5X94
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![BU of 5x94 by Molmil](/molmil-images/mine/5x94) | Crystal structure of SHP2_SH2-CagA EPIYA_D peptide complex | Descriptor: | Cag pathogenicity island protein, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Senda, M, Senda, T. | Deposit date: | 2017-03-05 | Release date: | 2017-09-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Differential Mechanisms for SHP2 Binding and Activation Are Exploited by Geographically Distinct Helicobacter pylori CagA Oncoproteins. Cell Rep, 20, 2017
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7N14
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![BU of 7n14 by Molmil](/molmil-images/mine/7n14) | Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2021-05-26 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.537 Å) | Cite: | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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6KI6
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![BU of 6ki6 by Molmil](/molmil-images/mine/6ki6) | Crystal structure of BCL11A in complex with gamma-globin -115 HPFH region | Descriptor: | B-cell lymphoma/leukemia 11A, DNA (5'-D(*AP*TP*AP*TP*TP*GP*GP*TP*CP*AP*AP*GP*G)-3'), DNA (5'-D(*TP*CP*CP*TP*TP*GP*AP*CP*CP*AP*AP*TP*A)-3'), ... | Authors: | Li, F.D, Yang, Y, Shi, Y.Y. | Deposit date: | 2019-07-17 | Release date: | 2019-09-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into the recognition of gamma-globin gene promoter by BCL11A. Cell Res., 29, 2019
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6AMR
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7NQM
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![BU of 7nqm by Molmil](/molmil-images/mine/7nqm) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQO
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![BU of 7nqo by Molmil](/molmil-images/mine/7nqo) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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5XED
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![BU of 5xed by Molmil](/molmil-images/mine/5xed) | Heterodimer constructed from M61A PA cyt c551-HT cyt c552 and HT cyt c552-PA cyt c551 chimeric proteins | Descriptor: | Cytochrome c-551,Cytochrome c-552, Cytochrome c-552,Cytochrome c-551, HEME C | Authors: | Zhang, M, Nakanishi, T, Yamanaka, M, Nagao, S, Yanagisawa, S, Shomura, Y, Shibata, N, Ogura, T, Higuchi, Y, Hirota, S. | Deposit date: | 2017-04-04 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Rational Design of Domain-Swapping-Based c-Type Cytochrome Heterodimers by Using Chimeric Proteins. Chembiochem, 18, 2017
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7NQN
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![BU of 7nqn by Molmil](/molmil-images/mine/7nqn) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7DWH
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![BU of 7dwh by Molmil](/molmil-images/mine/7dwh) | Complex structure of SAM-dependent methyltransferase ribozyme | Descriptor: | COPPER (II) ION, RNA (45-MER), S-ADENOSYLMETHIONINE, ... | Authors: | Jiang, H.Y, Gao, Y.Q, Chen, D.R, Murchie, A. | Deposit date: | 2021-01-17 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The identification and characterization of a selected SAM-dependent methyltransferase ribozyme that is present in natural sequences Nat Catal, 4, 2021
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7E1T
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![BU of 7e1t by Molmil](/molmil-images/mine/7e1t) | Crystal structure of Rab9A-GTP-Nde1 | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Isoform 2 of Nuclear distribution protein nudE homolog 1, MAGNESIUM ION, ... | Authors: | Zhang, Y, Zhang, T, Ding, J. | Deposit date: | 2021-02-03 | Release date: | 2021-10-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Nde1 is a Rab9 effector for loading late endosomes to cytoplasmic dynein motor complex. Structure, 30, 2022
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7N3L
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![BU of 7n3l by Molmil](/molmil-images/mine/7n3l) | Co-complex CYP46A1 with 0420 (compound 6) | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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7N3M
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![BU of 7n3m by Molmil](/molmil-images/mine/7n3m) | Co-complex CYP46A1 with 0431 (compound 17) | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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5WHA
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![BU of 5wha by Molmil](/molmil-images/mine/5wha) | KRas G12V, bound to GDP and miniprotein 225-11 | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Shim, S.Y, McGee, J.H, Lee, S.-J, Verdine, G.L. | Deposit date: | 2017-07-16 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Exceptionally high-affinity Ras binders that remodel its effector domain. J. Biol. Chem., 293, 2018
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6CHY
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![BU of 6chy by Molmil](/molmil-images/mine/6chy) | STRUCTURE OF CHEMOTAXIS PROTEIN CHEY | Descriptor: | CHEY, SULFATE ION | Authors: | Zhu, X, Rebello, J, Matsumura, P, Volz, K. | Deposit date: | 1996-08-29 | Release date: | 1996-12-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structures of CheY mutants Y106W and T87I/Y106W. CheY activation correlates with movement of residue 106. J.Biol.Chem., 272, 1997
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4OQR
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![BU of 4oqr by Molmil](/molmil-images/mine/4oqr) | Structure of a CYP105AS1 mutant in complex with compactin | Descriptor: | CYP105AS1, Mevastatin, Compactin, ... | Authors: | Leys, D. | Deposit date: | 2014-02-10 | Release date: | 2015-02-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Single-step fermentative production of the cholesterol-lowering drug pravastatin via reprogramming of Penicillium chrysogenum. Proc.Natl.Acad.Sci.USA, 112, 2015
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7DW5
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![BU of 7dw5 by Molmil](/molmil-images/mine/7dw5) | Crystal structure of DUX4 HD1-HD2 domain complexed with ERG sites | Descriptor: | BROMIDE ION, DNA (5'-D(P*CP*GP*AP*CP*TP*TP*GP*AP*TP*GP*AP*GP*AP*TP*TP*AP*GP*AP*CP*TP*G)-3'), Double homeobox protein 4-like protein 2 | Authors: | Zhang, H, Cheng, N, Li, Z, Zhang, W, Dong, X, Huang, J, Meng, G. | Deposit date: | 2021-01-15 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | DNA crosslinking and recombination-activating genes 1/2 (RAG1/2) are required for oncogenic splicing in acute lymphoblastic leukemia. Cancer Commun (Lond), 41, 2021
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6K59
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7E72
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![BU of 7e72 by Molmil](/molmil-images/mine/7e72) | Crystal structure of Tie2-agonistic antibody in complex with human Tie2 Fn2-3 | Descriptor: | 1,2-ETHANEDIOL, Angiopoietin-1 receptor, the chimeric Fab fragment of 3H7 (heavy chain), ... | Authors: | Kim, H.M, Jo, G.H, Hong, H.J, Han, A. | Deposit date: | 2021-02-25 | Release date: | 2021-11-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.094 Å) | Cite: | Structural insights into the clustering and activation of Tie2 receptor mediated by Tie2 agonistic antibody. Nat Commun, 12, 2021
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4ORR
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![BU of 4orr by Molmil](/molmil-images/mine/4orr) | Threedimensional structure of the C65A mutant of Human lipocalin-type Prostaglandin D Synthase olo-form | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Prostaglandin-H2 D-isomerase, SULFATE ION | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | Deposit date: | 2014-02-12 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase. Acta Crystallogr.,Sect.D, 70, 2014
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5WXP
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![BU of 5wxp by Molmil](/molmil-images/mine/5wxp) | Crystal structure of uPA in complex with upain-2-3-W3A | Descriptor: | ALANINE, CYSTEINE, Urokinase-type plasminogen activator chain B, ... | Authors: | Jiang, L, Huang, M. | Deposit date: | 2017-01-08 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Cleavage of peptidic inhibitors by target protease is caused by peptide conformational transition. Biochim. Biophys. Acta, 1862, 2018
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4OS0
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![BU of 4os0 by Molmil](/molmil-images/mine/4os0) | Three-dimensional structure of the C65A-W54F double mutant of Human lipocalin-type Prostaglandin D Synthase apo-form | Descriptor: | Prostaglandin-H2 D-isomerase | Authors: | Perduca, M, Bovi, M, Bertinelli, M, Bertini, E, Destefanis, L, Carrizo, M.E, Capaldi, S, Monaco, H.L. | Deposit date: | 2014-02-12 | Release date: | 2014-08-06 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase. Acta Crystallogr.,Sect.D, 70, 2014
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6KA9
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![BU of 6ka9 by Molmil](/molmil-images/mine/6ka9) | Crosslinked alpha(Fe-CO)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Dark | Descriptor: | BUT-2-ENEDIAL, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-06-21 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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5WZO
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![BU of 5wzo by Molmil](/molmil-images/mine/5wzo) | Crystal structure of human secreted phospholipase A2 group IIE, crystallized with calcium | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
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5WZU
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![BU of 5wzu by Molmil](/molmil-images/mine/5wzu) | Crystal structure of human secreted phospholipase A2 group IIE with Compound 24 | Descriptor: | 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
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7NDF
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![BU of 7ndf by Molmil](/molmil-images/mine/7ndf) | |