Occurring Anti-Alcohol-Addiction Agent, in Complex with Human Mitochondrial Aldehyde Dehydrogenase.
J.Med.Chem., 51, 2008
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6XC9
 | | Immune receptor complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Tran, T.M, Faridi, P, Lim, J.J, Ting, T.Y, Onwukwe, G, Bhattacharjee, P, Tresoldi, M.C.E, Cameron, J.F, La-Gruta, L.N, Purcell, W.A, Mannering, I.S, Rossjohn, J, Reid, H.H. | | Deposit date: | 2020-06-08 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | T cell receptor recognition of hybrid insulin peptides bound to HLA-DQ8.
Nat Commun, 12, 2021
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1YRQ
 | | Structure of the ready oxidized form of [NiFe]-hydrogenase | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE3-S4 CLUSTER, IRON/SULFUR CLUSTER, ... | | Authors: | Volbeda, A, Martin, L, Cavazza, C, Matho, M, Faber, B.W, Roseboom, W, Albracht, S.P, Garcin, E, Rousset, M, Fontecilla-Camps, J.C. | | Deposit date: | 2005-02-04 | | Release date: | 2005-04-19 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural differences between the ready and unready oxidized states of [NiFe] hydrogenases.
J.Biol.Inorg.Chem., 10, 2005
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4ANL
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7A5V
 | | CryoEM structure of a human gamma-aminobutyric acid receptor, the GABA(A)R-beta3 homopentamer, in complex with histamine and megabody Mb25 in lipid nanodisc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Nakane, T, Kotecha, A, Sente, A, Yamashita, K, McMullan, G, Masiulis, S, Brown, P.M.G.E, Grigoras, I.T, Malinauskaite, L, Malinauskas, T, Miehling, J, Yu, L, Karia, D, Pechnikova, E.V, de Jong, E, Keizer, J, Bischoff, M, McCormack, J, Tiemeijer, P, Hardwick, S.W, Chirgadze, D.Y, Murshudov, G, Aricescu, A.R, Scheres, S.H.W. | | Deposit date: | 2020-08-22 | | Release date: | 2020-11-18 | | Last modified: | 2020-11-25 | | Method: | ELECTRON MICROSCOPY (1.7 Å) | | Cite: | Single-particle cryo-EM at atomic resolution.
Nature, 587, 2020
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7RAX
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5VK0
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6H3G
 | | Alcohol oxidase from Phanerochaete chrysosporium | | Descriptor: | Alcohol oxidase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL | | Authors: | Nguyen, Q.-T, Romero, E, Dijkman, W.P, de Vasconcellos, S.P, Binda, C, Mattevi, A, Fraaije, M.W. | | Deposit date: | 2018-07-18 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Engineering of Phanerochaete chrysosporium Alcohol Oxidase for Enhanced Oxidative Power toward Glycerol.
Biochemistry, 57, 2018
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5VK1
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7AAY
 | | Crystal structure of MerTK kinase domain in complex with Merestinib | | Descriptor: | CHLORIDE ION, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide, Tyrosine-protein kinase Mer | | Authors: | Schimpl, M, Pflug, A, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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7AB2
 | | Crystal structure of MerTK kinase domain in complex with UNC2025 | | Descriptor: | 4-[2-(butylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | | Deposit date: | 2020-09-05 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding.
Biochem.J., 477, 2020
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6WCK
 | | KRAS G-quadruplex G16T mutant with Bromo Uracil replacing T8 and T16. | | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*CP*GP*GP*(BRU)P*GP*TP*GP*GP*GP*AP*AP*(BRU)P*AP*GP*GP*GP*AP*A)-3'), POTASSIUM ION | | Authors: | Schmidberger, J.W, Ou, A, Smith, N.M, Iyer, K.S, Bond, C.S. | | Deposit date: | 2020-03-30 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | High resolution crystal structure of a KRAS promoter G-quadruplex reveals a dimer with extensive poly-A pi-stacking interactions for small-molecule recognition.
Nucleic Acids Res., 48, 2020
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1ALK
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6QIX
 | | The crystal structure of Trichuris muris p43 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | | Authors: | Levy, C.W. | | Deposit date: | 2019-01-21 | | Release date: | 2019-06-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The major secreted protein of the whipworm parasite tethers to matrix and inhibits interleukin-13 function.
Nat Commun, 10, 2019
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