2XUC
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![BU of 2xuc by Molmil](/molmil-images/mine/2xuc) | Natural product-guided discovery of a fungal chitinase inhibitor | Descriptor: | 1-methyl-3-(N-methylcarbamimidoyl)urea, CHITINASE, CHLORIDE ION, ... | Authors: | Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F. | Deposit date: | 2010-10-18 | Release date: | 2010-10-27 | Last modified: | 2019-01-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor. Chem.Biol., 17, 2010
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3LN1
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![BU of 3ln1 by Molmil](/molmil-images/mine/3ln1) | Structure of celecoxib bound at the COX-2 active site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, ... | Authors: | Kiefer, J.R, Kurumbail, R.G, Stallings, W.C, Pawlitz, J.L. | Deposit date: | 2010-02-01 | Release date: | 2010-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg.Med.Chem.Lett., 20, 2010
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6HIB
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![BU of 6hib by Molmil](/molmil-images/mine/6hib) | The ATAD2 bromodomain in complex with compound 14 | Descriptor: | 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION | Authors: | Sledz, P, Caflisch, A. | Deposit date: | 2018-08-29 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.029 Å) | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. Acs Med.Chem.Lett., 11, 2020
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3UCL
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![BU of 3ucl by Molmil](/molmil-images/mine/3ucl) | |
3A26
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![BU of 3a26 by Molmil](/molmil-images/mine/3a26) | Crystal structure of P. horikoshii TYW2 in complex with MeSAdo | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, TETRAETHYLENE GLYCOL, Uncharacterized protein PH0793 | Authors: | Umitsu, M, Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2009-04-28 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of AdoMet-dependent aminocarboxypropyl transfer reaction catalyzed by tRNA-wybutosine synthesizing enzyme, TYW2 Proc.Natl.Acad.Sci.USA, 106, 2009
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1M7V
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![BU of 1m7v by Molmil](/molmil-images/mine/1m7v) | STRUCTURE OF A NITRIC OXIDE SYNTHASE HEME PROTEIN FROM BACILLUS SUBTILIS WITH TETRAHYDROFOLATE AND ARGININE BOUND | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, ARGININE, Nitric Oxide Synthase, ... | Authors: | Pant, K, Bilwes, A.M, Adak, S, Stuehr, D.J, Crane, B.R. | Deposit date: | 2002-07-22 | Release date: | 2002-10-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of a nitric oxide synthase heme protein from Bacillus subtilis. Biochemistry, 41, 2002
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8FZ1
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![BU of 8fz1 by Molmil](/molmil-images/mine/8fz1) | Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14) | Descriptor: | (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide, 1,2-ETHANEDIOL, CITRIC ACID, ... | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Novel modifications of PARP inhibitor veliparib increase PARP1 binding to DNA breaks. Biochem.J., 481, 2024
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3LRN
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![BU of 3lrn by Molmil](/molmil-images/mine/3lrn) | Crystal structure of human RIG-I CTD bound to a 14 bp GC 5' ppp dsRNA | Descriptor: | Probable ATP-dependent RNA helicase DDX58, RNA (5'-R(*(GTP)P*GP*CP*GP*CP*GP*CP*GP*CP*GP*CP*GP*CP*C)-3'), ZINC ION | Authors: | Li, P. | Deposit date: | 2010-02-11 | Release date: | 2010-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Structural Basis of 5' Triphosphate Double-Stranded RNA Recognition by RIG-I C-Terminal Domain. Structure, 18, 2010
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6H11
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![BU of 6h11 by Molmil](/molmil-images/mine/6h11) | Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA028 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | Deposit date: | 2018-07-10 | Release date: | 2020-01-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.516 Å) | Cite: | Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA028 To be published
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3LXU
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![BU of 3lxu by Molmil](/molmil-images/mine/3lxu) | |
4ZG7
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![BU of 4zg7 by Molmil](/molmil-images/mine/4zg7) | Structural basis for inhibition of human autotaxin by four novel compounds | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid, ... | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | Deposit date: | 2015-04-22 | Release date: | 2015-10-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding. Mol.Pharmacol., 88, 2015
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2ZWU
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![BU of 2zwu by Molmil](/molmil-images/mine/2zwu) | Crystal Structure of Camphor Soaked Ferric Cytochrome P450cam | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... | Authors: | Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. | Deposit date: | 2008-12-18 | Release date: | 2009-02-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Substrate binding induces structural changes in cytochrome P450cam Acta Crystallogr.,Sect.F, 65, 2009
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6H0X
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![BU of 6h0x by Molmil](/molmil-images/mine/6h0x) | Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA040 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | Deposit date: | 2018-07-10 | Release date: | 2020-01-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA040 To be published
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6NZT
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![BU of 6nzt by Molmil](/molmil-images/mine/6nzt) | |
2XVF
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![BU of 2xvf by Molmil](/molmil-images/mine/2xvf) | Crystal structure of bacterial flavin-containing monooxygenase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FLAVIN-CONTAINING MONOOXYGENASE, GLYCEROL, ... | Authors: | Cho, H.J, Kang, B.S. | Deposit date: | 2010-10-26 | Release date: | 2011-05-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Functional Analysis of Bacterial Flavin-Containing Monooxygenase Reveals its Ping-Pong-Type Reaction Mechanism. J.Struct.Biol., 175, 2011
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4PQP
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![BU of 4pqp by Molmil](/molmil-images/mine/4pqp) | Crystal structure of human SNX14 PX domain in space group P43212 | Descriptor: | GLYCEROL, Sorting nexin-14 | Authors: | Mas, C, Norwood, S, Bugarcic, A, Kinna, G, Leneva, N, Kovtun, O, Teasdale, R, Collins, B. | Deposit date: | 2014-03-03 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Basis for Different Phosphoinositide Specificities of the PX Domains of Sorting Nexins Regulating G-protein Signaling. J.Biol.Chem., 289, 2014
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3SSN
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![BU of 3ssn by Molmil](/molmil-images/mine/3ssn) | MycE Methyltransferase from the Mycinamycin Biosynthetic Pathway in Complex with Mg, SAH, and Mycinamycin VI | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Akey, D.L, Smith, J.L. | Deposit date: | 2011-07-08 | Release date: | 2011-08-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.392 Å) | Cite: | A new structural form in the SAM/metal-dependent o‑methyltransferase family: MycE from the mycinamicin biosynthetic pathway. J.Mol.Biol., 413, 2011
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4PV7
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![BU of 4pv7 by Molmil](/molmil-images/mine/4pv7) | Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor | Descriptor: | 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine, Dipeptidyl peptidase 4 soluble form | Authors: | Xiao, P, Guo, R, Huang, S, Cui, H, Ye, S, Zhang, Z. | Deposit date: | 2014-03-15 | Release date: | 2015-03-18 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Discovery of dipeptidyl peptidase IV (DPP4) inhibitors based on a novel indole scaffold Chin.Chem.Lett., 25, 2014
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3MQE
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![BU of 3mqe by Molmil](/molmil-images/mine/3mqe) | Structure of SC-75416 bound at the COX-2 active site | Descriptor: | (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, J.L, Limburg, D, Graneto, M.J, Springer, J, Rogier, J, Kiefer, J.R. | Deposit date: | 2010-04-28 | Release date: | 2010-10-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg.Med.Chem.Lett., 20, 2010
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1OPM
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![BU of 1opm by Molmil](/molmil-images/mine/1opm) | |
2Y5M
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![BU of 2y5m by Molmil](/molmil-images/mine/2y5m) | |
3A5C
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![BU of 3a5c by Molmil](/molmil-images/mine/3a5c) | Inter-subunit interaction and quaternary rearrangement defined by the central stalk of prokaryotic V1-ATPase | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, V-type ATP synthase alpha chain, V-type ATP synthase beta chain, ... | Authors: | Numoto, N, Hasegawa, Y, Takeda, K, Miki, K. | Deposit date: | 2009-08-06 | Release date: | 2009-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (4.51 Å) | Cite: | Inter-subunit interaction and quaternary rearrangement defined by the central stalk of prokaryotic V1-ATPase Embo Rep., 10, 2009
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4ZS3
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![BU of 4zs3 by Molmil](/molmil-images/mine/4zs3) | Structural complex of 5-aminofluorescein bound to the FTO protein | Descriptor: | 2-OXOGLUTARIC ACID, 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid, Alpha-ketoglutarate-dependent dioxygenase FTO, ... | Authors: | Wang, T, Hong, T, Huang, Y, Yang, C.G, Zhou, X. | Deposit date: | 2015-05-13 | Release date: | 2015-11-04 | Last modified: | 2015-11-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Fluorescein Derivatives as Bifunctional Molecules for the Simultaneous Inhibiting and Labeling of FTO Protein J.Am.Chem.Soc., 137, 2015
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2ZWT
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![BU of 2zwt by Molmil](/molmil-images/mine/2zwt) | Crystal Structure of Ferric Cytochrome P450cam | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... | Authors: | Sakurai, K, Shimada, H, Hayashi, T, Tsukihara, T. | Deposit date: | 2008-12-18 | Release date: | 2009-02-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Substrate binding induces structural changes in cytochrome P450cam Acta Crystallogr.,Sect.F, 65, 2009
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6H0Y
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![BU of 6h0y by Molmil](/molmil-images/mine/6h0y) | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NS022 | Descriptor: | (2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide, 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, ... | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | Deposit date: | 2018-07-10 | Release date: | 2020-01-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.212 Å) | Cite: | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NS022 To be published
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