6V5T
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6V64
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![BU of 6v64 by Molmil](/molmil-images/mine/6v64) | Crystal structure of human thrombin bound to ppack with tryptophans replaced by 5-F-tryptophan | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, Thrombin heavy chain, ... | Authors: | Ruben, E.A, Chen, Z, Di Cera, E. | Deposit date: | 2019-12-04 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | 19F NMR reveals the conformational properties of free thrombin and its zymogen precursor prethrombin-2. J.Biol.Chem., 295, 2020
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1ZHP
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![BU of 1zhp by Molmil](/molmil-images/mine/1zhp) | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Benzamidine (S434A-T475A-K505 Mutant) | Descriptor: | BENZAMIDINE, GLUTATHIONE, coagulation factor XI | Authors: | Jin, L, Pandey, P, Babine, R.E, Weaver, D.T, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-04-26 | Release date: | 2005-09-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors. Acta Crystallogr.,Sect.D, 61, 2005
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1AJS
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![BU of 1ajs by Molmil](/molmil-images/mine/1ajs) | REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, ASPARTATE AMINOTRANSFERASE | Authors: | Rhee, S, Silva, M.M, Hyde, C.C, Rogers, P.H, Metzler, C.M, Metzler, D.E, Arnone, A. | Deposit date: | 1997-05-08 | Release date: | 1997-08-20 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Refinement and comparisons of the crystal structures of pig cytosolic aspartate aminotransferase and its complex with 2-methylaspartate. J.Biol.Chem., 272, 1997
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5E54
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![BU of 5e54 by Molmil](/molmil-images/mine/5e54) | Two apo structures of the adenine riboswitch aptamer domain determined using an X-ray free electron laser | Descriptor: | MAGNESIUM ION, Vibrio vulnificus strain 93U204 chromosome II, adenine riboswitch aptamer domain | Authors: | Stagno, J.R, Wang, Y.-X, Liu, Y, Bhandari, Y.R, Conrad, C.E, Nelson, G, Li, C, Wendel, D.R, White, T.A, Barty, A, Tuckey, R.A, Zatsepin, N.A, Grant, T.D, Fromme, P, Tan, K, Ji, X, Spence, J.C.H. | Deposit date: | 2015-10-07 | Release date: | 2016-11-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Nature, 541, 2017
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3IJO
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![BU of 3ijo by Molmil](/molmil-images/mine/3ijo) | Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, althiazide | Descriptor: | (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Ptak, C.P, Ahmed, A.H, Oswald, R.E. | Deposit date: | 2009-08-04 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Probing the allosteric modulator binding site of GluR2 with thiazide derivatives Biochemistry, 48, 2009
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1A8V
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3MNR
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![BU of 3mnr by Molmil](/molmil-images/mine/3mnr) | Crystal Structure of Benzamide SNX-1321 bound to Hsp90 | Descriptor: | 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide, Heat shock protein HSP 90-alpha | Authors: | Veal, J.M, Fadden, P, Huang, K.H, Rice, J, Hall, S.E, Haytstead, T.A. | Deposit date: | 2010-04-22 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Application of Chemoproteomics to Drug Discovery: Identification of a Clinical Candidate Targeting Hsp90. Chem.Biol., 17, 2010
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4MTW
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![BU of 4mtw by Molmil](/molmil-images/mine/4mtw) | Thermolysin in complex with UBTLN36 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-20 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MWP
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![BU of 4mwp by Molmil](/molmil-images/mine/4mwp) | Thermolysin in complex with UBTLN46 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-25 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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2C8W
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![BU of 2c8w by Molmil](/molmil-images/mine/2c8w) | thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4JRG
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![BU of 4jrg by Molmil](/molmil-images/mine/4jrg) | The 1.9A crystal structure of humanized Xenopus MDM2 with RO5313109 - a pyrrolidine MDM2 inhibitor | Descriptor: | (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide, E3 ubiquitin-protein ligase Mdm2 | Authors: | Graves, B.J, Janson, C.A, Lukacs, C. | Deposit date: | 2013-03-21 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of RG7388, a Potent and Selective p53-MDM2 Inhibitor in Clinical Development. J.Med.Chem., 56, 2013
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4N66
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![BU of 4n66 by Molmil](/molmil-images/mine/4n66) | Thermolysin in complex with UBTLN37 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-11 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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3MKN
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![BU of 3mkn by Molmil](/molmil-images/mine/3mkn) | Crystal structure of the E. coli pyrimidine nucleosidase YeiK bound to a competitive inhibitor | Descriptor: | (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol, CALCIUM ION, Putative uncharacterized protein YeiK | Authors: | Garau, G, Fornili, A, Giabbai, B, Degano, M. | Deposit date: | 2010-04-15 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Energy Landscapes Associated with Macromolecular Conformational Changes from Endpoint Structures J.Am.Chem.Soc., 132, 2010
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3IJX
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![BU of 3ijx by Molmil](/molmil-images/mine/3ijx) | Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, hydrochlorothiazide | Descriptor: | 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Ptak, C.P, Ahmed, A.H, Oswald, R.E. | Deposit date: | 2009-08-05 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.881 Å) | Cite: | Probing the allosteric modulator binding site of GluR2 with thiazide derivatives Biochemistry, 48, 2009
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2C8X
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![BU of 2c8x by Molmil](/molmil-images/mine/2c8x) | thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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1JBV
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![BU of 1jbv by Molmil](/molmil-images/mine/1jbv) | FPGS-AMPPCP complex | Descriptor: | FOLYLPOLYGLUTAMATE SYNTHASE, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Sun, X, Cross, J.A, Bognar, A.L, Baker, E.N, Smith, C.A. | Deposit date: | 2001-06-06 | Release date: | 2001-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Folate-binding triggers the activation of folylpolyglutamate synthetase. J.Mol.Biol., 310, 2001
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3M84
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![BU of 3m84 by Molmil](/molmil-images/mine/3m84) | Crystal Structure of Phosphoribosylaminoimidazole Synthetase from Francisella tularensis | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, ADENOSINE MONOPHOSPHATE, ... | Authors: | Maltseva, N, Kim, Y, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2010-03-17 | Release date: | 2010-07-14 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Crystal Structure of Phosphoribosylaminoimidazole Synthetase from
Francisella tularensis To be Published
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4N5P
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![BU of 4n5p by Molmil](/molmil-images/mine/4n5p) | Thermolysin in complex with UBTLN20 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-10-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MXJ
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![BU of 4mxj by Molmil](/molmil-images/mine/4mxj) | Thermolysin in complex with UBTLN35 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2013-09-26 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.349 Å) | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Chemmedchem, 4, 2014
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4MR1
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3ILU
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![BU of 3ilu by Molmil](/molmil-images/mine/3ilu) | Crystal structure of the AMPA subunit GluR2 bound to the allosteric modulator, hydroflumethiazide | Descriptor: | 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Ahmed, A.H, Ptak, C.P, Oswald, R.E. | Deposit date: | 2009-08-07 | Release date: | 2009-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Probing the allosteric modulator binding site of GluR2 with thiazide derivatives Biochemistry, 48, 2009
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3UM6
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![BU of 3um6 by Molmil](/molmil-images/mine/3um6) | Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed with cycloguanil, NADPH and dUMP | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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3UM8
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![BU of 3um8 by Molmil](/molmil-images/mine/3um8) | Wild-type Plasmodium falciparum DHFR-TS complexed with cycloguanil and NADPH | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Vanichtanankul, J, Chitnumsub, P, Kamchonwongpaisan, S, Yuthavong, Y. | Deposit date: | 2011-11-12 | Release date: | 2012-07-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Combined Spatial Limitation around Residues 16 and 108 of Plasmodium falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother., 56, 2012
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1F4U
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![BU of 1f4u by Molmil](/molmil-images/mine/1f4u) | THERMOPHILIC P450: CYP119 FROM SULFOLOBUS SOLFACTARICUS | Descriptor: | CYTOCHROME P450 119, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Yano, J.K, Koo, L.S, Schuller, D.J, Li, H, Ortiz de Montellano, P.R, Poulos, T.L. | Deposit date: | 2000-06-09 | Release date: | 2000-10-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Crystal structure of a thermophilic cytochrome P450 from the archaeon Sulfolobus solfataricus. J.Biol.Chem., 275, 2000
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