8ZAH
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1FQ6
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![BU of 1fq6 by Molmil](/molmil-images/mine/1fq6) | X-RAY STRUCTURE OF GLYCOL INHIBITOR PD-133,450 BOUND TO SACCHAROPEPSIN | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide, SACCHAROPEPSIN, ... | Authors: | Cronin, N.B, Badasso, M.O, Tickle, I.J, Dreyer, T, Hoover, D.J, Rosati, R.L, Humblet, C.C, Lunney, E.A, Cooper, J.B. | Deposit date: | 2000-09-03 | Release date: | 2000-09-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity. J.Mol.Biol., 303, 2000
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9EO4
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![BU of 9eo4 by Molmil](/molmil-images/mine/9eo4) | Outward-open structure of human dopamine transporter bound to cocaine | Descriptor: | CHLORIDE ION, CHOLESTEROL, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Nielsen, J.C, Salomon, K, Kalenderoglou, I.E, Bargmeyer, S, Pape, T, Shahsavar, A, Loland, C.J. | Deposit date: | 2024-03-14 | Release date: | 2024-07-03 | Last modified: | 2024-08-07 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structure of the human dopamine transporter in complex with cocaine Nature, 2024
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5WI5
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![BU of 5wi5 by Molmil](/molmil-images/mine/5wi5) | 2.0 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium. | Descriptor: | (2R)-2-(phosphonooxy)propanoic acid, MAGNESIUM ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase 1, ... | Authors: | Minasov, G, Shuvalova, L, Dubrovska, I, Kiryukhina, O, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-07-18 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2.0 Angstrom Resolution Crystal Structure of UDP-N-acetylglucosamine 1-carboxyvinyltransferase from Streptococcus pneumoniae in Complex with Uridine-diphosphate-2(n-acetylglucosaminyl) butyric acid, (2R)-2-(phosphonooxy)propanoic acid and Magnesium. To Be Published
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5AD2
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![BU of 5ad2 by Molmil](/molmil-images/mine/5ad2) | Bivalent binding to BET bromodomains | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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8VTO
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8VTL
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2W9A
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![BU of 2w9a by Molmil](/molmil-images/mine/2w9a) | Ternary complex of Dpo4 bound to N2,N2-dimethyl-deoxyguanosine modified DNA with incoming dGTP | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP *TP*TP*CP*DOC)-3', 5'-D(*TP*CP*AP*CP*O2GP*GP*AP*AP*TP*CP *CP*TP*TP*CP*CP*CP*CP*C)-3', ... | Authors: | Eoff, R.L, Zhang, H, Kosekov, I.D, Rizzo, C.J, Egli, M, Guengerich, F.P. | Deposit date: | 2009-01-22 | Release date: | 2009-05-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Function Relationships in Miscoding by Sulfolobus Solfataricus DNA Polymerase Dpo4: Guanine N2,N2-Dimethyl Substitution Produces Inactive and Miscoding Polymerase Complexes. J.Biol.Chem., 284, 2009
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3RE0
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![BU of 3re0 by Molmil](/molmil-images/mine/3re0) | Crystal structure of human apo Cu,Zn superoxide dismutase (SOD1) complexed with cisplatin | Descriptor: | Cisplatin, Superoxide dismutase [Cu-Zn] | Authors: | Bertini, I, Blazevits, O, Calderone, V, Jaifei, M, Vieru, M, Amori, I, Cozzolino, M, Carri, M.T, Banci, L. | Deposit date: | 2011-04-02 | Release date: | 2012-04-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Interaction of cisplatin with human superoxide dismutase. J.Am.Chem.Soc., 134, 2012
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2W7T
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![BU of 2w7t by Molmil](/molmil-images/mine/2w7t) | Trypanosoma brucei CTPS - glutaminase domain with bound acivicin | Descriptor: | CHLORIDE ION, PUTATIVE CYTIDINE TRIPHOSPHATE SYNTHASE | Authors: | Welin, M, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Wikstrom, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2008-12-30 | Release date: | 2009-01-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Trypanosoma Brucei Ctps - Glutaminase Domain with Bound Acivicin To be Published
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7LBA
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![BU of 7lba by Molmil](/molmil-images/mine/7lba) | E. coli Agmatinase | Descriptor: | Agmatinase, MANGANESE (II) ION | Authors: | Chitrakar, I, Ahmed, S.F, Torelli, A.T, French, J.B. | Deposit date: | 2021-01-07 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the E. coli agmatinase, SPEB. Plos One, 16, 2021
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8VTM
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8V05
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![BU of 8v05 by Molmil](/molmil-images/mine/8v05) | Crystal structure of mouse PLD3 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-3' exonuclease PLD3, ... | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | Deposit date: | 2023-11-17 | Release date: | 2024-03-13 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural and mechanistic insights into disease-associated endolysosomal exonucleases PLD3 and PLD4. Structure, 32, 2024
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8VTJ
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8VTK
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3MC8
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2WEF
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![BU of 2wef by Molmil](/molmil-images/mine/2wef) | Human 3'(2'), 5'-bisphosphate nucleotidase 1 (BPNT1) in complex with AMP, PO4 and Magnesium | Descriptor: | 3'(2'), 5'-BISPHOSPHATE NUCLEOTIDASE 1, ADENOSINE MONOPHOSPHATE, ... | Authors: | Moche, M, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Nilsson, M.E, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Der Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC) | Deposit date: | 2009-03-30 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Human 3'(2'), 5'-Bisphosphate Nucleotidase 1 (Bpnt1) in Complex with AMP, Po4 and Magnesium To be Published
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8W0W
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1XWK
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![BU of 1xwk by Molmil](/molmil-images/mine/1xwk) | 2.3 angstrom resolution crystal structure of human glutathione S-transferase M1A-1A complexed with glutathionyl-S-dinitrobenzene | Descriptor: | GLUTATHIONE S-(2,4 DINITROBENZENE), Glutathione S-transferase Mu 1 | Authors: | Patskovsky, Y, Patskovska, L, Almo, S.C, Listowsky, I. | Deposit date: | 2004-11-01 | Release date: | 2004-12-21 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Transition state model and mechanism of nucleophilic aromatic substitution reactions catalyzed by human glutathione S-transferase M1a-1a. Biochemistry, 45, 2006
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5T2K
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![BU of 5t2k by Molmil](/molmil-images/mine/5t2k) | Geobacillus stearothermophilus HemQ with Manganese-Coproporphyrin III | Descriptor: | Putative heme-dependent peroxidase GT50_08830, [3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese | Authors: | Gauss, G.H, Celis, A.I, Dubois, J.L, Peters, J.W. | Deposit date: | 2016-08-23 | Release date: | 2017-01-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Mechanism for Oxidative Decarboxylation Reactions Mediated by Amino Acids and Heme Propionates in Coproheme Decarboxylase (HemQ). J. Am. Chem. Soc., 139, 2017
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4E2S
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3N86
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![BU of 3n86 by Molmil](/molmil-images/mine/3n86) | Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4 | Descriptor: | (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid, 3-dehydroquinate dehydratase | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-27 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
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8W2L
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![BU of 8w2l by Molmil](/molmil-images/mine/8w2l) | TRPM7 structure in complex with anticancer agent CCT128930 in closed state | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium, ... | Authors: | Nadezhdin, K.D, Sobolevsky, A.I. | Deposit date: | 2024-02-20 | Release date: | 2024-04-17 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.45 Å) | Cite: | Structural basis of selective TRPM7 inhibition by the anticancer agent CCT128930. Cell Rep, 43, 2024
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4C4F
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![BU of 4c4f by Molmil](/molmil-images/mine/4c4f) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
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1Y7V
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![BU of 1y7v by Molmil](/molmil-images/mine/1y7v) | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol B epoxide | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, ... | Authors: | Premkumar, L, Sawkar, A.R, Boldin-Adamsky, S, Toker, L, Silman, I, Kelly, J.W, Futerman, A.H, Sussman, J.L, Israel Structural Proteomics Center (ISPC) | Deposit date: | 2004-12-10 | Release date: | 2005-04-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray structure of human acid-beta-glucosidase covalently bound to conduritol-B-epoxide. Implications for Gaucher disease. J.Biol.Chem., 280, 2005
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