5ZMA
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![BU of 5zma by Molmil](/molmil-images/mine/5zma) | Structural basis for an allosteric Eya2 phosphatase inhibitor | Descriptor: | 3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide, Eyes absent homolog 2 | Authors: | Anantharajan, J, Jansson, A.E, Kang, C. | Deposit date: | 2018-04-02 | Release date: | 2019-06-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.175 Å) | Cite: | Structural and Functional Analyses of an Allosteric EYA2 Phosphatase Inhibitor That Has On-Target Effects in Human Lung Cancer Cells. Mol.Cancer Ther., 18, 2019
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4ZKT
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6A6K
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![BU of 6a6k by Molmil](/molmil-images/mine/6a6k) | Crystal structure of Estrogen-related Receptor-3 (ERR-gamma) ligand binding domain with DN201000 | Descriptor: | 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol, Estrogen-related receptor gamma | Authors: | Yoon, H, Kim, J, Chin, J, Cho, S.J, Song, J. | Deposit date: | 2018-06-28 | Release date: | 2019-04-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-gamma Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer. J. Med. Chem., 62, 2019
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6AD9
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![BU of 6ad9 by Molmil](/molmil-images/mine/6ad9) | Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-9 | Descriptor: | 12-mer peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one, Peroxisome proliferator-activated receptor gamma | Authors: | Takahashi, Y, Suzuki, M, Yamamoto, K, Saito, J. | Deposit date: | 2018-07-31 | Release date: | 2018-11-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Development of Dihydrodibenzooxepine Peroxisome Proliferator-Activated Receptor (PPAR) Gamma Ligands of a Novel Binding Mode as Anticancer Agents: Effective Mimicry of Chiral Structures by Olefinic E/ Z-Isomers. J. Med. Chem., 61, 2018
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6A4S
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![BU of 6a4s by Molmil](/molmil-images/mine/6a4s) | Crystal structure of peptidase E with ordered active site loop from Salmonella enterica | Descriptor: | Peptidase E | Authors: | Yadav, P, Chandravanshi, K, Goyal, V.D, Singh, R, Kumar, A, Gokhale, S.M, Makde, R.D. | Deposit date: | 2018-06-20 | Release date: | 2018-10-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of Asp-bound peptidase E from Salmonella enterica: Active site at dimer interface illuminates Asp recognition. FEBS Lett., 592, 2018
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6U2M
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![BU of 6u2m by Molmil](/molmil-images/mine/6u2m) | Crystal structure of a HaloTag-based calcium indicator, HaloCaMP V2, bound to JF635 | Descriptor: | (1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenz o[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium, CALCIUM ION, CHLORIDE ION, ... | Authors: | Deo, C, Schreiter, E.R. | Deposit date: | 2019-08-20 | Release date: | 2020-09-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The HaloTag as a general scaffold for far-red tunable chemigenetic indicators. Nat.Chem.Biol., 17, 2021
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8CRC
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![BU of 8crc by Molmil](/molmil-images/mine/8crc) | Structure of human Plk1 PBD in complex with Allopole-A | Descriptor: | 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one, GLYCEROL, Serine/threonine-protein kinase PLK1 | Authors: | Kirsch, K, Park, J.E, Lee, K.S. | Deposit date: | 2023-03-08 | Release date: | 2023-08-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Specific inhibition of an anticancer target, polo-like kinase 1, by allosterically dismantling its mechanism of substrate recognition. Proc.Natl.Acad.Sci.USA, 120, 2023
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8CBA
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1K4R
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![BU of 1k4r by Molmil](/molmil-images/mine/1k4r) | Structure of Dengue Virus | Descriptor: | MAJOR ENVELOPE PROTEIN E | Authors: | Kuhn, R.J, Zhang, W, Rossmann, M.G, Pletnev, S.V, Corver, J, Lenches, E, Jones, C.T, Mukhopadhyay, S, Chipman, P.R, Strauss, E.G, Baker, T.S, Strauss, J.H. | Deposit date: | 2001-10-08 | Release date: | 2002-03-13 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (24 Å) | Cite: | Structure of dengue virus: implications for flavivirus organization, maturation, and fusion. Cell(Cambridge,Mass.), 108, 2002
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6GS1
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![BU of 6gs1 by Molmil](/molmil-images/mine/6gs1) | Crystal structure of peptide transporter DtpA-nanobody in MES buffer | Descriptor: | Dipeptide and tripeptide permease A, Nanobody 00 | Authors: | Ural-Blimke, Y, Flayhan, A, Loew, C, Quistgaard, E.M. | Deposit date: | 2018-06-13 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1. J. Am. Chem. Soc., 141, 2019
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5FKA
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![BU of 5fka by Molmil](/molmil-images/mine/5fka) | Crystal structure of staphylococcal enterotoxin E in complex with a T cell receptor | Descriptor: | STAPHYLOCOCCAL ENTEROTOXIN E, T CELL RECEPTOR ALPHA CHAIN, T CELL RECEPTOR BETA CHAIN, ... | Authors: | Rodstrom, K.E.J, Regenthal, P, Lindkvist-Petersson, K. | Deposit date: | 2015-10-15 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Two Common Structural Motifs for Tcr Recognition by Staphylococcal Enterotoxins. Sci.Rep., 6, 2016
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6EUC
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![BU of 6euc by Molmil](/molmil-images/mine/6euc) | Reactivating oxime bound to Tc AChE's catalytic gorge. | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | Deposit date: | 2017-10-30 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.21998858 Å) | Cite: | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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1U1D
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![BU of 1u1d by Molmil](/molmil-images/mine/1u1d) | Structure of e. coli uridine phosphorylase complexed to 5-(phenylthio)acyclouridine (ptau) | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | Deposit date: | 2004-07-15 | Release date: | 2005-07-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines. Acta Crystallogr.,Sect.D, 61, 2005
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7KJX
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![BU of 7kjx by Molmil](/molmil-images/mine/7kjx) | Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | Deposit date: | 2020-10-26 | Release date: | 2021-03-17 | Last modified: | 2021-05-12 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs. Nat Commun, 12, 2021
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7ZLV
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![BU of 7zlv by Molmil](/molmil-images/mine/7zlv) | Tail tip of siphophage T5 : central fibre protein pb4 | Descriptor: | Probable central straight fiber | Authors: | Linares, R, Arnaud, C.A, Effantin, G, Epalle, N, Boeri Erba, E, Schoehn, G, Breyton, C. | Deposit date: | 2022-04-15 | Release date: | 2023-02-08 | Last modified: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (4.22 Å) | Cite: | Structural basis of bacteriophage T5 infection trigger and E. coli cell wall perforation. Sci Adv, 9, 2023
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5FKZ
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![BU of 5fkz by Molmil](/molmil-images/mine/5fkz) | Structure of E.coli Constitutive lysine decarboxylase | Descriptor: | LYSINE DECARBOXYLASE, CONSTITUTIVE | Authors: | Kandiah, E, Carriel, D, Perard, J, Malet, H, Bacia, M, Liu, K, Chan, S.W.S, Houry, W.A, Ollagnier de Choudens, S, Elsen, S, Gutsche, I. | Deposit date: | 2015-10-20 | Release date: | 2016-09-21 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (5.5 Å) | Cite: | Structural Insights Into the Escherichia Coli Lysine Decarboxylases and Molecular Determinants of Interaction with the Aaa+ ATPase Rava. Sci.Rep., 6, 2016
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6GS7
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![BU of 6gs7 by Molmil](/molmil-images/mine/6gs7) | Crystal structure of peptide transporter DtpA-nanobody in glycine buffer | Descriptor: | Dipeptide and tripeptide permease A, nanobody | Authors: | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | Deposit date: | 2018-06-13 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1. J. Am. Chem. Soc., 141, 2019
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6EWK
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![BU of 6ewk by Molmil](/molmil-images/mine/6ewk) | T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime. | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | Deposit date: | 2017-11-04 | Release date: | 2018-11-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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6HWV
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![BU of 6hwv by Molmil](/molmil-images/mine/6hwv) | Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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1U1E
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![BU of 1u1e by Molmil](/molmil-images/mine/1u1e) | Structure of e. coli uridine phosphorylase complexed to 5(phenylseleno)acyclouridine (PSAU) | Descriptor: | 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H)-DIONE, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Bu, W, Settembre, E.C, Ealick, S.E. | Deposit date: | 2004-07-15 | Release date: | 2005-07-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Structural basis for inhibition of Escherichia coli uridine phosphorylase by 5-substituted acyclouridines. Acta Crystallogr.,Sect.D, 61, 2005
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5G1C
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![BU of 5g1c by Molmil](/molmil-images/mine/5g1c) | Structure of HDAC like protein from Bordetella Alcaligenes bound the photoswitchable pyrazole Inhibitor CEW395 | Descriptor: | (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | Authors: | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | Deposit date: | 2016-03-24 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors. ACS Infect Dis, 3, 2017
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2NYB
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6HWU
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![BU of 6hwu by Molmil](/molmil-images/mine/6hwu) | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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1T5C
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![BU of 1t5c by Molmil](/molmil-images/mine/1t5c) | Crystal structure of the motor domain of human kinetochore protein CENP-E | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Centromeric protein E, MAGNESIUM ION, ... | Authors: | Garcia-Saez, I, Yen, T, Wade, R.H, Kozielski, F, Structural Proteomics in Europe (SPINE) | Deposit date: | 2004-05-04 | Release date: | 2005-05-10 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the motor domain of the human kinetochore protein CENP-E. J.Mol.Biol., 340, 2004
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1KPM
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![BU of 1kpm by Molmil](/molmil-images/mine/1kpm) | First Structural Evidence of a Specific Inhibition of Phospholipase A2 by Vitamin E and its Implications in Inflammation: Crystal Structure of the Complex Formed between Phospholipase A2 and Vitamin E at 1.8 A Resolution. | Descriptor: | ACETIC ACID, Phospholipase A2, VITAMIN E | Authors: | Chandra, V, Jasti, J, Kaur, P, Betzel, C, Srinivasan, A, Singh, T.P. | Deposit date: | 2002-01-01 | Release date: | 2002-07-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | First Structural Evidence of a Specific Inhibition of Phospholipase A2 by alpha-Tocopherol (Vitamin E) and its
Implications in Inflammation: Crystal Structure of the Complex Formed Between Phospholipase A2 and
alpha-Tocopherol at 1.8 A Resolution J.Mol.Biol., 320, 2002
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