6ZS1
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![BU of 6zs1 by Molmil](/molmil-images/mine/6zs1) | Chaetomium thermophilum CuZn-superoxide dismutase | Descriptor: | COPPER (II) ION, GLYCEROL, PHOSPHATE ION, ... | Authors: | Papageorgiou, A.C, Mohsin, I. | Deposit date: | 2020-07-15 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Crystal Structure of a Cu,Zn Superoxide Dismutase From the Thermophilic Fungus Chaetomium thermophilum. Protein Pept.Lett., 28, 2021
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4OSP
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![BU of 4osp by Molmil](/molmil-images/mine/4osp) | The crystal structure of urdamycin C-6 ketoreductase domain UrdMred with bound NADP and rabelomycin | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxygenase-reductase, rabelomycin | Authors: | Niiranen, L, Paananen, P, Patrikainen, P, Metsa-Ketela, M. | Deposit date: | 2014-02-13 | Release date: | 2014-10-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based engineering of angucyclinone 6-ketoreductases. Chem.Biol., 21, 2014
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3BFP
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![BU of 3bfp by Molmil](/molmil-images/mine/3bfp) | Crystal Structure of apo-PglD from Campylobacter jejuni | Descriptor: | Acetyltransferase, CITRATE ANION | Authors: | Rangarajan, E.S, Watson, D.C, Leclerc, S, Proteau, A, Cygler, M, Matte, A, Young, N.M, Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI) | Deposit date: | 2007-11-22 | Release date: | 2008-01-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure and Active Site Residues of PglD, an N-Acetyltransferase from the Bacillosamine Synthetic Pathway Required for N-Glycan Synthesis in Campylobacter jejuni. Biochemistry, 47, 2008
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3XIN
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![BU of 3xin by Molmil](/molmil-images/mine/3xin) | |
4Q9S
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![BU of 4q9s by Molmil](/molmil-images/mine/4q9s) | Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | Descriptor: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Focal adhesion kinase 1 | Authors: | Argiriadi, M.A, George, D.M. | Deposit date: | 2014-05-01 | Release date: | 2014-07-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit. J.Med.Chem., 58, 2015
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1XIM
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![BU of 1xim by Molmil](/molmil-images/mine/1xim) | ARGININE RESIDUES AS STABILIZING ELEMENTS IN PROTEINS | Descriptor: | COBALT (II) ION, D-XYLOSE ISOMERASE, Xylitol | Authors: | Mrabet, N.T, Van Denbroek, A, Van Den Brande, I, Stanssens, P, Laroche, Y, Lambeir, A.-M, Matthyssens, G, Jenkins, J, Chiadmi, M, Vantilbeurgh, H, Rey, F, Janin, J, Quax, W.J, Lasters, I, Demaeyer, M, Wodak, S.J. | Deposit date: | 1991-05-29 | Release date: | 1993-04-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Arginine residues as stabilizing elements in proteins. Biochemistry, 31, 1992
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4OSO
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![BU of 4oso by Molmil](/molmil-images/mine/4oso) | The crystal structure of landomycin C-6 ketoreductase LanV with bound NADP and rabelomycin | Descriptor: | DI(HYDROXYETHYL)ETHER, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Reductase homolog, ... | Authors: | Paananen, P, Niiranen, L, Patrikainen, P, Metsa-Ketela, M. | Deposit date: | 2014-02-13 | Release date: | 2014-10-01 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based engineering of angucyclinone 6-ketoreductases. Chem.Biol., 21, 2014
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4Q9Z
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![BU of 4q9z by Molmil](/molmil-images/mine/4q9z) | Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | Descriptor: | (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, HUMAN PROTEIN KINASE C THETA, SODIUM ION | Authors: | Argiriadi, M.A, George, D.M. | Deposit date: | 2014-05-02 | Release date: | 2014-07-02 | Last modified: | 2015-01-21 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit. J.Med.Chem., 58, 2015
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1XIN
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![BU of 1xin by Molmil](/molmil-images/mine/1xin) | |
4RA5
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![BU of 4ra5 by Molmil](/molmil-images/mine/4ra5) | Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | Descriptor: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, 1,2-ETHANEDIOL, HUMAN PROTEIN KINASE C THETA, ... | Authors: | Argiriadi, M.A, George, D.M. | Deposit date: | 2014-09-09 | Release date: | 2014-10-08 | Last modified: | 2015-02-04 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis. J.Med.Chem., 58, 2015
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3FZW
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![BU of 3fzw by Molmil](/molmil-images/mine/3fzw) | Crystal Structure of Ketosteroid Isomerase D40N-D103N from Pseudomonas putida (pKSI) with bound equilenin | Descriptor: | EQUILENIN, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Caaveiro, J.M.M, Ringe, D, Petsko, G.A. | Deposit date: | 2009-01-26 | Release date: | 2009-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Hydrogen bond coupling in the ketosteroid isomerase active site. Biochemistry, 48, 2009
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5W4W
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![BU of 5w4w by Molmil](/molmil-images/mine/5w4w) | |
2GEX
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![BU of 2gex by Molmil](/molmil-images/mine/2gex) | |
2GEY
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![BU of 2gey by Molmil](/molmil-images/mine/2gey) | Crystal Structure of AclR a putative hydroxylase from Streptomyces galilaeus | Descriptor: | AclR protein, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Beinker, P, Lohkamp, B, Schneider, G. | Deposit date: | 2006-03-21 | Release date: | 2006-07-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of SnoaL2 and AclR: two putative hydroxylases in the biosynthesis of aromatic polyketide antibiotics J.Mol.Biol., 359, 2006
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5QQP
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![BU of 5qqp by Molmil](/molmil-images/mine/5qqp) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
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![BU of 5qqo by Molmil](/molmil-images/mine/5qqo) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QTW
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![BU of 5qtw by Molmil](/molmil-images/mine/5qtw) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
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![BU of 5qtv by Molmil](/molmil-images/mine/5qtv) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
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![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
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![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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4X1G
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![BU of 4x1g by Molmil](/molmil-images/mine/4x1g) | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, ISOPROPYL ALCOHOL, ... | Authors: | Delfosse, V, Huet, T, Bourguet, W. | Deposit date: | 2014-11-24 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds. Nat Commun, 6, 2015
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4X1F
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![BU of 4x1f by Molmil](/molmil-images/mine/4x1f) | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Ethinyl estradiol, Nuclear receptor subfamily 1 group I member 2 | Authors: | Delfosse, V, Huet, T, Bourguet, W. | Deposit date: | 2014-11-24 | Release date: | 2015-09-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds. Nat Commun, 6, 2015
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4XFO
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![BU of 4xfo by Molmil](/molmil-images/mine/4xfo) | |
4XFN
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![BU of 4xfn by Molmil](/molmil-images/mine/4xfn) | |
4XMK
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![BU of 4xmk by Molmil](/molmil-images/mine/4xmk) | |