6IFC
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![BU of 6ifc by Molmil](/molmil-images/mine/6ifc) | Crystal structure of VapBC from Salmonella typhimurium | Descriptor: | Antitoxin VapB, CALCIUM ION, tRNA(fMet)-specific endonuclease VapC | Authors: | Park, D.W, Lee, B.J. | Deposit date: | 2018-09-19 | Release date: | 2020-01-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal structure of proteolyzed VapBC and DNA-bound VapBC from Salmonella enterica Typhimurium LT2 and VapC as a putative Ca2+-dependent ribonuclease. Faseb J., 34, 2020
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2GFV
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![BU of 2gfv by Molmil](/molmil-images/mine/2gfv) | |
6S8A
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![BU of 6s8a by Molmil](/molmil-images/mine/6s8a) | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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3W79
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![BU of 3w79 by Molmil](/molmil-images/mine/3w79) | Crystal Structure of azoreductase AzrC in complex with sulfone-modified azo dye Orange I | Descriptor: | 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid, FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase | Authors: | Ogata, D, Yu, J, Ooi, T, Yao, M. | Deposit date: | 2013-02-27 | Release date: | 2014-02-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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6IN2
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![BU of 6in2 by Molmil](/molmil-images/mine/6in2) | Crystal structure of BRD1 in complex with 18-Crown-6 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, ACETATE ION, Bromodomain-containing protein 1 | Authors: | Yokoyama, T, Kosaka, Y, Matsumoto, K, Kitakami, R, Nabeshima, Y, Mizuguchi, M. | Deposit date: | 2018-10-24 | Release date: | 2019-10-30 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crown Ethers as Transthyretin Amyloidogenesis Inhibitor To Be Published
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3EOB
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3DEJ
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![BU of 3dej by Molmil](/molmil-images/mine/3dej) | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | Descriptor: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate, Caspase-3 | Authors: | Wu, J, Du, J, Li, J, Ding, J. | Deposit date: | 2008-06-10 | Release date: | 2008-09-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species J.Biol.Chem., 283, 2008
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3ETB
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![BU of 3etb by Molmil](/molmil-images/mine/3etb) | Crystal structure of the engineered neutralizing antibody M18 complexed with anthrax protective antigen domain 4 | Descriptor: | Anthrax Protective Antigen, Antibody M18 light chain and antibody M18 heavy chain linked with a synthetic (GGGGS)4 linker | Authors: | Monzingo, A.F, Leysath, C.E, Barnett, J, Iverson, B.L, Georgiou, G, Robertus, J.D. | Deposit date: | 2008-10-07 | Release date: | 2009-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Crystal structure of the engineered neutralizing antibody M18 complexed to domain 4 of the anthrax protective antigen. J.Mol.Biol., 387, 2009
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2G5T
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![BU of 2g5t by Molmil](/molmil-images/mine/2g5t) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | Descriptor: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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6SAF
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![BU of 6saf by Molmil](/molmil-images/mine/6saf) | The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate | Authors: | Feng, X, Sippel, C, Knaup, F, Bracher, A, Staibano, S, Romano, M.F, Hausch, F. | Deposit date: | 2019-07-16 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | A Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands. J.Med.Chem., 63, 2020
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2GEB
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3D90
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![BU of 3d90 by Molmil](/molmil-images/mine/3d90) | Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel | Descriptor: | 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE, Progesterone receptor | Authors: | Petit-Topin, I, Turque, N, Ulman, A, Gainer, E, Rafestin-Oblin, M.E, Fagart, J. | Deposit date: | 2008-05-26 | Release date: | 2009-05-26 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins Mol.Pharmacol., 75, 2009
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3DBN
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![BU of 3dbn by Molmil](/molmil-images/mine/3dbn) | Crystal structure of the Streptoccocus suis serotype2 D-mannonate dehydratase in complex with its substrate | Descriptor: | D-MANNONIC ACID, MANGANESE (II) ION, Mannonate dehydratase | Authors: | Peng, H, Zhang, Q, Gao, F, Gao, G.F. | Deposit date: | 2008-06-02 | Release date: | 2009-06-23 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures of Streptococcus suis mannonate dehydratase (ManD) and its complex with substrate: genetic and biochemical evidence for a catalytic mechanism J.Bacteriol., 191, 2009
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3DEH
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![BU of 3deh by Molmil](/molmil-images/mine/3deh) | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | Descriptor: | Caspase-3, isoquinoline-1,3,4(2H)-trione | Authors: | Wu, J, Du, J, Li, J, Ding, J. | Deposit date: | 2008-06-10 | Release date: | 2008-09-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species J.Biol.Chem., 283, 2008
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3EOA
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6J6U
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![BU of 6j6u by Molmil](/molmil-images/mine/6j6u) | Rat PTPRZ D1-D2 domain | Descriptor: | Receptor-type tyrosine-protein phosphatase zeta | Authors: | Sugawara, H. | Deposit date: | 2019-01-15 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.32 Å) | Cite: | A head-to-toe dimerization has physiological relevance for ligand-induced inactivation of protein tyrosine receptor type Z. J.Biol.Chem., 294, 2019
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3WSQ
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![BU of 3wsq by Molmil](/molmil-images/mine/3wsq) | Structure of HER2 with an Fab | Descriptor: | Antibody Heavy Chain, Antibody Light Chain, Receptor tyrosine-protein kinase erbB-2 | Authors: | Fu, W.Y, Wang, Y.X, Zhou, L.J. | Deposit date: | 2014-03-20 | Release date: | 2015-03-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Insights into HER2 signaling from step-by-step optimization of anti-HER2 antibodies. MAbs, 6, 2014
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2GB1
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2GQG
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![BU of 2gqg by Molmil](/molmil-images/mine/2gqg) | X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Proto-oncogene tyrosine-protein kinase ABL1 | Authors: | Klei, H.E. | Deposit date: | 2006-04-20 | Release date: | 2006-11-21 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain Elucidates Its Inhibitory Activity against Imatinib-Resistant ABL Mutants CANCER RES., 66, 2006
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6SSV
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![BU of 6ssv by Molmil](/molmil-images/mine/6ssv) | The structure of serpin from Schistosoma mansoni | Descriptor: | Serpin, putative | Authors: | De Benedetti, S, Gourlay, L. | Deposit date: | 2019-09-09 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structure, Immunoreactivity, and In Silico Epitope Determination of SmSPI S. mansoni Serpin for Immunodiagnostic Application. Vaccines (Basel), 9, 2021
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3EO9
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![BU of 3eo9 by Molmil](/molmil-images/mine/3eo9) | Crystal structure the Fab fragment of Efalizumab | Descriptor: | Efalizumab Fab fragment, heavy chain, light chain | Authors: | Li, S, Ding, J. | Deposit date: | 2008-09-26 | Release date: | 2009-04-14 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Efalizumab binding to the LFA-1 alphaL I domain blocks ICAM-1 binding via steric hindrance. Proc.Natl.Acad.Sci.USA, 106, 2009
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3ESU
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![BU of 3esu by Molmil](/molmil-images/mine/3esu) | Crystal structure of anthrax-neutralizing single-chain antibody 14b7 | Descriptor: | Antibody 14b7* light chain and antibody 14b7* heavy chain linked with a synthetic (GGGGS)4 linker | Authors: | Monzingo, A.F, Maynard, J.A, Iverson, B.L, Georgiou, G, Robertus, J.D. | Deposit date: | 2008-10-06 | Release date: | 2009-04-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of the engineered neutralizing antibody m18 complexed to domain 4 of the anthrax protective antigen. J.Mol.Biol., 387, 2009
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6SM8
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![BU of 6sm8 by Molmil](/molmil-images/mine/6sm8) | Human jak1 kinase domain in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | Authors: | Read, J.A, Steuber, H. | Deposit date: | 2019-08-21 | Release date: | 2020-04-29 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor. J.Med.Chem., 63, 2020
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3W7A
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![BU of 3w7a by Molmil](/molmil-images/mine/3w7a) | Crystal Structure of azoreductase AzrC fin complex with sulfone-modified azo dye Acid Red 88 | Descriptor: | 4-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid, CALCIUM ION, FLAVIN MONONUCLEOTIDE, ... | Authors: | Yu, J, Ogata, D, Ooi, T, Yao, M. | Deposit date: | 2013-02-27 | Release date: | 2014-02-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of AzrA and of AzrC complexed with substrate or inhibitor: insight into substrate specificity and catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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2H4E
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![BU of 2h4e by Molmil](/molmil-images/mine/2h4e) | Crystal structure of Cys10 sulfonated transthyretin | Descriptor: | SULFATE ION, Transthyretin | Authors: | Gales, L, Damas, A.M. | Deposit date: | 2006-05-24 | Release date: | 2007-01-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural basis for the protective role of sulfite against transthyretin amyloid formation. Biochim.Biophys.Acta, 1774, 2007
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