6WTP
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![BU of 6wtp by Molmil](/molmil-images/mine/6wtp) | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 | Descriptor: | GLYCEROL, Tyrosine-protein kinase JAK2, tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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6WTO
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![BU of 6wto by Molmil](/molmil-images/mine/6wto) | Human JAK2 JH1 domain in complex with Baricitinib | Descriptor: | 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2 | Authors: | Yu, S, Nithianantham, S, Fischer, M. | Deposit date: | 2020-05-03 | Release date: | 2021-05-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia. Blood, 138, 2021
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7CL0
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![BU of 7cl0 by Molmil](/molmil-images/mine/7cl0) | Crystal structure of human SIRT6 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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7CL1
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![BU of 7cl1 by Molmil](/molmil-images/mine/7cl1) | Human SIRT6 in complex with allosteric activator MDL-801 (3.2A) | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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6KQX
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![BU of 6kqx by Molmil](/molmil-images/mine/6kqx) | Crystal structure of Yijc from B. subtilis in complex with UDP | Descriptor: | URIDINE-5'-DIPHOSPHATE, Uncharacterized UDP-glucosyltransferase YjiC | Authors: | Hu, Y.M, Dai, L.H, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2019-08-20 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Structural dissection of unnatural ginsenoside-biosynthetic UDP-glycosyltransferase Bs-YjiC from Bacillus subtilis for substrate promiscuity. Biochem.Biophys.Res.Commun., 534, 2021
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6LAA
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![BU of 6laa by Molmil](/molmil-images/mine/6laa) | Crystal structure of full-length CYP116B46 from Tepidiphilus thermophilus | Descriptor: | 1,2-ETHANEDIOL, CARBONATE ION, Cytochrome P450, ... | Authors: | Zhang, L.L, Ko, T.P, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2019-11-12 | Release date: | 2020-06-10 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural insight into the electron transfer pathway of a self-sufficient P450 monooxygenase. Nat Commun, 11, 2020
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6KQW
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![BU of 6kqw by Molmil](/molmil-images/mine/6kqw) | Crystal structure of Yijc from B. subtilis | Descriptor: | CITRIC ACID, Uncharacterized UDP-glucosyltransferase YjiC | Authors: | Hu, Y.M, Dai, L.H, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2019-08-20 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural dissection of unnatural ginsenoside-biosynthetic UDP-glycosyltransferase Bs-YjiC from Bacillus subtilis for substrate promiscuity. Biochem.Biophys.Res.Commun., 534, 2021
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6LDL
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![BU of 6ldl by Molmil](/molmil-images/mine/6ldl) | Crystal structure of CYP116B46-N(20-445) from Tepidiphilus thermophilus in complex with HEME | Descriptor: | BICINE, Cytochrome P450, GLYCEROL, ... | Authors: | Zhang, L.L, Xie, Z.Z, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Structural insight into the electron transfer pathway of a self-sufficient P450 monooxygenase. Nat Commun, 11, 2020
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7CMA
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![BU of 7cma by Molmil](/molmil-images/mine/7cma) | Structure of A151R from African swine fever virus Georgia | Descriptor: | A151R, ZINC ION | Authors: | Niu, D, Liu, K, Huang, J, Chen, C, Liu, W, Guo, R. | Deposit date: | 2020-07-26 | Release date: | 2021-06-02 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure basis of non-structural protein pA151R from African Swine Fever Virus. Biochem.Biophys.Res.Commun., 532, 2020
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7CWQ
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![BU of 7cwq by Molmil](/molmil-images/mine/7cwq) | Crystal structure of a novel cutinase from Burkhoderiales bacterium RIFCSPLOWO2_02_FULL_57_36 | Descriptor: | DLH domain-containing protein, SULFATE ION | Authors: | Han, X, Liu, W.D, Zheng, Y.Y, Chen, C.C, Guo, R.T. | Deposit date: | 2020-08-30 | Release date: | 2021-05-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | General features to enhance enzymatic activity of poly(ethylene terephthalate) hydrolysis. Nat Catal, 4, 2021
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4UIP
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![BU of 4uip by Molmil](/molmil-images/mine/4uip) | The complex structure of extracellular domain of EGFR with Repebody (rAC1). | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EPIDERMAL GROWTH FACTOR RECEPTOR, ... | Authors: | Kang, Y.J, Cha, Y.J, Cho, H.S, Lee, J.J, Kim, H.S. | Deposit date: | 2015-03-31 | Release date: | 2015-11-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Enzymatic Prenylation and Oxime Ligation for the Synthesis of Stable and Homogeneous Protein-Drug Conjugates for Targeted Therapy. Angew.Chem.Int.Ed.Engl., 54, 2015
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5KX9
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![BU of 5kx9 by Molmil](/molmil-images/mine/5kx9) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch. Rna Biol., 13, 2016
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3L59
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![BU of 3l59 by Molmil](/molmil-images/mine/3l59) | Structure of BACE Bound to SCH710413 | Descriptor: | (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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8SPB
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![BU of 8spb by Molmil](/molmil-images/mine/8spb) | Caspase-4/Pro-IL-18 complex | Descriptor: | Caspase-4 subunit p10, Caspase-4 subunit p20, Interleukin-18 | Authors: | Pascal, D, Dong, Y, Wu, H, Jon, K. | Deposit date: | 2023-05-02 | Release date: | 2023-11-22 | Last modified: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural insights into cytokine cleavage by inflammatory caspase-4. Nature, 624, 2023
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3L58
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![BU of 3l58 by Molmil](/molmil-images/mine/3l58) | Structure of BACE Bound to SCH589432 | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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3L5B
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![BU of 3l5b by Molmil](/molmil-images/mine/3l5b) | Structure of BACE Bound to SCH713601 | Descriptor: | (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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3L5E
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![BU of 3l5e by Molmil](/molmil-images/mine/3l5e) | Structure of BACE Bound to SCH736062 | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | Authors: | Strickland, C, Zhu, Z. | Deposit date: | 2009-12-21 | Release date: | 2010-02-16 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation J.Med.Chem., 53, 2010
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8H2U
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![BU of 8h2u by Molmil](/molmil-images/mine/8h2u) | X-ray Structure of photosystem I-LHCI super complex from Chlamydomonas reinhardtii. | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Tanaka, H, Kubota-Kawai, H, Misumi, Y, Kurisu, G. | Deposit date: | 2022-10-07 | Release date: | 2023-06-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Three structures of PSI-LHCI from Chlamydomonas reinhardtii suggest a resting state re-activated by ferredoxin. Biochim Biophys Acta Bioenerg, 1864, 2023
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8X5D
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![BU of 8x5d by Molmil](/molmil-images/mine/8x5d) | |
7N68
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![BU of 7n68 by Molmil](/molmil-images/mine/7n68) | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988288 | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, Polymerase acidic protein,Polymerase acidic protein, ... | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | Deposit date: | 2021-06-07 | Release date: | 2022-06-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential. Eur.J.Med.Chem., 247, 2023
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6PI7
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![BU of 6pi7 by Molmil](/molmil-images/mine/6pi7) | |
1I9B
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![BU of 1i9b by Molmil](/molmil-images/mine/1i9b) | X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETYLCHOLINE BINDING PROTEIN, CALCIUM ION | Authors: | Brejc, K, van Dijk, W.J, Klaassen, R, Schuurmans, M, van der Oost, J, Smit, A.B, Sixma, T.K. | Deposit date: | 2001-03-18 | Release date: | 2001-05-16 | Last modified: | 2018-03-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of an ACh-binding protein reveals the ligand-binding domain of nicotinic receptors. Nature, 411, 2001
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6P5W
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![BU of 6p5w by Molmil](/molmil-images/mine/6p5w) | Structure of DCN1 bound to 3-methyl-N-((4S,5S)-3-methyl-6-oxo-1-phenyl-4-(p-tolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide | Descriptor: | 3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide, Lysozyme,DCN1-like protein 1 chimera | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | Deposit date: | 2019-05-31 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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6P5V
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![BU of 6p5v by Molmil](/molmil-images/mine/6p5v) | Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Lysozyme,DCN1-like protein 1 fusion, N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide | Authors: | Guy, R.K, Kim, H.S, Hammill, J.T, Scott, D.C, Schulman, B.A. | Deposit date: | 2019-05-31 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.398 Å) | Cite: | Discovery of Novel Pyrazolo-pyridone DCN1 Inhibitors Controlling Cullin Neddylation. J.Med.Chem., 62, 2019
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5EBD
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![BU of 5ebd by Molmil](/molmil-images/mine/5ebd) | Crystal structure of EccB1 of Mycobacterium tuberculosis in spacegroup P21 (state IV) | Descriptor: | CALCIUM ION, CHLORIDE ION, ESX-1 secretion system protein eccB1 | Authors: | Zhang, X.L, Qi, C, Xie, X.Q, Li, D.F, Bi, L.J. | Deposit date: | 2015-10-19 | Release date: | 2016-02-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystallographic observation of the movement of the membrane-distal domain of the T7SS core component EccB1 from Mycobacterium tuberculosis. Acta Crystallogr.,Sect.F, 72, 2016
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