3KJS
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![BU of 3kjs by Molmil](/molmil-images/mine/3kjs) | Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex | Descriptor: | 1,2-ETHANEDIOL, Dihydrofolate reductase-thymidylate synthase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2009-11-03 | Release date: | 2010-06-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase. Bioorg.Med.Chem., 18, 2010
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1IH8
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![BU of 1ih8 by Molmil](/molmil-images/mine/1ih8) | NH3-dependent NAD+ Synthetase from Bacillus subtilis Complexed with AMP-CPP and Mg2+ ions. | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, NH(3)-DEPENDENT NAD(+) synthetase | Authors: | Devedjiev, Y, Symersky, J, Singh, R, Jedrzejas, M, Brouillette, C, Brouillette, W, Muccio, D, Chattopadhyay, D, DeLucas, L. | Deposit date: | 2001-04-18 | Release date: | 2001-06-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Stabilization of active-site loops in NH3-dependent NAD+ synthetase from Bacillus subtilis. Acta Crystallogr.,Sect.D, 57, 2001
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1MXF
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![BU of 1mxf by Molmil](/molmil-images/mine/1mxf) | Crystal Structure of Inhibitor Complex of Putative Pteridine Reductase 2 (PTR2) from Trypanosoma cruzi | Descriptor: | METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 2 | Authors: | Schormann, N, Pal, B, Senkovich, O, Carson, M, Howard, A, Smith, C, Delucas, L, Chattopadhyay, D. | Deposit date: | 2002-10-02 | Release date: | 2003-10-14 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor. J.Struct.Biol., 152, 2005
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1MXH
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![BU of 1mxh by Molmil](/molmil-images/mine/1mxh) | Crystal Structure of Substrate Complex of Putative Pteridine Reductase 2 (PTR2) from Trypanosoma cruzi | Descriptor: | DIHYDROFOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE 2 | Authors: | Schormann, N, Pal, B, Senkovich, O, Carson, M, Howard, A, Smith, C, Delucas, L, Chattopadhyay, D. | Deposit date: | 2002-10-02 | Release date: | 2003-10-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor. J.Struct.Biol., 152, 2005
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1NX2
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![BU of 1nx2 by Molmil](/molmil-images/mine/1nx2) | Calpain Domain VI | Descriptor: | CALCIUM ION, Calcium-dependent protease, small subunit | Authors: | Todd, B, Moore, D, Deivanayagam, C.C.S, Lin, G.-D, Chattopadhyay, D, Maki, M, Wang, K.K.W, Narayana, S.V.L. | Deposit date: | 2003-02-07 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor. J.Mol.Biol., 328, 2003
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1NX3
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![BU of 1nx3 by Molmil](/molmil-images/mine/1nx3) | Calpain Domain VI in Complex with the Inhibitor PD150606 | Descriptor: | 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID, CALCIUM ION, Calcium-dependent protease, ... | Authors: | Todd, B, Moore, D, Deivanayagam, C.C.S, Lin, G.-D, Chattopadhyay, D, Maki, M, Wang, K.K.W, Narayana, S.V.L. | Deposit date: | 2003-02-07 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor. J.Mol.Biol., 328, 2003
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1NX0
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![BU of 1nx0 by Molmil](/molmil-images/mine/1nx0) | Structure of Calpain Domain 6 in Complex with Calpastatin DIC | Descriptor: | CALCIUM ION, Calcium-dependent protease, small subunit, ... | Authors: | Todd, B, Moore, D, Deivanayagam, C.C.S, Lin, G.-D, Chattopadhyay, D, Maki, M, Wang, K.K.W, Narayana, S.V.L. | Deposit date: | 2003-02-07 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor. J.Mol.Biol., 328, 2003
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1NX1
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![BU of 1nx1 by Molmil](/molmil-images/mine/1nx1) | Calpain Domain VI Complexed with Calpastatin Inhibitory Domain C (DIC) | Descriptor: | CALCIUM ION, Calcium-dependent protease, small subunit, ... | Authors: | Todd, B, Moore, D, Deivanayagam, C.C.S, Lin, G.-D, Chattopadhyay, D, Maki, M, Wang, K.K.W, Narayana, S.V.L. | Deposit date: | 2003-02-07 | Release date: | 2003-08-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A structural model for the inhibition of calpain by calpastatin: crystal structures of the native domain VI of calpain and its complexes with calpastatin peptide and a small molecule inhibitor. J.Mol.Biol., 328, 2003
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3CL9
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![BU of 3cl9 by Molmil](/molmil-images/mine/3cl9) | Structure of bifunctional TcDHFR-TS in complex with MTX | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS), ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2008-03-18 | Release date: | 2009-01-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function. Proteins, 73, 2008
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3CLB
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![BU of 3clb by Molmil](/molmil-images/mine/3clb) | Structure of bifunctional TcDHFR-TS in complex with TMQ | Descriptor: | 1,2-ETHANEDIOL, DHFR-TS, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | Deposit date: | 2008-03-18 | Release date: | 2009-01-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function. Proteins, 73, 2008
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1EE1
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![BU of 1ee1 by Molmil](/molmil-images/mine/1ee1) | CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE ATP, TWO MOLECULES DEAMIDO-NAD+ AND ONE MG2+ ION | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, NH(3)-DEPENDENT NAD(+) SYNTHETASE, ... | Authors: | Devedjiev, Y, Symersky, J, Singh, R, Jedrzejas, M, Brouillette, C, Brouillette, W, Muccio, D, Chattopadhyay, D, Delucas, L. | Deposit date: | 2000-01-28 | Release date: | 2001-06-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Stabilization of active-site loops in NH3-dependent NAD+ synthetase from Bacillus subtilis. Acta Crystallogr.,Sect.D, 57, 2001
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1I1N
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![BU of 1i1n by Molmil](/molmil-images/mine/1i1n) | HUMAN PROTEIN L-ISOASPARTATE O-METHYLTRANSFERASE WITH S-ADENOSYL HOMOCYSTEINE | Descriptor: | PROTEIN-L-ISOASPARTATE O-METHYLTRANSFERASE, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Smith, C.D, Chattopadhyay, D, Carson, M, Friedman, A.M, Skinner, M.M. | Deposit date: | 2001-02-02 | Release date: | 2002-03-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of human L-isoaspartyl-O-methyl-transferase with S-adenosyl homocysteine at 1.6-A resolution and modeling of an isoaspartyl-containing peptide at the active site. Protein Sci., 11, 2002
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1KYN
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![BU of 1kyn by Molmil](/molmil-images/mine/1kyn) | Cathepsin-G | Descriptor: | (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID, cathepsin G | Authors: | Greco, M.N, Hawkins, M.J, Powell, E.T, Almond Jr, H.R, Corcoran, T.W, De Garavilla, L, Kauffman, J.A, Recacha, R, Chattopadhyay, D, Andrade-Gordon, P, Maryanoff, B.E. | Deposit date: | 2002-02-05 | Release date: | 2002-05-01 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Nonpeptide inhibitors of cathepsin G: optimization of a novel beta-ketophosphonic acid lead by structure-based drug design. J.Am.Chem.Soc., 124, 2002
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1DOJ
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![BU of 1doj by Molmil](/molmil-images/mine/1doj) | Crystal structure of human alpha-thrombin*RWJ-51438 complex at 1.7 A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ALPHA-THROMBIN, HIRUGEN, ... | Authors: | Recacha, R, Costanzo, M.J, Maryanoff, B.E, Carson, M, DeLucas, L, Chattopadhyay, D. | Deposit date: | 1999-12-21 | Release date: | 2000-11-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of human alpha-thrombin complexed with RWJ-51438 at 1.7 A: unusual perturbation of the 60A-60I insertion loop. Acta Crystallogr.,Sect.D, 56, 2000
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1NC6
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![BU of 1nc6 by Molmil](/molmil-images/mine/1nc6) | Potent, small molecule inhibitors of human mast cell tryptase. Anti-asthmatic action of a dipeptide-based transition state analogue containing benzothiazole ketone | Descriptor: | (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE, CALCIUM ION, SULFATE ION, ... | Authors: | Costanzo, M.J, Yabut, S.C, Almond Jr, H.R, Andrade-Gordon, P, Corcoran, T.W, de Garavilla, L, Kauffman, J.A, Abraham, W.M, Recacha, R, Chattopadhyay, D, Maryanoff, B.E. | Deposit date: | 2002-12-04 | Release date: | 2003-09-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Potent, Small-Molecule Inhibitors of Human Mast Cell Tryptase. Antiasthmatic Action of a Dipeptide-Based Transition-State Analogue Containing a Benzothiazole Ketone. J.Med.Chem., 46, 2003
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1QCP
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![BU of 1qcp by Molmil](/molmil-images/mine/1qcp) | CRYSTAL STRUCTURE OF THE RWJ-51084 BOVINE PANCREATIC BETA-TRYPSIN AT 1.8 A | Descriptor: | CALCIUM ION, CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE, PROTEIN (BETA-TRYPSIN PROTEIN) | Authors: | Recacha, R, Carson, M, Costanzo, M.J, Maryanoff, B, Chattopadhyay, D. | Deposit date: | 1999-05-10 | Release date: | 1999-05-21 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of the RWJ-51084-bovine pancreatic beta-trypsin complex at 1.8 A. Acta Crystallogr.,Sect.D, 55, 1999
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1VSU
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![BU of 1vsu by Molmil](/molmil-images/mine/1vsu) | |
2LRI
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![BU of 2lri by Molmil](/molmil-images/mine/2lri) | NMR structure of the second PHD finger of AIRE (AIRE-PHD2) | Descriptor: | Autoimmune regulator, ZINC ION | Authors: | Gaetani, M, Chignola, F, Mollica, L, Quilici, G, Mannella, V, Spiliotopoulos, D, Musco, G. | Deposit date: | 2012-04-03 | Release date: | 2012-10-17 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | AIRE-PHD fingers are structural hubs to maintain the integrity of chromatin-associated interactome. Nucleic Acids Res., 40, 2012
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1EOU
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![BU of 1eou by Molmil](/molmil-images/mine/1eou) | CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH AN ANTICONVULSANT SUGAR SULFAMATE | Descriptor: | CARBONIC ANHYDRASE II (CA II), SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER, ZINC ION | Authors: | Recacha, R, Costanzo, M.J, Maryanoff, B.E, Chattopadhyay, D. | Deposit date: | 2000-03-24 | Release date: | 2002-02-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human carbonic anhydrase II complexed with an anti-convulsant sugar sulphamate. Biochem.J., 361, 2002
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2NAA
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![BU of 2naa by Molmil](/molmil-images/mine/2naa) | NSD1-PHD_5-C5HCH tandem domain structure | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific, ZINC ION | Authors: | Berardi, A, Quilici, G, Spiliotopoulos, D, Musco, G. | Deposit date: | 2015-12-22 | Release date: | 2016-03-09 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structural basis for PHDVC5HCHNSD1-C2HRNizp1 interaction: implications for Sotos syndrome. Nucleic Acids Res., 44, 2016
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2NYX
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![BU of 2nyx by Molmil](/molmil-images/mine/2nyx) | Crystal structure of RV1404 from Mycobacterium tuberculosis | Descriptor: | Probable transcriptional regulatory protein, Rv1404 | Authors: | Yu, M, Bursey, E.H, Radhakannan, R, Kim, C.-Y, Kaviratne, T, Woodruff, T, Segelke, B.W, Lekin, T, Toppani, D, Terwilliger, T.C, Hung, L.-W, TB Structural Genomics Consortium (TBSGC), Integrated Center for Structure and Function Innovation (ISFI) | Deposit date: | 2006-11-21 | Release date: | 2006-12-05 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of RV1404 from Mycobacterium tuberculosis To be Published
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2OKE
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![BU of 2oke by Molmil](/molmil-images/mine/2oke) | High Resolution Crystal Structures of Vaccinia Virus dUTPase | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | Schormann, N, Chattopadhyay, D. | Deposit date: | 2007-01-16 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of vaccinia virus dUTPase and its nucleotide complexes. Acta Crystallogr.,Sect.D, 63, 2007
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2OKB
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![BU of 2okb by Molmil](/molmil-images/mine/2okb) | High Resolution Crystal Structures of Vaccinia Virus dUTPase | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Deoxyuridine 5'-triphosphate nucleotidohydrolase, ... | Authors: | Schormann, N, Chattopadhyay, D. | Deposit date: | 2007-01-16 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structures of vaccinia virus dUTPase and its nucleotide complexes. Acta Crystallogr.,Sect.D, 63, 2007
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2OL1
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![BU of 2ol1 by Molmil](/molmil-images/mine/2ol1) | High Resolution Crystal Structures of Vaccinia Virus dUTPase | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, CHLORIDE ION, ... | Authors: | Schormann, N, Chattopadhyay, D. | Deposit date: | 2007-01-18 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structures of vaccinia virus dUTPase and its nucleotide complexes. Acta Crystallogr.,Sect.D, 63, 2007
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2OKD
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![BU of 2okd by Molmil](/molmil-images/mine/2okd) | |