6FEX
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![BU of 6fex by Molmil](/molmil-images/mine/6fex) | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ... | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | Deposit date: | 2018-01-03 | Release date: | 2018-11-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.291 Å) | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol., 14, 2019
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3C8S
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4LYI
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![BU of 4lyi by Molmil](/molmil-images/mine/4lyi) | Crystal Structure of apo-BRD4(1) | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, IODIDE ION, ... | Authors: | Wohlwend, D. | Deposit date: | 2013-07-31 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
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6W9D
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4M2W
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![BU of 4m2w by Molmil](/molmil-images/mine/4m2w) | Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide | Descriptor: | (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION | Authors: | Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R. | Deposit date: | 2013-08-05 | Release date: | 2013-11-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.658 Å) | Cite: | Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases. Bioorg.Med.Chem., 21, 2013
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4M3B
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![BU of 4m3b by Molmil](/molmil-images/mine/4m3b) | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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3BNE
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![BU of 3bne by Molmil](/molmil-images/mine/3bne) | Lipoxygenase-1 (Soybean) I553A Mutant | Descriptor: | FE (III) ION, Seed lipoxygenase-1 | Authors: | Tomchick, D.R. | Deposit date: | 2007-12-14 | Release date: | 2008-04-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enzyme structure and dynamics affect hydrogen tunneling: the impact of a remote side chain (I553) in soybean lipoxygenase-1. Proc.Natl.Acad.Sci.Usa, 105, 2008
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7AEI
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![BU of 7aei by Molmil](/molmil-images/mine/7aei) | Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series | Descriptor: | 5-chloranyl-~{N}2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Hargreaves, D. | Deposit date: | 2020-09-17 | Release date: | 2021-06-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Abstract 4451: Evaluation of the therapeutic potential of phosphine oxide pyrazole inhibitors in tumors harboring EGFR C797S mutation Cancer Res., 79, 2019
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5JD7
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![BU of 5jd7 by Molmil](/molmil-images/mine/5jd7) | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP | Descriptor: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1 | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | Deposit date: | 2016-04-15 | Release date: | 2017-08-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Structural Basis of Analog Specificity in PKG I and II. ACS Chem. Biol., 12, 2017
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4MCB
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![BU of 4mcb by Molmil](/molmil-images/mine/4mcb) | H.influenzae TrmD in complex with N-(4-{[(1H-IMIDAZOL-2-YLMETHYL)AMINO]METHYL}BENZYL)-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE | Descriptor: | ACETATE ION, GLYCEROL, N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, ... | Authors: | Olivier, N.B, Hill, P. | Deposit date: | 2013-08-21 | Release date: | 2013-09-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain. J.Med.Chem., 56, 2013
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4MI7
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5IUB
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![BU of 5iub by Molmil](/molmil-images/mine/5iub) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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6FE7
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![BU of 6fe7 by Molmil](/molmil-images/mine/6fe7) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356 | Descriptor: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2017-12-29 | Release date: | 2019-04-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-356 To be published
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6FET
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![BU of 6fet by Molmil](/molmil-images/mine/6fet) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439 | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-01-03 | Release date: | 2019-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | hPDE4D2 structure with inhibitor NPD-1439 To be published
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4MK7
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4MLK
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![BU of 4mlk by Molmil](/molmil-images/mine/4mlk) | 3.05A resolution structure of CT584 from Chlamydia trachomatis | Descriptor: | CT584 protein | Authors: | Hickey, J, Lovell, S, Kemege, K, Barta, M.L, Battaile, K.P, Hefty, P.S. | Deposit date: | 2013-09-06 | Release date: | 2013-11-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.051 Å) | Cite: | Structure of CT584 from Chlamydia trachomatis refined to 3.05 angstrom resolution. Acta Crystallogr.,Sect.F, 69, 2013
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3BWN
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![BU of 3bwn by Molmil](/molmil-images/mine/3bwn) | L-tryptophan aminotransferase | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, L-tryptophan aminotransferase, PHENYLALANINE, ... | Authors: | Ferrer, J.-L, Noel, J.P, Pojer, F, Bowman, M, Chory, J, Tao, Y. | Deposit date: | 2008-01-10 | Release date: | 2008-04-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Rapid synthesis of auxin via a new tryptophan-dependent pathway is required for shade avoidance in plants Cell(Cambridge,Mass.), 133, 2008
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1QFW
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![BU of 1qfw by Molmil](/molmil-images/mine/1qfw) | TERNARY COMPLEX OF HUMAN CHORIONIC GONADOTROPIN WITH FV ANTI ALPHA SUBUNIT AND FV ANTI BETA SUBUNIT | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY (ANTI ALPHA SUBUNIT) (HEAVY CHAIN), ANTIBODY (ANTI ALPHA SUBUNIT) (LIGHT CHAIN), ... | Authors: | Tegoni, M, Spinelli, S, Cambillau, C. | Deposit date: | 1999-04-15 | Release date: | 2000-04-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structure of a ternary complex between human chorionic gonadotropin (hCG) and two Fv fragments specific for the alpha and beta-subunits. J.Mol.Biol., 289, 1999
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6P00
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![BU of 6p00 by Molmil](/molmil-images/mine/6p00) | RebH Variant 8F, Tryptamine 6-halogenase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent tryptophan halogenase RebH | Authors: | Andorfer, M.C, Sukumar, N, Lewis, J.C. | Deposit date: | 2019-05-16 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.249 Å) | Cite: | Structural and Computational Analysis of Laboratory-Evolved Halogenases Reveals Molecular Details of Site-Selectivity To Be Published
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5B34
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![BU of 5b34 by Molmil](/molmil-images/mine/5b34) | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | Descriptor: | 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid, Bacteriorhodopsin, DECANE, ... | Authors: | Mizohata, E, Nakane, T. | Deposit date: | 2016-02-10 | Release date: | 2016-11-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent Proc.Natl.Acad.Sci.USA, 113, 2016
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4MJF
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3C3O
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![BU of 3c3o by Molmil](/molmil-images/mine/3c3o) | ALIX Bro1-domain:CHMIP4A co-crystal structure | Descriptor: | Charged multivesicular body protein 4a peptide, GLYCEROL, Programmed cell death 6-interacting protein | Authors: | McCullough, J.B, Fisher, R.D, Whitby, F.G, Sundquist, W.I, Hill, C.P. | Deposit date: | 2008-01-28 | Release date: | 2008-06-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | ALIX-CHMP4 interactions in the human ESCRT pathway. Proc.Natl.Acad.Sci.Usa, 105, 2008
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4DUZ
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![BU of 4duz by Molmil](/molmil-images/mine/4duz) | Crystal structure of the Thermus thermophilus 30S ribosomal subunit with a 16S rRNA mutation, U13C, bound with streptomycin | Descriptor: | 16S rRNA, MAGNESIUM ION, STREPTOMYCIN, ... | Authors: | Demirci, H, Murphy IV, F, Murphy, E, Gregory, S.T, Dahlberg, A.E, Jogl, G. | Deposit date: | 2012-02-22 | Release date: | 2013-02-27 | Method: | X-RAY DIFFRACTION (3.651 Å) | Cite: | A structural basis for streptomycin resistance To be Published
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6FIU
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8H0P
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![BU of 8h0p by Molmil](/molmil-images/mine/8h0p) | Structure of the NMB30-NMBR and Gq complex | Descriptor: | G-alpha q, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Li, C, Xu, Y, Liu, H, Cai, H, Xu, H.E, Yin, W. | Deposit date: | 2022-09-30 | Release date: | 2023-08-09 | Method: | ELECTRON MICROSCOPY (3.15 Å) | Cite: | Molecular recognition of itch-associated neuropeptides by bombesin receptors Cell Res., 33, 2023
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