1BVY
 
 | | COMPLEX OF THE HEME AND FMN-BINDING DOMAINS OF THE CYTOCHROME P450(BM-3) | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, PROTEIN (CYTOCHROME P450 BM-3), ... | | Authors: | Sevrioukova, I.F, Li, H, Zhang, H, Peterson, J.A, Poulos, T.L. | | Deposit date: | 1998-09-21 | | Release date: | 1999-02-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure of a cytochrome P450-redox partner electron-transfer complex.
Proc.Natl.Acad.Sci.USA, 96, 1999
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1ZSP
 | | Contribution to Structure and Catalysis of Tyrosine 34 in Human Manganese Superoxide Dismutase | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | | Authors: | Hearn, A.S, Perry, J.J, Cabelli, D.E, Tainer, J.A, Nick, H.S, Silverman, D.S. | | Deposit date: | 2005-05-24 | | Release date: | 2006-05-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Contribution of human manganese superoxide dismutase tyrosine 34 to structure and catalysis.
Biochemistry, 48, 2009
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2X89
 | | Structure of the Beta2_microglobulin involved in amyloidogenesis | | Descriptor: | ANTIBODY, BETA-2-MICROGLOBULIN | | Authors: | Domanska, K, Srinivasan, V, Vanderhaegen, S, Pardon, E, Marquez, J.A, Bellotti, V, Wyns, L, Steyaert, J. | | Deposit date: | 2010-03-07 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Atomic Structure of a Nanobody-Trapped Domain-Swapped Dimer of an Amyloidogenic {Beta}2-Microglobulin Variant.
Proc.Natl.Acad.Sci.USA, 108, 2011
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2X8O
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1CCS
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2X9E
 | | HUMAN MPS1 IN COMPLEX WITH NMS-P715 | | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Authors: | Colombo, R, Caldarelli, M, Mennecozzi, M, Giorgini, M.L, Sola, F, Cappella, P, Perrera, C, DePaolini, S.R, Rusconi, L, Cucchi, U, Avanzi, N, Bertrand, J.A, Bossi, R.T, Pesenti, E, Galvani, A, Isacchi, A, Colotta, F, Donati, D, Moll, J. | | Deposit date: | 2010-03-17 | | Release date: | 2010-12-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Targeting the Mitotic Checkpoint for Cancer Therapy with Nms-P715, an Inhibitor of Mps1 Kinase.
Cancer Res., 70, 2010
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1QVK
 | | Structure of the antimicrobial hexapeptide cyc-(RRWWRF) bound to DPC micelles | | Descriptor: | c-RW | | Authors: | Appelt, C, Soderhall, J.A, Bienert, M, Dathe, M, Schmieder, P. | | Deposit date: | 2003-08-28 | | Release date: | 2004-09-28 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Structure of the Antimicrobial, Cationic Hexapeptide Cyclo(RRWWRF) and Its Analogues in Solution and Bound to Detergent Micelles
Chembiochem, 6, 2005
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1QVN
 | | Structure of SP4160 Bound to IL-2 V69A | | Descriptor: | 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE, Interleukin-2, ZINC ION | | Authors: | Thanos, C.D, Delano, W.L, Wells, J.A. | | Deposit date: | 2003-08-28 | | Release date: | 2005-04-05 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Hot-spot mimicry of a cytokine receptor by a small molecule.
Proc.Natl.Acad.Sci.USA, 103, 2006
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1ZRB
 | | Thrombin in complex with an azafluorenyl inhibitor 23b | | Descriptor: | 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ... | | Authors: | Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y. | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-07 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 9-hydroxyazafluorenes and their use in thrombin inhibitors
J.Med.Chem., 48, 2005
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2WS2
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1QGD
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1ZTE
 | | Contribution to Structure and Catalysis of Tyrosine 34 in Human Manganese Suerpoxide Dismutase | | Descriptor: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | | Authors: | Hearn, A.S, Perry, J.J, Cabelii, D.E, Tainer, J.A, Nick, H.S, Silverman, D.S. | | Deposit date: | 2005-05-26 | | Release date: | 2006-05-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Contribution of human manganese superoxide dismutase tyrosine 34 to structure and catalysis.
Biochemistry, 48, 2009
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4DLM
 | | Crystal structure of an amidohydrolase (COG3618) from burkholderia multivorans (TARGET EFI-500235) with bound ZN, space group P212121 | | Descriptor: | Amidohydrolase 2, ZINC ION | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Seidel, R.D, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Al Obaidi, N.F, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-02-06 | | Release date: | 2012-02-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | Crystal structure of an amidohydrolase (COG3618) from burkholderia multivorans (TARGET EFI-500235) with bound ZN, space group P212121
to be published
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2X6P
 | | Crystal Structure of Coil Ser L19C | | Descriptor: | COIL SER L19C, ZINC ION | | Authors: | Chakraborty, S, Touw, D.S, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2010-02-18 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Comparisons of Apo- and Metalated Three-Stranded Coiled Coils Clarify Metal Binding Determinants in Thiolate Containing Designed Peptides.
J.Am.Chem.Soc., 132, 2010
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2WSJ
 | | Crystal Structure of single point mutant Glu71Ser p-coumaric Acid Decarboxylase | | Descriptor: | BARIUM ION, CHLORIDE ION, ISOPROPYL ALCOHOL, ... | | Authors: | Rodriguez, H, Angulo, I, De Las Rivas, B, Campillo, N, Paez, J.A, Munoz, R, Mancheno, J.M. | | Deposit date: | 2009-09-07 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | P-Coumaric Acid Decarboxylase from Lactobacillus Plantarum: Structural Insights Into the Active Site and Decarboxylation Catalytic Mechanism.
Proteins, 78, 2010
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1BKH
 | | MUCONATE LACTONIZING ENZYME FROM PSEUDOMONAS PUTIDA | | Descriptor: | MUCONATE LACTONIZING ENZYME | | Authors: | Hasson, M.S, Schlichting, I, Moulai, J, Taylor, K, Barrett, W, Kenyon, G.L, Babbitt, P.C, Gerlt, J.A, Petsko, G.A, Ringe, D. | | Deposit date: | 1998-07-07 | | Release date: | 1998-10-21 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evolution of an enzyme active site: the structure of a new crystal form of muconate lactonizing enzyme compared with mandelate racemase and enolase.
Proc.Natl.Acad.Sci.USA, 95, 1998
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4DMX
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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4DMY
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ... | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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1ZO4
 | | Crystal Structure Of A328S Mutant Of The Heme Domain Of P450BM-3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ... | | Authors: | Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A. | | Deposit date: | 2005-05-12 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
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2WWH
 | | Plasmodium falciparum thymidylate kinase in complex with AP5dT | | Descriptor: | P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE, SODIUM ION, THYMIDILATE KINASE, ... | | Authors: | Whittingham, J.L, Carrero-Lerida, J, Brannigan, J.A, Ruiz-Perez, L.M, Silva, A.P.G, Fogg, M.J, Wilkinson, A.J, Gilbert, I.H, Wilson, K.S, Gonzalez-Pacanowska, D. | | Deposit date: | 2009-10-23 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Basis for the Efficient Phosphorylation of Aztmp and Dgmp by Plasmodium Falciparum Type I Thymidylate Kinase.
Biochem.J., 428, 2010
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1NQ9
 | | Crystal Structure of Antithrombin in the Pentasaccharide-Bound Intermediate State | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose-(1-4)-2,3-di-O-methyl-beta-D-glucopyranuronic acid-(1-4)-2,3,6-tri-O-sulfo-alpha-D-glucopyranose-(1-4)-3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside, ... | | Authors: | Huntington, J.A, Johnson, D.J.D. | | Deposit date: | 2003-01-21 | | Release date: | 2003-09-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Antithrombin in a Heparin-Bound Intermediate State
Biochemistry, 42, 2003
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2X8D
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-08 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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4C7H
 | | Leismania major N-myristoyltransferase in complex with a peptidomimetic (-NH2) molecule | | Descriptor: | COENZYME A, DIMETHYL SULFOXIDE, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, ... | | Authors: | Olaleye, T.O, Brannigan, J.A, Goncalves, V, Roberts, S.M, Leatherbarrow, R.J, Wilkinson, A.J, Tate, E.W. | | Deposit date: | 2013-09-20 | | Release date: | 2014-09-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Peptidomimetic Inhibitors of N-Myristoyltransferase from Human Malaria and Leishmaniasis Parasites.
Org.Biomol.Chem., 12, 2014
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4C3D
 | | HRSV M2-1, P422 crystal form | | Descriptor: | CADMIUM ION, MATRIX M2-1 | | Authors: | Tanner, S.J, Ariza, A, Richard, C.A, Wu, W, Trincao, J, Hiscox, J.A, Carroll, M.W, Silman, N.J, Eleouet, J.F, Edwards, T.A, Barr, J.N. | | Deposit date: | 2013-08-22 | | Release date: | 2014-01-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Crystal Structure of the Essential Transcription Antiterminator M2-1 Protein of Human Respiratory Syncytial Virus and Implications of its Phosphorylation.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4C3B
 | | HRSV M2-1, P21 crystal form | | Descriptor: | MATRIX PROTEIN 2-1, ZINC ION | | Authors: | Tanner, S.J, Ariza, A, Richard, C.A, Wu, W, Trincao, J, Hiscox, J.A, Carroll, M.W, Silman, N.J, Eleouet, J.F, Edwards, T.A, Barr, J.N. | | Deposit date: | 2013-08-22 | | Release date: | 2014-01-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal Structure of the Essential Transcription Antiterminator M2-1 Protein of Human Respiratory Syncytial Virus and Implications of its Phosphorylation.
Proc.Natl.Acad.Sci.USA, 111, 2014
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