5PNG
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![BU of 5png by Molmil](/molmil-images/mine/5png) | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 210) | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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7YDF
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![BU of 7ydf by Molmil](/molmil-images/mine/7ydf) | Crystal structure of human SARS2 catalytic domain | Descriptor: | Serine--tRNA ligase, mitochondrial | Authors: | Wu, S, Li, P, Zhou, X.L, Fang, P. | Deposit date: | 2022-07-04 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Selective degradation of tRNASer(AGY) is the primary driver for mitochondrial seryl-tRNA synthetase-related disease. Nucleic Acids Res., 50, 2022
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5PNW
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![BU of 5pnw by Molmil](/molmil-images/mine/5pnw) | PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 225) | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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3J0K
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![BU of 3j0k by Molmil](/molmil-images/mine/3j0k) | Orientation of RNA polymerase II within the human VP16-Mediator-pol II-TFIIF assembly | Descriptor: | DNA-directed RNA polymerase II 13.6 kDa polypeptide, DNA-directed RNA polymerase II 140 kDa polypeptide, DNA-directed RNA polymerase II 19 kDa polypeptide, ... | Authors: | Bernecky, C, Grob, P, Ebmeier, C.C, Nogales, E, Taatjes, D.J. | Deposit date: | 2011-10-04 | Release date: | 2011-10-19 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (36 Å) | Cite: | Molecular architecture of the human Mediator-RNA polymerase II-TFIIF assembly. Plos Biol., 9, 2011
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2X2K
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![BU of 2x2k by Molmil](/molmil-images/mine/2x2k) | Crystal Structure of phosphorylated RET tyrosine kinase domain with inhibitor | Descriptor: | (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | Authors: | Knowles, P.P, Murray-Rust, J, Kjaer, S, McDonald, N.Q. | Deposit date: | 2010-01-13 | Release date: | 2010-02-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Synthesis, structure-activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors. Bioorg. Med. Chem., 18, 2010
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6GIN
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![BU of 6gin by Molmil](/molmil-images/mine/6gin) | Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. | Descriptor: | 1,2-ETHANEDIOL, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, Activin receptor type-1, ... | Authors: | Williams, E, Hudson, L, Bezerra, G.A, Kopec, J, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-05-14 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. J. Med. Chem., 61, 2018
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5DYW
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![BU of 5dyw by Molmil](/molmil-images/mine/5dyw) | Crystal structure of human butyrylcholinesterase in complex with N-((1-benzylpiperidin-3-yl)methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Coquelle, N, Brus, B, Colletier, J.P. | Deposit date: | 2015-09-25 | Release date: | 2017-01-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Development of an in-vivo active reversible butyrylcholinesterase inhibitor. Sci Rep, 6, 2016
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2X5W
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![BU of 2x5w by Molmil](/molmil-images/mine/2x5w) | X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with substrate cholest-4-en-3-one | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Ouellet, H, Guan, S, Johnston, J.B, Chow, E.D, Kells, P.M, Burlingame, A.L, Cox, J.S, Podust, L.M, Ortiz de Montellano, P.R. | Deposit date: | 2010-02-10 | Release date: | 2010-06-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Mycobacterium Tuberculosis Cyp125A1, a Steroid C27 Monooxygenase that Detoxifies Intracellularly Generated Cholest-4-En-3-One. Mol.Microbiol., 77, 2010
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2XXZ
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![BU of 2xxz by Molmil](/molmil-images/mine/2xxz) | Crystal structure of the human JMJD3 jumonji domain | Descriptor: | 1,2-ETHANEDIOL, 8-hydroxyquinoline-5-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | Authors: | Che, K.H, Yue, W.W, Krojer, T, Muniz, J.R.C, Ng, S.S, Tumber, A, Daniel, M, Burgess-Brown, N, Savitsky, P, Ugochukwu, E, Filippakopoulos, P, Arrowsmith, C, Weigelt, J, Edwards, A, Bountra, C, Oppermann, U. | Deposit date: | 2010-11-12 | Release date: | 2010-11-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the Human Jmjd3 Jumonji Domain To be Published
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4NQG
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3QJ1
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![BU of 3qj1 by Molmil](/molmil-images/mine/3qj1) | Crystal structure of camel peptidoglycan recognition protein, PGRP-S with a trapped diethylene glycol in the ligand diffusion channel at 3.2 A resolution | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, L(+)-TARTARIC ACID, ... | Authors: | Sharma, P, Yamini, S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2011-01-28 | Release date: | 2011-02-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of camel peptidoglycan recognition protein, PGRP-S with a trapped diethylene glycol in the ligand diffusion channel at 3.2 A resolution To be Published
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5E2Q
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![BU of 5e2q by Molmil](/molmil-images/mine/5e2q) | Structure of human DPP3 in complex with angiotensin-II | Descriptor: | Dipeptidyl peptidase 3, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Kumar, P, Reisinger, M, Reithofer, V, Gruber, K. | Deposit date: | 2015-10-01 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.404 Å) | Cite: | Substrate complexes of human dipeptidyl peptidase III reveal the mechanism of enzyme inhibition. Sci Rep, 6, 2016
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2Y1B
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![BU of 2y1b by Molmil](/molmil-images/mine/2y1b) | Crystal structure of the E. coli outer membrane lipoprotein RcsF | Descriptor: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, PUTATIVE OUTER MEMBRANE PROTEIN, SIGNAL, ... | Authors: | Declercq, J.P, Leverrier, P, Boujtat, A, Collet, J.F. | Deposit date: | 2010-12-07 | Release date: | 2011-03-16 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of the Outer Membrane Protein Rcsf, a New Substrate for the Periplasmic Protein- Disulfide Isomerase Dsbc. J.Biol.Chem., 286, 2011
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2XZ7
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![BU of 2xz7 by Molmil](/molmil-images/mine/2xz7) | CRYSTAL STRUCTURE OF THE PHOSPHOENOLPYRUVATE-BINDING DOMAIN OF ENZYME I IN COMPLEX WITH PHOSPHOENOLPYRUVATE FROM THE THERMOANAEROBACTER TENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) | Descriptor: | MAGNESIUM ION, PHOSPHOENOLPYRUVATE, PHOSPHOENOLPYRUVATE-PROTEIN KINASE (PTS SYSTEM EI COMPONENT IN BACTERIA) | Authors: | Waltersperger, S.M, Oberholzer, A.E, Schneider, P, Baumann, U, Erni, B. | Deposit date: | 2010-11-23 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Phosphoenolpyruvate: Sugar Phosphotransferase System from the Hyperthermophilic Thermoanaerobacter Tengcongensis. Biochemistry, 50, 2011
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1NHN
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![BU of 1nhn by Molmil](/molmil-images/mine/1nhn) | THE STRUCTURE OF THE HMG BOX AND ITS INTERACTION WITH DNA | Descriptor: | HIGH MOBILITY GROUP PROTEIN 1 | Authors: | Read, C.M, Cary, P.D, Crane-Robinson, C, Driscoll, P.C, Carillo, M.O.M, Norman, D.G. | Deposit date: | 1994-11-17 | Release date: | 1995-02-07 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The Structure of the Hmg Box and its Interaction with DNA NUCLEIC ACIDS MOL.BIOL., 9, 1995
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2XUG
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![BU of 2xug by Molmil](/molmil-images/mine/2xug) | Crystal structure of mAChE-Y337A-TZ2PA6 anti complex (1 wk) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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3IRM
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![BU of 3irm by Molmil](/molmil-images/mine/3irm) | Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH Cycloguanil | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, ACETATE ION, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Yuvaniyama, J, Yuthavong, Y. | Deposit date: | 2009-08-24 | Release date: | 2010-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of antifolate inhibition of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase To be Published
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3GQF
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3Q8L
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![BU of 3q8l by Molmil](/molmil-images/mine/3q8l) | Crystal Structure of Human Flap Endonuclease FEN1 (WT) in complex with substrate 5'-flap DNA, SM3+, and K+ | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | Authors: | Tsutakawa, S.E, Classen, S, Chapados, B.R, Arvai, A, Finger, D.L, Guenther, G, Tomlinson, C.G, Thompson, P, Sarker, A.H, Shen, B, Cooper, P.K, Grasby, J.A, Tainer, J.A. | Deposit date: | 2011-01-06 | Release date: | 2011-04-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.319 Å) | Cite: | Human Flap Endonuclease Structures, DNA Double-Base Flipping, and a Unified Understanding of the FEN1 Superfamily. Cell(Cambridge,Mass.), 145, 2011
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5CNV
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![BU of 5cnv by Molmil](/molmil-images/mine/5cnv) | Crystal structure of the dATP inhibited E. coli class Ia ribonucleotide reductase complex bound to GDP and TTP at 3.20 Angstroms resolution | Descriptor: | 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Chen, P.Y.-T, Zimanyi, C.M, Funk, M.A, Drennan, C.L. | Deposit date: | 2015-07-18 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Molecular basis for allosteric specificity regulation in class Ia ribonucleotide reductase from Escherichia coli. Elife, 5, 2016
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2QR2
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![BU of 2qr2 by Molmil](/molmil-images/mine/2qr2) | HUMAN QUINONE REDUCTASE TYPE 2, COMPLEX WITH MENADIONE | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, MENADIONE, PROTEIN (QUINONE REDUCTASE TYPE 2), ... | Authors: | Foster, C, Bianchet, M.A, Talalay, P, Amzel, L.M. | Deposit date: | 1999-04-19 | Release date: | 1999-08-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal structure of human quinone reductase type 2, a metalloflavoprotein. Biochemistry, 38, 1999
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5CPF
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![BU of 5cpf by Molmil](/molmil-images/mine/5cpf) | Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Li, H.-J, Lai, C.-T, Pan, P, Yu, W, Shah, S, Bommineni, G.R, Perrone, V, Garcia-Diaz, M, Tonge, P.J, Simmerling, C. | Deposit date: | 2015-07-21 | Release date: | 2015-08-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.409 Å) | Cite: | Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54, 2015
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2XUI
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![BU of 2xui by Molmil](/molmil-images/mine/2xui) | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 WK) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | Deposit date: | 2010-10-19 | Release date: | 2010-12-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State J.Am.Chem.Soc., 132, 2010
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2QSG
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![BU of 2qsg by Molmil](/molmil-images/mine/2qsg) | |
4EZF
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![BU of 4ezf by Molmil](/molmil-images/mine/4ezf) | The Crystal Structure of a Human MitoNEET mutant with an Ala inserted between Asp 67 and Lys 68 | Descriptor: | CDGSH iron-sulfur domain-containing protein 1, FE2/S2 (INORGANIC) CLUSTER | Authors: | Baxter, E.L, Zuris, J.A, Wang, C, Axelrod, H.L, Cohen, A.E, Paddock, M.L, Nechushtai, R, Onuchic, J.N, Jennings, P.A. | Deposit date: | 2012-05-02 | Release date: | 2012-12-26 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Allosteric control in a metalloprotein dramatically alters function. Proc.Natl.Acad.Sci.USA, 110, 2013
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