5I4V
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![BU of 5i4v by Molmil](/molmil-images/mine/5i4v) | Discovery of novel, orally efficacious Liver X Receptor (LXR) beta agonists | Descriptor: | Oxysterols receptor LXR-beta,Nuclear receptor coactivator 2, Retinoic acid receptor RXR-beta,Nuclear receptor coactivator 2, {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol | Authors: | Chen, G, McKeever, B.M. | Deposit date: | 2016-02-12 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of a Novel, Orally Efficacious Liver X Receptor (LXR) beta Agonist. J.Med.Chem., 59, 2016
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3B6S
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![BU of 3b6s by Molmil](/molmil-images/mine/3b6s) | Crystal Structure of hla-b*2705 Complexed with the Citrullinated Vasoactive Intestinal Peptide Type 1 Receptor (vipr) Peptide (residues 400-408) | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-27 alpha chain, ... | Authors: | Beltrami, A, Rossmann, M, Fiorillo, M.T, Sorrentino, R, Saenger, W, Ziegler, A, Uchanska-Ziegler, A. | Deposit date: | 2007-10-29 | Release date: | 2008-07-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Citrullination-dependent Differential Presentation of a Self-peptide by HLA-B27 Subtypes. J.Biol.Chem., 283, 2008
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5O3A
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![BU of 5o3a by Molmil](/molmil-images/mine/5o3a) | Human Brd2(BD2) mutant in complex with ET | Descriptor: | Bromodomain-containing protein 2, methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3E
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![BU of 5o3e by Molmil](/molmil-images/mine/5o3e) | Human Brd2(BD2) mutant in complex with Me-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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6FL5
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![BU of 6fl5 by Molmil](/molmil-images/mine/6fl5) | Structure of human SHMT1-H135N-R137A-E168N mutant at 3.6 Ang. resolution | Descriptor: | CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase, ... | Authors: | Giardina, G, Cutruzzola, F, Lucchi, R. | Deposit date: | 2018-01-25 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | The catalytic activity of serine hydroxymethyltransferase is essential for de novo nuclear dTMP synthesis in lung cancer cells. FEBS J., 285, 2018
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6FLL
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![BU of 6fll by Molmil](/molmil-images/mine/6fll) | |
5O39
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![BU of 5o39 by Molmil](/molmil-images/mine/5o39) | Human Brd2(BD2) mutant in complex with ME | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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5O3F
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![BU of 5o3f by Molmil](/molmil-images/mine/5o3f) | Human Brd2(BD2) mutant in complex with ET-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
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3MSS
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![BU of 3mss by Molmil](/molmil-images/mine/3mss) | |
3PF3
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![BU of 3pf3 by Molmil](/molmil-images/mine/3pf3) | Crystal structure of a mutant (C202A) of Triosephosphate isomerase from Giardia lamblia derivatized with MMTS | Descriptor: | CALCIUM ION, GLYCEROL, SULFATE ION, ... | Authors: | Enriquez-Flores, S, Rodriguez-Romero, A, Hernandez-Santoyo, A, Reyes-Vivas, H. | Deposit date: | 2010-10-27 | Release date: | 2011-06-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Determining the molecular mechanism of inactivation by chemical modification of triosephosphate isomerase from the human parasite Giardia lamblia: A study for antiparasitic drug design. Proteins, 79, 2011
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2XQN
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![BU of 2xqn by Molmil](/molmil-images/mine/2xqn) | Complex of the 2nd and 3rd LIM domains of TES with the EVH1 DOMAIN of MENA and the N-Terminal domain of actin-like protein Arp7A | Descriptor: | ACTIN-LIKE PROTEIN 7A, ENABLED HOMOLOG, TESTIN, ... | Authors: | Knowles, P.P, Briggs, D.C, Murray-Rust, J, McDonald, N.Q. | Deposit date: | 2010-09-03 | Release date: | 2011-01-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Molecular recognition of the Tes LIM2-3 domains by the actin-related protein Arp7A. J. Biol. Chem., 286, 2011
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2CBM
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![BU of 2cbm by Molmil](/molmil-images/mine/2cbm) | Crystal structure of the apo-form of a neocarzinostatin mutant evolved to bind testosterone. | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, NEOCARZINOSTATIN | Authors: | Drevelle, A, Graille, M, Heyd, B, Sorel, I, Ulryck, N, Pecorari, F, Desmadril, M, Van Tilbeurgh, H, Minard, P. | Deposit date: | 2006-01-06 | Release date: | 2006-03-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structures of in Vitro Evolved Binding Sites on Neocarzinostatin Scaffold Reveal Unanticipated Evolutionary Pathways. J.Mol.Biol., 358, 2006
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1N5D
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![BU of 1n5d by Molmil](/molmil-images/mine/1n5d) | |
3I1U
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![BU of 3i1u by Molmil](/molmil-images/mine/3i1u) | Carboxypeptidase A Inhibited by a Thiirane Mechanism-Based inactivator | Descriptor: | (2S,3R)-2-benzyl-3-sulfanylbutanoic acid, Carboxypeptidase A1 (Pancreatic), GLYCEROL, ... | Authors: | Fernandez, D. | Deposit date: | 2009-06-28 | Release date: | 2009-11-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.391 Å) | Cite: | The X-ray structure of carboxypeptidase A inhibited by a thiirane mechanism-based inhibitor Chem.Biol.Drug Des., 75, 2010
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1JL5
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![BU of 1jl5 by Molmil](/molmil-images/mine/1jl5) | Novel Molecular Architecture of YopM-a Leucine-rich Effector Protein from Yersinia pestis | Descriptor: | CALCIUM ION, outer protein YopM | Authors: | Evdokimov, A.G, Anderson, D.E, Routzahn, K.M, Waugh, D.S. | Deposit date: | 2001-07-15 | Release date: | 2001-10-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unusual molecular architecture of the Yersinia pestis cytotoxin YopM: a leucine-rich repeat protein with the shortest repeating unit. J.Mol.Biol., 312, 2001
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3HY8
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![BU of 3hy8 by Molmil](/molmil-images/mine/3hy8) | Crystal Structure of Human Pyridoxine 5'-Phosphate Oxidase R229W Mutant | Descriptor: | FLAVIN MONONUCLEOTIDE, PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Safo, M.K, Musayev, F.N, Di Salvo, M.L, Saavedra, M.K, Schirch, V. | Deposit date: | 2009-06-22 | Release date: | 2009-07-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular basis of reduced pyridoxine 5'-phosphate oxidase catalytic activity in neonatal epileptic encephalopathy disorder J.Biol.Chem., 284, 2009
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1IOP
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![BU of 1iop by Molmil](/molmil-images/mine/1iop) | INCORPORATION OF A HEMIN WITH THE SHORTEST ACID SIDE-CHAINS INTO MYOGLOBIN | Descriptor: | 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN, CYANIDE ION, MYOGLOBIN, ... | Authors: | Igarashi, N, Neya, S, Funasaki, N, Tanaka, N. | Deposit date: | 1997-12-12 | Release date: | 1998-04-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and function of 6,7-dicarboxyheme-substituted myoglobin Biochemistry, 37, 1998
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3N45
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![BU of 3n45 by Molmil](/molmil-images/mine/3n45) | Human FPPS complex with FBS_04 and zoledronic acid/MG2+ | Descriptor: | (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3N5H
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![BU of 3n5h by Molmil](/molmil-images/mine/3n5h) | Human fpps complex with NOV_304 | Descriptor: | 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3N6K
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![BU of 3n6k by Molmil](/molmil-images/mine/3n6k) | Human FPPS complex with NOV_823 | Descriptor: | 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-26 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3N5J
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![BU of 3n5j by Molmil](/molmil-images/mine/3n5j) | Human fpps complex with NOV_311 | Descriptor: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3N46
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![BU of 3n46 by Molmil](/molmil-images/mine/3n46) | Human FPPS complex with NOV_980 and zoledronic acid/MG2+ | Descriptor: | (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3N3L
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![BU of 3n3l by Molmil](/molmil-images/mine/3n3l) | Human FPPS complex with FBS_03 | Descriptor: | (6-methoxy-1-benzofuran-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-20 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
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3OMZ
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![BU of 3omz by Molmil](/molmil-images/mine/3omz) | |
2WQ3
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![BU of 2wq3 by Molmil](/molmil-images/mine/2wq3) | |