6DI9
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![BU of 6di9 by Molmil](/molmil-images/mine/6di9) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | GARDBERG, A. | Deposit date: | 2018-05-23 | Release date: | 2018-09-05 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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4MW2
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![BU of 4mw2 by Molmil](/molmil-images/mine/4mw2) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1472) | Descriptor: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
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4MKB
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4MID
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![BU of 4mid by Molmil](/molmil-images/mine/4mid) | Crystal Structure of Activin A/BMP2 chimera | Descriptor: | AB204 Activin A/BMP2 chimera | Authors: | Esquivies, L. | Deposit date: | 2013-08-30 | Release date: | 2014-05-07 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.139 Å) | Cite: | An Activin A/BMP2 Chimera, AB204, Displays Bone-Healing Properties Superior to Those of BMP2. J.Bone Miner.Res., 29, 2014
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7LAN
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![BU of 7lan by Molmil](/molmil-images/mine/7lan) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2021-01-06 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO). Bioorg.Med.Chem.Lett., 42, 2021
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6DBP
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4MK9
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![BU of 4mk9 by Molmil](/molmil-images/mine/4mk9) | Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide) | Descriptor: | GLYCEROL, N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | Authors: | Harris, S.F, Wong, A. | Deposit date: | 2013-09-04 | Release date: | 2013-10-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B. J.Med.Chem., 56, 2013
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7LAL
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![BU of 7lal by Molmil](/molmil-images/mine/7lal) | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | Authors: | Khan, J.A. | Deposit date: | 2021-01-06 | Release date: | 2021-04-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO). Bioorg.Med.Chem.Lett., 42, 2021
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3PN1
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![BU of 3pn1 by Molmil](/molmil-images/mine/3pn1) | Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase | Authors: | Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S. | Deposit date: | 2010-11-18 | Release date: | 2011-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo. Antimicrob.Agents Chemother., 55, 2011
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7LX5
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6APT
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![BU of 6apt by Molmil](/molmil-images/mine/6apt) | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | Descriptor: | DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) | Authors: | Teran, D, Guddat, L.W. | Deposit date: | 2017-08-17 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.795 Å) | Cite: | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery. PLoS Negl Trop Dis, 12, 2018
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6H1D
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![BU of 6h1d by Molmil](/molmil-images/mine/6h1d) | Crystal structure of C21orf127-TRMT112 in complex with SAH | Descriptor: | HemK methyltransferase family member 2, Multifunctional methyltransferase subunit TRM112-like protein, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Wang, S, Hermann, B, Metzger, E, Peng, L, Einsle, O, Schuele, R. | Deposit date: | 2018-07-11 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | KMT9 monomethylates histone H4 lysine 12 and controls proliferation of prostate cancer cells. Nat.Struct.Mol.Biol., 26, 2019
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7LGK
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![BU of 7lgk by Molmil](/molmil-images/mine/7lgk) | Crystal structure of soluble guanylate cyclase activator runcaciguat (BAY 1101042) bound to nostoc H-NOX domain | Descriptor: | CHLORIDE ION, GLYCEROL, H-NOX domain protein, ... | Authors: | van den Akker, F, Kumar, V, Schaefer, M. | Deposit date: | 2021-01-20 | Release date: | 2021-05-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042). J.Med.Chem., 64, 2021
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4DQK
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6H2A
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![BU of 6h2a by Molmil](/molmil-images/mine/6h2a) | Structure of S70A BlaC from Mycobacterium tuberculosis obtained from crystals produced in the presence of DTT | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Beta-lactamase, GLYCEROL, ... | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | Deposit date: | 2018-07-13 | Release date: | 2019-01-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis. Biochemistry, 58, 2019
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4DOT
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![BU of 4dot by Molmil](/molmil-images/mine/4dot) | Crystal structure of human HRASLS3. | Descriptor: | Group XVI phospholipase A2 | Authors: | Kiser, P.D, Golczak, M, Sears, A.E, Lodowski, D.T, Palczewski, K. | Deposit date: | 2012-02-10 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural Basis for the Acyltransferase Activity of Lecithin:Retinol Acyltransferase-like Proteins. J.Biol.Chem., 287, 2012
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6H3M
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![BU of 6h3m by Molmil](/molmil-images/mine/6h3m) | |
4MW7
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![BU of 4mw7 by Molmil](/molmil-images/mine/4mw7) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1469) | Descriptor: | 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
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6APS
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![BU of 6aps by Molmil](/molmil-images/mine/6aps) | Trypanosoma brucei hypoxanthine guanine phosphoribosyltransferase in complex with [(2-((Guanine-9H-yl)methyl)propane-1,3 diyl)bis(oxy)]bis(methylene))diphosphonic acid | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Hypoxanthine-guanine phosphoribosyltransferase, ... | Authors: | Teran, D, Guddat, L.W. | Deposit date: | 2017-08-17 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.762 Å) | Cite: | Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery. PLoS Negl Trop Dis, 12, 2018
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6H27
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![BU of 6h27 by Molmil](/molmil-images/mine/6h27) | Structure of S70C BlaC from Mycobacterium tuberculosis | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, BlaC | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | Deposit date: | 2018-07-13 | Release date: | 2019-01-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis. Biochemistry, 58, 2019
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6H6B
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![BU of 6h6b by Molmil](/molmil-images/mine/6h6b) | Structure of alpha-synuclein fibrils | Descriptor: | Alpha-synuclein | Authors: | Guerrero-Ferreira, R, Taylor, N.M.I, Mona, D, Ringler, P, Lauer, M.E, Riek, R, Britschgi, M, Stahlberg, H. | Deposit date: | 2018-07-26 | Release date: | 2018-08-08 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Cryo-EM structure of alpha-synuclein fibrils. Elife, 7, 2018
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6ARJ
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![BU of 6arj by Molmil](/molmil-images/mine/6arj) | Crystal structure of CARM1 with EPZ022302 and SAH | Descriptor: | GLYCEROL, Histone-arginine methyltransferase CARM1, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Boriack-Sjodin, P.A, Jin, L. | Deposit date: | 2017-08-22 | Release date: | 2018-02-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Identification of a CARM1 Inhibitor with Potent In Vitro and In Vivo Activity in Preclinical Models of Multiple Myeloma. Sci Rep, 7, 2017
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4MXU
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4MRI
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![BU of 4mri by Molmil](/molmil-images/mine/4mri) | |
6AVR
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![BU of 6avr by Molmil](/molmil-images/mine/6avr) | Human alpha-V beta-3 Integrin (intermediate conformation) in complex with the therapeutic antibody LM609 | Descriptor: | Fab LM609 heavy chain, Fab LM609 light chain, Integrin alpha-V, ... | Authors: | Borst, A.J, James, Z.N, Zagotta, W.N, Ginsberg, M, Rey, F.A, DiMaio, F, Backovic, M, Veesler, D. | Deposit date: | 2017-09-04 | Release date: | 2017-11-01 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (35 Å) | Cite: | The Therapeutic Antibody LM609 Selectively Inhibits Ligand Binding to Human alpha V beta 3 Integrin via Steric Hindrance. Structure, 25, 2017
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