8A06
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8U8L
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![BU of 8u8l by Molmil](/molmil-images/mine/8u8l) | X-ray crystal structure of TEBP-2 MCD3 with ds DNA | Descriptor: | CESIUM ION, DNA (5'-D(*CP*TP*GP*TP*TP*AP*GP*GP*CP*TP*TP*AP*GP*GP*CP*TP*TP*AP*G)-3'), DNA (5'-D(*TP*CP*TP*AP*AP*GP*CP*CP*TP*AP*AP*GP*CP*CP*TP*AP*AP*CP*A)-3'), ... | Authors: | Nandakumar, J, Padmanaban, S. | Deposit date: | 2023-09-18 | Release date: | 2024-04-03 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Caenorhabditis elegans telomere-binding proteins TEBP-1 and TEBP-2 adapt the Myb module to dimerize and bind telomeric DNA. Proc.Natl.Acad.Sci.USA, 121, 2024
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5CDN
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![BU of 5cdn by Molmil](/molmil-images/mine/5cdn) | 2.8A structure of etoposide with S.aureus DNA gyrase and DNA | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP**GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3'), DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*C*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*C)-3'), ... | Authors: | Bax, B.D, Srikannathasan, V, Chan, P.F. | Deposit date: | 2015-07-04 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin. Nat Commun, 6, 2015
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8U8M
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![BU of 8u8m by Molmil](/molmil-images/mine/8u8m) | X-ray crystal structure of TEBP-1 MCD2 homodimer | Descriptor: | COBALT (II) ION, Double-strand telomeric DNA-binding proteins 1 | Authors: | Nandakumar, J, Padmanaban, S. | Deposit date: | 2023-09-18 | Release date: | 2024-04-03 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Caenorhabditis elegans telomere-binding proteins TEBP-1 and TEBP-2 adapt the Myb module to dimerize and bind telomeric DNA. Proc.Natl.Acad.Sci.USA, 121, 2024
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5CEO
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![BU of 5ceo by Molmil](/molmil-images/mine/5ceo) | DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile | Descriptor: | 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12 | Authors: | HARRIS, S.F, YIN, J. | Deposit date: | 2015-07-07 | Release date: | 2015-10-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12). J.Med.Chem., 58, 2015
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6YOZ
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![BU of 6yoz by Molmil](/molmil-images/mine/6yoz) | HiCel7B labelled with b-1,4-glucosyl cyclophellitol | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
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6YQ0
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![BU of 6yq0 by Molmil](/molmil-images/mine/6yq0) | Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | Descriptor: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | Deposit date: | 2020-04-16 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol., 15, 2020
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7FEC
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7FEB
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![BU of 7feb by Molmil](/molmil-images/mine/7feb) | |
7FED
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8T9B
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![BU of 8t9b by Molmil](/molmil-images/mine/8t9b) | Structure of the CK variant of Fab F1 (FabC-F1) in complex with the C-terminal FN3 domain of EphA2 | Descriptor: | CK variant of Fab F1 heavy chain, CK variant of Fab F1 light chain, Ephrin type-A receptor 2 | Authors: | Singer, A.U, Bruce, H.A, Enderle, L, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | Deposit date: | 2023-06-23 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Engineered Antigen-binding Fragments for Enhanced Crystallization of Antibody:Antigen Complexes To be Published
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7C82
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![BU of 7c82 by Molmil](/molmil-images/mine/7c82) | Crystal structure of AlinE4, a SGNH-hydrolase family esterase | Descriptor: | ACETATE ION, ALANINE, CADMIUM ION, ... | Authors: | Li, Z, Li, J. | Deposit date: | 2020-05-28 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Structure-guided protein engineering increases enzymatic activities of the SGNH family esterases. Biotechnol Biofuels, 13, 2020
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6G3I
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![BU of 6g3i by Molmil](/molmil-images/mine/6g3i) | Crystal structure of EDDS lyase in complex with N-(2-aminoethyl)aspartic acid (AEAA) | Descriptor: | (2~{S})-2-(2-azanylethylamino)butanedioic acid, Argininosuccinate lyase, FUMARIC ACID | Authors: | Poddar, H, Thunnissem, A.M.W.H, Poelarends, G.J. | Deposit date: | 2018-03-25 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Structural Basis for the Catalytic Mechanism of Ethylenediamine- N, N'-disuccinic Acid Lyase, a Carbon-Nitrogen Bond-Forming Enzyme with a Broad Substrate Scope. Biochemistry, 57, 2018
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6G3F
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![BU of 6g3f by Molmil](/molmil-images/mine/6g3f) | Crystal structure of EDDS lyase in complex with fumarate | Descriptor: | Argininosuccinate lyase, DI(HYDROXYETHYL)ETHER, FUMARIC ACID | Authors: | Poddar, H, Thunnissem, A.M.W.H, Poelarends, G.J. | Deposit date: | 2018-03-25 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.222 Å) | Cite: | Structural Basis for the Catalytic Mechanism of Ethylenediamine- N, N'-disuccinic Acid Lyase, a Carbon-Nitrogen Bond-Forming Enzyme with a Broad Substrate Scope. Biochemistry, 57, 2018
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5CEN
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![BU of 5cen by Molmil](/molmil-images/mine/5cen) | Crystal structure of DLK (kinase domain) | Descriptor: | Mitogen-activated protein kinase kinase kinase 12 | Authors: | HARRIS, S.F, YIN, J. | Deposit date: | 2015-07-07 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12). J.Med.Chem., 58, 2015
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7F7W
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![BU of 7f7w by Molmil](/molmil-images/mine/7f7w) | JAK2-JH2 | Descriptor: | 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2 | Authors: | Niu, L. | Deposit date: | 2021-06-30 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms. Blood Cancer J, 12, 2022
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3SW2
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![BU of 3sw2 by Molmil](/molmil-images/mine/3sw2) | X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide | Descriptor: | 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X, ... | Authors: | Klei, H.E. | Deposit date: | 2011-07-13 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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7C84
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![BU of 7c84 by Molmil](/molmil-images/mine/7c84) | Esterase AlinE4 mutant, D162A | Descriptor: | ACETATE ION, CADMIUM ION, GLYCEROL, ... | Authors: | Li, Z, Li, J. | Deposit date: | 2020-05-28 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.552 Å) | Cite: | Structure-guided protein engineering increases enzymatic activities of the SGNH family esterases. Biotechnol Biofuels, 13, 2020
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6G3H
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![BU of 6g3h by Molmil](/molmil-images/mine/6g3h) | Crystal structure of EDDS lyase in complex with SS-EDDS | Descriptor: | (2~{S})-2-[2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]butanedioic acid, Argininosuccinate lyase | Authors: | Poddar, H, Thunnissem, A.M.W.H, Poelarends, G.J. | Deposit date: | 2018-03-25 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.269 Å) | Cite: | Structural Basis for the Catalytic Mechanism of Ethylenediamine- N, N'-disuccinic Acid Lyase, a Carbon-Nitrogen Bond-Forming Enzyme with a Broad Substrate Scope. Biochemistry, 57, 2018
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5GMQ
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![BU of 5gmq by Molmil](/molmil-images/mine/5gmq) | Structure of MERS-CoV RBD in complex with a fully human antibody MCA1 | Descriptor: | 1,2-ETHANEDIOL, MCA1 heavy chain, MCA1 light chain, ... | Authors: | Chen, C, Wang, J.M, Zou, T.T, Gao, X.P, Cui, S, Jin, Q. | Deposit date: | 2016-07-15 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Human Neutralizing Monoclonal Antibody Inhibition of Middle East Respiratory Syndrome Coronavirus Replication in the Common Marmoset. J. Infect. Dis., 215, 2017
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3LAL
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![BU of 3lal by Molmil](/molmil-images/mine/3lal) | Crystal structure of HIV-1 reverse transcriptase in complex with N1-ethyl pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile, HIV Reverse transcriptase, SULFATE ION | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | N1-Alkyl pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
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5CDQ
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![BU of 5cdq by Molmil](/molmil-images/mine/5cdq) | 2.95A structure of Moxifloxacin with S.aureus DNA gyrase and DNA | Descriptor: | 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DNA (5'-D(P*GP*AP*GP*CP*GP*TP*AP*T*GP*GP*CP*CP*AP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D, Srikannathasan, V, Chan, P.F. | Deposit date: | 2015-07-04 | Release date: | 2015-12-16 | Last modified: | 2016-12-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin. Nat Commun, 6, 2015
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4OKY
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![BU of 4oky by Molmil](/molmil-images/mine/4oky) | Crystal structure of PvuRts1I, a 5-hydroxymethylcytosine DNA restriction endonuclease | Descriptor: | Restriction endonuclease PvuRts1 I | Authors: | Wang, C.L, Shao, C, Zang, J.Y. | Deposit date: | 2014-01-23 | Release date: | 2014-09-10 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for the substrate selectivity of PvuRts1I, a 5-hydroxymethylcytosine DNA restriction endonuclease Acta Crystallogr.,Sect.D, 70, 2014
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3LAK
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![BU of 3lak by Molmil](/molmil-images/mine/3lak) | Crystal structure of HIV-1 reverse transcriptase in complex with N1-heterocycle pyrimidinedione non-nucleoside inhibitor | Descriptor: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile, CHLORIDE ION, HIV Reverse transcriptase, ... | Authors: | Lansdon, E.B, Mitchell, M.L. | Deposit date: | 2010-01-06 | Release date: | 2010-02-23 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | N1-Heterocyclic pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
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5CEP
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![BU of 5cep by Molmil](/molmil-images/mine/5cep) | |