8OHZ
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![BU of 8ohz by Molmil](/molmil-images/mine/8ohz) | Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep1) | Descriptor: | (2~{S},3~{R})-2-[2-[4-[2-(4-ethylphenyl)hydrazinyl]phenyl]ethanoylamino]-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-butanamide, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Morstein, J, Amatuni, A, Schuster, A, Kuttenlochner, W, Ko, T, Groll, M, Adibekian, A, Renata, H, Trauner, D.H. | Deposit date: | 2023-03-21 | Release date: | 2023-12-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Optical Control of Proteasomal Protein Degradation with a Photoswitchable Lipopeptide. Angew.Chem.Int.Ed.Engl., 63, 2024
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4WHA
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![BU of 4wha by Molmil](/molmil-images/mine/4wha) | Lipoxygenase-1 (soybean) L546A/L754A mutant | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FE (III) ION, ... | Authors: | Scouras, A.D, Carr, C.A.M, Hu, S, Klinman, J.P. | Deposit date: | 2014-09-21 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Extremely elevated room-temperature kinetic isotope effects quantify the critical role of barrier width in enzymatic C-H activation. J.Am.Chem.Soc., 136, 2014
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7M7D
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![BU of 7m7d by Molmil](/molmil-images/mine/7m7d) | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | Descriptor: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leonard, P.G, Cross, J.B. | Deposit date: | 2021-03-27 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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8OHX
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![BU of 8ohx by Molmil](/molmil-images/mine/8ohx) | Crystal structure of Beta-glucuronidase from Escherichia coli in complex with siastatin B derived inhibitor | Descriptor: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid, Beta-D-glucuronidase | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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3VMQ
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![BU of 3vmq by Molmil](/molmil-images/mine/3vmq) | Crystal structure of Staphylococcus aureus membrane-bound transglycosylase: Apoenzyme | Descriptor: | MAGNESIUM ION, Monofunctional glycosyltransferase | Authors: | Huang, C.Y, Shih, H.W, Lin, L.Y, Tien, Y.W, Cheng, T.J.R, Cheng, W.C, Wong, C.H, Ma, C. | Deposit date: | 2011-12-15 | Release date: | 2012-04-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.518 Å) | Cite: | Crystal structure of Staphylococcus aureus transglycosylase in complex with a lipid II analog and elucidation of peptidoglycan synthesis mechanism Proc.Natl.Acad.Sci.USA, 109, 2012
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8OI1
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![BU of 8oi1 by Molmil](/molmil-images/mine/8oi1) | Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep4) | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | Authors: | Morstein, J, Amatuni, A, Schuster, A, Kuttenlochner, W, Ko, T, Groll, M, Adibekian, A, Renata, H, Trauner, D.H. | Deposit date: | 2023-03-21 | Release date: | 2023-12-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Optical Control of Proteasomal Protein Degradation with a Photoswitchable Lipopeptide. Angew.Chem.Int.Ed.Engl., 63, 2024
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7MDZ
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![BU of 7mdz by Molmil](/molmil-images/mine/7mdz) | 80S rabbit ribosome stalled with benzamide-CHX | Descriptor: | 18S rRNA, 28S rRNA, 40S ribosomal protein S21, ... | Authors: | Koga, Y, Hoang, E.M, Park, Y, Keszei, A.F.A, Murray, J, Shao, S, Liau, B.B. | Deposit date: | 2021-04-06 | Release date: | 2021-09-01 | Last modified: | 2021-09-15 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Discovery of C13-Aminobenzoyl Cycloheximide Derivatives that Potently Inhibit Translation Elongation. J.Am.Chem.Soc., 143, 2021
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7M63
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![BU of 7m63 by Molmil](/molmil-images/mine/7m63) | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Leonard, P.G, Cross, J.B. | Deposit date: | 2021-03-25 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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8OHQ
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![BU of 8ohq by Molmil](/molmil-images/mine/8ohq) | Crystal structure of human heparanase in complex with competitive inhibitor derrived from siastatin B | Descriptor: | (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Davies, G.J, Overkleeft, H.S, Armstrong, Z, Yurong, C. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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8OHV
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![BU of 8ohv by Molmil](/molmil-images/mine/8ohv) | Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor | Descriptor: | (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, SULFATE ION, beta-glucuronidase from Acidobacterium capsulatum | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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4WKV
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![BU of 4wkv by Molmil](/molmil-images/mine/4wkv) | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ | Descriptor: | Acyl-homoserine lactone acylase PvdQ, GLYCEROL, trihydroxy(octyl)borate(1-) | Authors: | Wu, R, Clevenger, K.D, Fast, W, Liu, D. | Deposit date: | 2014-10-03 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.1434 Å) | Cite: | n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ. Biochemistry, 53, 2014
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4WLE
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![BU of 4wle by Molmil](/molmil-images/mine/4wle) | |
8OHR
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![BU of 8ohr by Molmil](/molmil-images/mine/8ohr) | Crystal structure of human heparanase in complex with glucuronic acid configured 3-geminal diol iminosugar inhibitor | Descriptor: | (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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7MGU
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![BU of 7mgu by Molmil](/molmil-images/mine/7mgu) | |
8OHT
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![BU of 8oht by Molmil](/molmil-images/mine/8oht) | Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with competitive inhibitor derrived from siastatin B | Descriptor: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid, SULFATE ION, beta-glucuronidase from Acidobacterium capsulatum | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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8OHU
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![BU of 8ohu by Molmil](/molmil-images/mine/8ohu) | Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with glucuronic acid configured isofagamine | Descriptor: | (3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid, beta-glucuronidase from Acidobacterium capsulatum | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2023-03-21 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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8OGX
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![BU of 8ogx by Molmil](/molmil-images/mine/8ogx) | Beta-glucuronidase from Acidobacterium capsulatum in complex with inhibitor R3794 | Descriptor: | (3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid, PHOSPHATE ION, beta-glucuronidase from Acidobacterium capsulatum | Authors: | Moran, E.M, Davies, G.J, Chen, C, Nieuwendijk, E.V, Wu, L, Skoulikopoulou, F, Riet, V.V, Overkleeft, H.S, Armstrong, Z. | Deposit date: | 2023-03-20 | Release date: | 2024-01-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B. J.Am.Chem.Soc., 146, 2024
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4WG2
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![BU of 4wg2 by Molmil](/molmil-images/mine/4wg2) | P411BM3-CIS T438S I263F regioselective C-H amination catalyst | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Hyster, T.K, Farwell, C.C, Buller, A.R, McIntosh, J.A, Arnold, F.H. | Deposit date: | 2014-09-17 | Release date: | 2014-11-05 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Enzyme-controlled nitrogen-atom transfer enables regiodivergent C-h amination. J.Am.Chem.Soc., 136, 2014
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8ORO
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![BU of 8oro by Molmil](/molmil-images/mine/8oro) | CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS | Descriptor: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, D(-)-TARTARIC ACID, ... | Authors: | Bui, S, Steiner, R.A. | Deposit date: | 2023-04-15 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
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4WGX
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![BU of 4wgx by Molmil](/molmil-images/mine/4wgx) | Crystal Structure of Molinate Hydrolase | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, COBALT (II) ION, Molinate hydrolase | Authors: | Sugrue, E, Carr, P.D, Fraser, N.J, Hopkins, D.H, Jackson, C.J. | Deposit date: | 2014-09-19 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Evolutionary Expansion of the Amidohydrolase Superfamily in Bacteria in Response to the Synthetic Compounds Molinate and Diuron. Appl.Environ.Microbiol., 81, 2015
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4WHP
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![BU of 4whp by Molmil](/molmil-images/mine/4whp) | |
4WVC
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![BU of 4wvc by Molmil](/molmil-images/mine/4wvc) | Crystal structure of GH63 mannosylglycerate hydrolase from Thermus thermophilus HB8 in complex with Tris and D-glycerate | Descriptor: | (2R)-2,3-DIHYDROXYPROPANOIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Miyazaki, T, Ichikawa, M, Nishikawa, A, Tonozuka, T. | Deposit date: | 2014-11-05 | Release date: | 2015-03-11 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure and substrate-binding mode of GH63 mannosylglycerate hydrolase from Thermus thermophilus HB8. J.Struct.Biol., 190, 2015
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6ZUJ
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![BU of 6zuj by Molmil](/molmil-images/mine/6zuj) | Human serine racemase holoenzyme from 20% DMSO soak (XChem crystallographic fragment screen). | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Koulouris, C.R, Bax, B.D, Roe, S.M, Atack, J.R. | Deposit date: | 2020-07-23 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Tyrosine 121 moves revealing a ligandable pocket that couples catalysis to ATP-binding in serine racemase. Commun Biol, 5, 2022
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3VMT
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![BU of 3vmt by Molmil](/molmil-images/mine/3vmt) | Crystal structure of Staphylococcus aureus membrane-bound transglycosylase in complex with a Lipid II analog | Descriptor: | MAGNESIUM ION, Monofunctional glycosyltransferase, [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate | Authors: | Huang, C.Y, Shih, H.W, Lin, L.Y, Tien, Y.W, Cheng, T.J.R, Cheng, W.C, Wong, C.H, Ma, C. | Deposit date: | 2011-12-15 | Release date: | 2012-04-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Crystal structure of Staphylococcus aureus transglycosylase in complex with a lipid II analog and elucidation of peptidoglycan synthesis mechanism Proc.Natl.Acad.Sci.USA, 109, 2012
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7MBF
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![BU of 7mbf by Molmil](/molmil-images/mine/7mbf) | codeinone reductase isoform 1.3 Apo form | Descriptor: | NADPH-dependent codeinone reductase 1-3 | Authors: | Carr, S.C, Ng, K.K.S. | Deposit date: | 2021-03-31 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural studies of codeinone reductase reveal novel insights into aldo-keto reductase function in benzylisoquinoline alkaloid biosynthesis. J.Biol.Chem., 297, 2021
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