7PV6
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![BU of 7pv6 by Molmil](/molmil-images/mine/7pv6) | CARM1 in complex with EML734 | Descriptor: | 1,2-ETHANEDIOL, Histone-arginine methyltransferase CARM1, TETRAETHYLENE GLYCOL, ... | Authors: | Marechal, N, Cura, V, Troffer-Charlier, N, Bonnefond, L, Cavarelli, J. | Deposit date: | 2021-10-01 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach. J.Med.Chem., 65, 2022
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4R69
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![BU of 4r69 by Molmil](/molmil-images/mine/4r69) | Lactate Dehydrogenase in complex with inhibitor compound 13 | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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7POJ
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![BU of 7poj by Molmil](/molmil-images/mine/7poj) | Prodomain bound BMP10 crystal form 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Bone morphogenetic protein 10, TETRAETHYLENE GLYCOL | Authors: | Guo, J, Yu, M, Li, W. | Deposit date: | 2021-09-09 | Release date: | 2022-05-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystal structures of BMPRII extracellular domain in binary and ternary receptor complexes with BMP10. Nat Commun, 13, 2022
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4MH0
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![BU of 4mh0 by Molmil](/molmil-images/mine/4mh0) | Selective activation of Epac1 and Epac2 | Descriptor: | (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide, Rap guanine nucleotide exchange factor 4, Ras-related protein Rap-1b, ... | Authors: | Rehmann, H. | Deposit date: | 2013-08-29 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Selective activation of Epac1 and Epac2 To be Published
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4MGY
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![BU of 4mgy by Molmil](/molmil-images/mine/4mgy) | Selective activation of Epac1 and Epac2 | Descriptor: | (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide, Rap guanine nucleotide exchange factor 4, Ras-related protein Rap-1b, ... | Authors: | Rehmann, H. | Deposit date: | 2013-08-29 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective activation of Epac1 and Epac2 To be Published
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8G8V
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![BU of 8g8v by Molmil](/molmil-images/mine/8g8v) | |
7NDW
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![BU of 7ndw by Molmil](/molmil-images/mine/7ndw) | ThyX-FADH2 soaked with 20 mM Formaldehyde | Descriptor: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Flavin-dependent thymidylate synthase, ... | Authors: | Bou-Nader, C, Pecqueur, L, Hamdane, D. | Deposit date: | 2021-02-02 | Release date: | 2021-07-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | An enzymatic activation of formaldehyde for nucleotide methylation. Nat Commun, 12, 2021
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4GJS
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![BU of 4gjs by Molmil](/molmil-images/mine/4gjs) | Streptavidin-K121H | Descriptor: | Rhodium, Streptavidin, trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+) | Authors: | Heinisch, T, Schirmer, T. | Deposit date: | 2012-08-10 | Release date: | 2013-02-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A dual anchoring strategy for the localization and activation of artificial metalloenzymes based on the biotin-streptavidin technology. J.Am.Chem.Soc., 135, 2013
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4MGZ
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![BU of 4mgz by Molmil](/molmil-images/mine/4mgz) | Selective activation of Epac1 and Epac2 | Descriptor: | (2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide, Rap guanine nucleotide exchange factor 4, Ras-related protein Rap-1b, ... | Authors: | Rehmann, H. | Deposit date: | 2013-08-29 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Selective activation of Epac1 and Epac2 To be Published
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4PJB
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![BU of 4pjb by Molmil](/molmil-images/mine/4pjb) | Structure of human MR1-5-OP-RU in complex with human MAIT B-F3-C1 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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3ZLK
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![BU of 3zlk by Molmil](/molmil-images/mine/3zlk) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE | Authors: | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H. | Deposit date: | 2013-02-01 | Release date: | 2013-02-20 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.952 Å) | Cite: | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa. ACS Chem. Biol., 8, 2013
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4Y6Q
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![BU of 4y6q by Molmil](/molmil-images/mine/4y6q) | Human SIRT2 in complex with 2-O-myristoyl-ADP-ribose | Descriptor: | NAD-dependent protein deacetylase sirtuin-2, ZINC ION, [(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate | Authors: | Kudo, N, Ito, A, Yoshida, M. | Deposit date: | 2015-02-13 | Release date: | 2016-01-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Kinetic and Structural Basis for Acyl-Group Selectivity and NAD(+) Dependence in Sirtuin-Catalyzed Deacylation. Biochemistry, 54, 2015
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4LHU
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![BU of 4lhu by Molmil](/molmil-images/mine/4lhu) | Crystal Structure of 9C2 TCR bound to CD1d | Descriptor: | (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Uldrich, A.P, Le Nours, J, Pellicci, D.G, Gras, S, Rossjohn, J, Godfrey, D.I. | Deposit date: | 2013-07-01 | Release date: | 2013-10-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | CD1d-lipid antigen recognition by the gamma delta TCR. Nat.Immunol., 14, 2013
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4PJ9
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![BU of 4pj9 by Molmil](/molmil-images/mine/4pj9) | Structure of human MR1-5-OP-RU in complex with human MAIT TRAJ20 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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5A1G
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![BU of 5a1g by Molmil](/molmil-images/mine/5a1g) | The structure of Human MAT2A in complex with S-adenosylethionine and PPNP. | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (DIPHOSPHONO)AMINOPHOSPHONIC ACID, IMIDAZOLE, ... | Authors: | Murray, B, Antonyuk, S.V, Marina, A, Lu, S.C, Mato, J.M, Hasnain, S.S, Rojas, A.L. | Deposit date: | 2015-04-30 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystallography Captures Catalytic Steps in Human Methionine Adenosyltransferase Enzymes. Proc.Natl.Acad.Sci.USA, 113, 2016
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7Q6N
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![BU of 7q6n by Molmil](/molmil-images/mine/7q6n) | Structure of WrbA from Salmonella Typhimurium bound to ME0052 | Descriptor: | 2-azanyl-4,6-bis(bromanyl)phenol, FLAVIN MONONUCLEOTIDE, NAD(P)H dehydrogenase (quinone), ... | Authors: | Gabrielsen, M, Beckham, K.S.H, Roe, A.J. | Deposit date: | 2021-11-08 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structures of WrbA, a spurious target of the salicylidene acylhydrazide inhibitors of type III secretion in Gram-negative pathogens, and verification of improved specificity of next-generation compounds. Microbiology (Reading, Engl.), 168, 2022
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7NUV
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![BU of 7nuv by Molmil](/molmil-images/mine/7nuv) | |
3W68
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![BU of 3w68 by Molmil](/molmil-images/mine/3w68) | Crystal structure of mouse alpha-tocopherol transfer protein in complex with alpha-tocopherol and phosphatidylinositol-(4,5)-bisphosphate | Descriptor: | (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL, (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE, (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXY BUTOXY)PROPYL BUTYRATE, ... | Authors: | Ohto, U, Satow, Y. | Deposit date: | 2013-02-11 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Impaired alpha-TTP-PIPs interaction underlies familial vitamin E deficiency Science, 340, 2013
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4PJ8
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![BU of 4pj8 by Molmil](/molmil-images/mine/4pj8) | Structure of human MR1-5-OP-RU in complex with human MAIT TRBV20 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, Major histocompatibility complex class I-related gene protein, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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4PJA
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![BU of 4pja by Molmil](/molmil-images/mine/4pja) | Structure of human MR1-5-OP-RU in complex with human MAIT B-B10 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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3ZS0
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![BU of 3zs0 by Molmil](/molmil-images/mine/3zs0) | Human Myeloperoxidase inactivated by TX2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE, ACETATE ION, ... | Authors: | Tiden, A.K, Sjogren, T, Svensson, M, Bernlind, A, Senthilmohan, R, Auchere, F, Norman, H, Markgren, P.O, Gustavsson, S, Schmidt, S, Lundquist, S, Forbes, L.V, Magon, N.J, Jameson, G.N, Eriksson, H, Kettle, A.J. | Deposit date: | 2011-06-21 | Release date: | 2011-08-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Thioxanthines are Mechanism-Based Inactivators of Myeloperoxidase that Block Oxidative Stress During Inflammation. J.Biol.Chem., 286, 2011
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5CR1
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![BU of 5cr1 by Molmil](/molmil-images/mine/5cr1) | Crystal structure of TTR/resveratrol/T4 complex | Descriptor: | 3,5,3',5'-TETRAIODO-L-THYRONINE, RESVERATROL, Transthyretin | Authors: | Zanotti, G, Florio, P, Folli, C, Cianci, M, Del Rio, D, Berni, R. | Deposit date: | 2015-07-22 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.545 Å) | Cite: | Transthyretin Binding Heterogeneity and Anti-amyloidogenic Activity of Natural Polyphenols and Their Metabolites. J.Biol.Chem., 290, 2015
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4PJD
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![BU of 4pjd by Molmil](/molmil-images/mine/4pjd) | Structure of human MR1-5-OP-RU in complex with human MAIT C-C10 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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4PJC
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![BU of 4pjc by Molmil](/molmil-images/mine/4pjc) | Structure of human MR1-5-OP-RU in complex with human MAIT C-A11 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-2-microglobulin, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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4PJ7
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![BU of 4pj7 by Molmil](/molmil-images/mine/4pj7) | Structure of human MR1-5-OP-RU in complex with human MAIT TRBV6-4 TCR | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, Major histocompatibility complex class I-related gene protein, ... | Authors: | Birkinshaw, R.W, Rossjohn, J. | Deposit date: | 2014-05-12 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells. J.Exp.Med., 211, 2014
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