3CHB
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![BU of 3chb by Molmil](/molmil-images/mine/3chb) | CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHOLERA TOXIN, UNKNOWN ATOM OR ION, ... | Authors: | Merritt, E.A, Hol, W.G.J. | Deposit date: | 1998-03-24 | Release date: | 1998-08-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The 1.25 A resolution refinement of the cholera toxin B-pentamer: evidence of peptide backbone strain at the receptor-binding site. J.Mol.Biol., 282, 1998
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3PSC
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![BU of 3psc by Molmil](/molmil-images/mine/3psc) | Bovine GRK2 in complex with Gbetagamma subunits | Descriptor: | Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1 | Authors: | Thal, D.M, Tesmer, J.J. | Deposit date: | 2010-12-01 | Release date: | 2011-06-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Molecular Mechanism of Selectivity among G Protein-Coupled Receptor Kinase 2 Inhibitors. Mol.Pharmacol., 80, 2011
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2H8I
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2H9I
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![BU of 2h9i by Molmil](/molmil-images/mine/2h9i) | Mycobacterium tuberculosis InhA bound with ETH-NAD adduct | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | Authors: | Wang, F, Sacchettini, J.C. | Deposit date: | 2006-06-09 | Release date: | 2007-01-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mechanism of thioamide drug action against tuberculosis and leprosy. J.Exp.Med., 204, 2007
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2AA0
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![BU of 2aa0 by Molmil](/molmil-images/mine/2aa0) | Crystal structure of T. gondii adenosine kinase complexed with 6-methylmercaptopurine riboside | Descriptor: | 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Zhang, Y, el Kouni, M.H, Ealick, S.E. | Deposit date: | 2005-07-13 | Release date: | 2006-07-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Substrate analogs induce an intermediate conformational change in Toxoplasma gondii adenosine kinase Acta Crystallogr.,Sect.D, 63, 2007
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2ABE
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![BU of 2abe by Molmil](/molmil-images/mine/2abe) | Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with L-histidine as a platform for the design of stronger activators | Descriptor: | Carbonic anhydrase II, HISTIDINE, MERCURY (II) ION, ... | Authors: | Temperini, C, Scozzafava, A, Puccetti, L, Supuran, C.T. | Deposit date: | 2005-07-15 | Release date: | 2005-10-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbonic anhydrase activators: X-ray crystal structure of the adduct of human isozyme II with l-histidine as a platform for the design of stronger activators. Bioorg.Med.Chem.Lett., 15, 2005
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2GNB
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![BU of 2gnb by Molmil](/molmil-images/mine/2gnb) | EDTA-treated (2 weeks) P. angolensis lectin | Descriptor: | alpha-D-mannopyranose, lectin | Authors: | Garcia-Pino, A, Buts, L, Wyns, L, Loris, R. | Deposit date: | 2006-04-09 | Release date: | 2006-07-25 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Interplay Between Metal Binding and cis/trans Isomerization in Legume Lectins: Structural and Thermodynamic Study of P. angolensis Lectin. J.Mol.Biol., 361, 2006
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2AB8
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![BU of 2ab8 by Molmil](/molmil-images/mine/2ab8) | Crystal structure of T. gondii adenosine kinase complexed with 6-methylmercaptopurine riboside and AMP-PCP | Descriptor: | 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL, CHLORIDE ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | Authors: | Zhang, Y, el Kouni, M.H, Ealick, S.E. | Deposit date: | 2005-07-14 | Release date: | 2006-07-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Substrate analogs induce an intermediate conformational change in Toxoplasma gondii adenosine kinase Acta Crystallogr.,Sect.D, 63, 2007
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2HHU
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![BU of 2hhu by Molmil](/molmil-images/mine/2hhu) | C:O6-methyl-guanine in the polymerase postinsertion site (-1 basepair position) | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 5'-D(*GP*CP*GP*AP*TP*CP*AP*GP*CP*CP*C)-3', 5'-D(*GP*TP*AP*CP*(6OG)P*GP*GP*CP*TP*GP*AP*TP*CP*GP*CP*A)-3', ... | Authors: | Warren, J.J, Forsberg, L.J, Beese, L.S. | Deposit date: | 2006-06-28 | Release date: | 2006-12-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The structural basis for the mutagenicity of O6-methyl-guanine lesions. Proc.Natl.Acad.Sci.Usa, 103, 2006
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2A7Q
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![BU of 2a7q by Molmil](/molmil-images/mine/2a7q) | Crystal structure of human dCK complexed with clofarabine and ADP | Descriptor: | 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | Authors: | Zhang, Y, Secrist III, J.A, Ealick, S.E. | Deposit date: | 2005-07-05 | Release date: | 2006-01-24 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | The structure of human deoxycytidine kinase in complex with clofarabine reveals key interactions for prodrug activation. Acta Crystallogr.,Sect.D, 62, 2006
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3ACL
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![BU of 3acl by Molmil](/molmil-images/mine/3acl) | Crystal Structure of Human Pirin in complex with Triphenyl Compound | Descriptor: | FE (II) ION, N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide, Pirin | Authors: | Okumura, H, Miyazaki, I, Simizu, S, Osada, H. | Deposit date: | 2010-01-05 | Release date: | 2010-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | A small-molecule inhibitor shows that pirin regulates migration of melanoma cells Nat.Chem.Biol., 6, 2010
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2HGC
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![BU of 2hgc by Molmil](/molmil-images/mine/2hgc) | Solution NMR structure of the YjcQ protein from Bacillus subtilis. Northeast Structural Genomics target SR346. | Descriptor: | YjcQ protein | Authors: | Rossi, P, Cort, J.R, Ho, C.K, Janjua, H, Cunningham, K, Ma, L.-C, Xiao, R, Liu, J, Baran, M, Swapna, G.V.T, Acton, T.B, Rost, B, Kennedy, M.A, Montelione, G.T, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2006-06-26 | Release date: | 2006-08-22 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution NMR structure of the YjcQ protein from Bacillus subtilis. Northeast Structural Genomics target SR346. (CASP Target) To be Published
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2HRQ
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![BU of 2hrq by Molmil](/molmil-images/mine/2hrq) | Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Soman (GD) | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Liver carboxylesterase 1, ... | Authors: | Fleming, C.D, Redinbo, M.R. | Deposit date: | 2006-07-20 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Human Carboxylesterase 1 in Covalent Complexes with the Chemical Warfare Agents Soman and Tabun. Biochemistry, 46, 2007
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1Y5R
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![BU of 1y5r by Molmil](/molmil-images/mine/1y5r) | The crystal structure of murine 11b-hydroxysteroid dehydrogenase complexed with corticosterone | Descriptor: | CORTICOSTERONE, Corticosteroid 11-beta-dehydrogenase, isozyme 1, ... | Authors: | Zhang, J, Osslund, T.D, Plant, M.H, Clogston, C.L, Nybo, R.E, Xiong, F, Delaney, J.M, Jordan, S. | Deposit date: | 2004-12-02 | Release date: | 2005-05-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of Murine 11-Hydroxysteroid Dehydrogenase 1: An Important Therapeutic Target for Diabetes Biochemistry, 44, 2005
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2HHV
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![BU of 2hhv by Molmil](/molmil-images/mine/2hhv) | T:O6-methyl-guanine in the polymerase-2 basepair position | Descriptor: | 5'-D(*GP*CP*GP*AP*TP*CP*AP*GP*CP*TP*TP*G)-3', 5'-D(*GP*TP*AP*CP*(6OG)P*AP*GP*CP*TP*GP*AP*TP*CP*GP*CP*A)-3', DNA Polymerase I, ... | Authors: | Warren, J.J, Forsberg, L.J, Beese, L.S. | Deposit date: | 2006-06-28 | Release date: | 2006-12-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The structural basis for the mutagenicity of O6-methyl-guanine lesions. Proc.Natl.Acad.Sci.Usa, 103, 2006
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1Y5M
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![BU of 1y5m by Molmil](/molmil-images/mine/1y5m) | The crystal structure of murine 11b-hydroxysteroid dehydrogenase: an important therapeutic target for diabetes | Descriptor: | Corticosteroid 11-beta-dehydrogenase, isozyme 1, N-OCTANE, ... | Authors: | Zhang, J, Osslund, T.D, Plant, M.H, Clogston, C.L, Nybo, R.E, Xiong, F, Delaney, J.M, Jordan, S.R. | Deposit date: | 2004-12-02 | Release date: | 2005-05-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structure of Murine 11-Hydroxysteroid Dehydrogenase 1: An Important Therapeutic Target for Diabetes Biochemistry, 44, 2005
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3CSF
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![BU of 3csf by Molmil](/molmil-images/mine/3csf) | |
3CEM
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![BU of 3cem by Molmil](/molmil-images/mine/3cem) | Human glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE9423 | Descriptor: | 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Glycogen phosphorylase, liver form, ... | Authors: | Wendt, K.U, Dreyer, M.K, Anderka, O, Klabunde, T, Loenze, P, Defossa, E, Schmoll, D. | Deposit date: | 2008-02-29 | Release date: | 2008-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Thermodynamic characterization of allosteric glycogen phosphorylase inhibitors. Biochemistry, 47, 2008
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3CHO
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![BU of 3cho by Molmil](/molmil-images/mine/3cho) | Crystal structure of leukotriene a4 hydrolase in complex with 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide | Descriptor: | ACETATE ION, Leukotriene A-4 hydrolase, N-[4-(benzyloxy)phenyl]glycinamide, ... | Authors: | Thunnissen, M.M.G.M, Adler, M, Whitlow, M. | Deposit date: | 2008-03-10 | Release date: | 2008-04-22 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase. Bioorg.Med.Chem., 16, 2008
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3CIK
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![BU of 3cik by Molmil](/molmil-images/mine/3cik) | Human GRK2 in Complex with Gbetagamma subunits | Descriptor: | Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Tesmer, J.J.G, Lodowski, D.T. | Deposit date: | 2008-03-11 | Release date: | 2009-02-17 | Last modified: | 2012-03-07 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure of human G protein-coupled receptor kinase 2 in complex with the kinase inhibitor balanol. J.Med.Chem., 53, 2010
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1YC6
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3CEH
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![BU of 3ceh by Molmil](/molmil-images/mine/3ceh) | Human liver glycogen phosphorylase (tense state) in complex with the allosteric inhibitor AVE5688 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid, Glycogen phosphorylase, ... | Authors: | Wendt, K.U, Dreyer, M.K, Anderka, O, Klabunde, T, Loenze, P, Defossa, E, Schmoll, D. | Deposit date: | 2008-02-29 | Release date: | 2008-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Thermodynamic characterization of allosteric glycogen phosphorylase inhibitors. Biochemistry, 47, 2008
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2L64
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![BU of 2l64 by Molmil](/molmil-images/mine/2l64) | |
2ANL
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![BU of 2anl by Molmil](/molmil-images/mine/2anl) | X-ray crystal structure of the aspartic protease plasmepsin 4 from the malarial parasite plasmodium malariae bound to an allophenylnorstatine based inhibitor | Descriptor: | (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide, plasmepsin IV | Authors: | Clemente, J.C, Govindasamy, L, Madabushi, A, Fisher, S.Z, Moose, R.E, Yowell, C.A, Hidaka, K, Kimura, T, Hayashi, Y, Kiso, Y, Agbandje-McKenna, M, Dame, J.B, Dunn, B.M, McKenna, R. | Deposit date: | 2005-08-11 | Release date: | 2006-04-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor. Acta Crystallogr.,Sect.D, 62, 2006
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3ABM
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![BU of 3abm by Molmil](/molmil-images/mine/3abm) | Bovine heart cytochrome c oxidase at the fully oxidized state (200-s X-ray exposure dataset) | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | Deposit date: | 2009-12-16 | Release date: | 2010-01-19 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump Proc.Natl.Acad.Sci.USA, 106, 2009
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