4J47
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![BU of 4j47 by Molmil](/molmil-images/mine/4j47) | Crystal structure of XIAP-BIR2 domain with SVPI bound | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (SER-VAL-PRO-ILE), ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-02-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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4J3Y
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![BU of 4j3y by Molmil](/molmil-images/mine/4j3y) | Crystal structure of XIAP-BIR2 domain | Descriptor: | E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-02-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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4J46
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![BU of 4j46 by Molmil](/molmil-images/mine/4j46) | Crystal structure of XIAP-BIR2 domain with AVPI bound | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-VAL-PRO-ILE), ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-02-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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1JIL
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![BU of 1jil by Molmil](/molmil-images/mine/1jil) | Crystal structure of S. aureus TyrRS in complex with SB284485 | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | Deposit date: | 2001-07-02 | Release date: | 2001-10-26 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors. Protein Sci., 10, 2001
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1I30
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![BU of 1i30 by Molmil](/molmil-images/mine/1i30) | E. Coli Enoyl Reductase +NAD+SB385826 | Descriptor: | 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Seefeld, M.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | Deposit date: | 2001-02-12 | Release date: | 2002-02-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents. Bioorg.Med.Chem.Lett., 11, 2001
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1KR3
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![BU of 1kr3 by Molmil](/molmil-images/mine/1kr3) | Crystal Structure of the Metallo beta-Lactamase from Bacteroides fragilis (CfiA) in Complex with the Tricyclic Inhibitor SB-236050. | Descriptor: | 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID, SODIUM ION, ZINC ION, ... | Authors: | Payne, D.J, Hueso-Rodrguez, J.A, Boyd, H, Concha, N.O, Janson, C.A, Gilpin, M, Bateson, J.H, Cheever, C, Niconovich, N.L, Pearson, S, Rittenhouse, S, Tew, D, Dez, E, Prez, P, de la Fuente, J, Rees, M, Rivera-Sagredo, A. | Deposit date: | 2002-01-08 | Release date: | 2003-01-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Identification of a series of tricyclic natural products as potent broad-spectrum inhibitors of metallo-beta-lactamases ANTIMICROB.AGENTS CHEMOTHER., 46, 2002
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4J44
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![BU of 4j44 by Molmil](/molmil-images/mine/4j44) | Crystal structure of XIAP-BIR2 domain with AIAV bound | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-ILE-ALA-VAL), ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-02-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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4J45
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![BU of 4j45 by Molmil](/molmil-images/mine/4j45) | Crystal structure of XIAP-BIR2 domain with ATAA bound | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-THR-ALA-ALA), ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-02-06 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
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1JIJ
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![BU of 1jij by Molmil](/molmil-images/mine/1jij) | Crystal structure of S. aureus TyrRS in complex with SB-239629 | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | Deposit date: | 2001-07-02 | Release date: | 2001-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors. Protein Sci., 10, 2001
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1JII
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![BU of 1jii by Molmil](/molmil-images/mine/1jii) | Crystal structure of S. aureus TyrRS in complex with SB-219383 | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID, tyrosyl-tRNA synthetase | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | Deposit date: | 2001-07-02 | Release date: | 2001-10-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors. Protein Sci., 10, 2001
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1L6J
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![BU of 1l6j by Molmil](/molmil-images/mine/1l6j) | Crystal structure of human matrix metalloproteinase MMP9 (gelatinase B). | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, ZINC ION | Authors: | Elkins, P.A, Ho, Y.S, Smith, W.W, Janson, C.A, D'Alessio, K.J, McQueney, M.S, Cummings, M.D, Romanic, A.M. | Deposit date: | 2002-03-11 | Release date: | 2002-07-03 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the C-terminally truncated human ProMMP9, a gelatin-binding matrix metalloproteinase. Acta Crystallogr.,Sect.D, 58, 2002
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1JIK
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![BU of 1jik by Molmil](/molmil-images/mine/1jik) | Crystal structure of S. aureus TyrRS in complex with SB-243545 | Descriptor: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER, tyrosyl-tRNA synthetase | Authors: | Qiu, X, Janson, C.A, Smith, W.W, Jarvest, R.L. | Deposit date: | 2001-07-02 | Release date: | 2001-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors. Protein Sci., 10, 2001
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1LXC
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![BU of 1lxc by Molmil](/molmil-images/mine/1lxc) | Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor | Descriptor: | 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Miller, W.H, Seefeld, M.A, Newlander, K.A, Uzinskas, I.N, Burgess, W.J, Heerding, D.A, Yuan, C.C.K, Head, M.S, Payne, D.J, Rittenhouse, S.F, Moore, T.D, Pearson, S.C, Dewolf, V, Berry, W.E, Keller, P.M, Polizzi, B.J, Qiu, X, Janson, C.A, Huffman, W.F. | Deposit date: | 2002-06-05 | Release date: | 2002-09-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI). J.Med.Chem., 45, 2002
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4KJU
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![BU of 4kju by Molmil](/molmil-images/mine/4kju) | Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. | Descriptor: | E3 ubiquitin-protein ligase XIAP, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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1LX6
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![BU of 1lx6 by Molmil](/molmil-images/mine/1lx6) | |
4KJV
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![BU of 4kjv by Molmil](/molmil-images/mine/4kjv) | Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. | Descriptor: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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1MFP
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![BU of 1mfp by Molmil](/molmil-images/mine/1mfp) | E. coli Enoyl Reductase in complex with NAD and SB611113 | Descriptor: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | Authors: | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | Deposit date: | 2002-08-13 | Release date: | 2003-05-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK J.MED.CHEM., 46, 2003
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4LWU
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![BU of 4lwu by Molmil](/molmil-images/mine/4lwu) | The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252 | Descriptor: | (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Graves, B.J, Lukacs, C, Janson, C.A. | Deposit date: | 2013-07-28 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Discovery of potent and selective spiroindolinone MDM2 inhibitor, RO8994, for cancer therapy. Bioorg.Med.Chem., 22, 2014
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4MQ1
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![BU of 4mq1 by Molmil](/molmil-images/mine/4mq1) | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ... | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | Deposit date: | 2013-09-15 | Release date: | 2013-12-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4MQ2
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![BU of 4mq2 by Molmil](/molmil-images/mine/4mq2) | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PENTAETHYLENE GLYCOL, SULFATE ION, ... | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | Deposit date: | 2013-09-15 | Release date: | 2013-12-11 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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3VBG
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![BU of 3vbg by Molmil](/molmil-images/mine/3vbg) | Structure of hDM2 with Dimer Inducing Indolyl Hydantoin RO-2443 | Descriptor: | (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione, E3 ubiquitin-protein ligase Mdm2 | Authors: | Lukacs, C.M, Janson, C.A, Graves, B.J. | Deposit date: | 2012-01-02 | Release date: | 2012-06-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Activation of the p53 pathway by small-molecule-induced MDM2 and MDMX dimerization. Proc.Natl.Acad.Sci.USA, 109, 2012
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1BY8
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![BU of 1by8 by Molmil](/molmil-images/mine/1by8) | THE CRYSTAL STRUCTURE OF HUMAN PROCATHEPSIN K | Descriptor: | PROTEIN (PROCATHEPSIN K) | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-10-27 | Release date: | 1999-10-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structure of human procathepsin K. Biochemistry, 38, 1999
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1BP4
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![BU of 1bp4 by Molmil](/molmil-images/mine/1bp4) | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-12 | Release date: | 1999-08-12 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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1CDE
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![BU of 1cde by Molmil](/molmil-images/mine/1cde) | STRUCTURES OF APO AND COMPLEXED ESCHERICHIA COLI GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE | Descriptor: | 5-DEAZAFOLIC ACID, GLYCINAMIDE RIBONUCLEOTIDE, PHOSPHORIBOSYL-GLYCINAMIDE FORMYLTRANSFERASE | Authors: | Almassy, R.J, Janson, C.A, Kan, C.-C, Hostomska, Z. | Deposit date: | 1992-05-15 | Release date: | 1993-10-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of apo and complexed Escherichia coli glycinamide ribonucleotide transformylase. Proc.Natl.Acad.Sci.USA, 89, 1992
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1BQI
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![BU of 1bqi by Molmil](/molmil-images/mine/1bqi) | USE OF PAPAIN AS A MODEL FOR THE STRUCTURE-BASED DESIGN OF CATHEPSIN K INHIBITORS. CRYSTAL STRUCTURES OF TWO PAPAIN INHIBITOR COMPLEXES DEMONSTRATE BINDING TO S'-SUBSITES. | Descriptor: | CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE, PAPAIN | Authors: | Lalonde, J.M, Zhao, B, Smith, W.W, Janson, C.A, Desjarlais, R.L, Tomaszek, T.A, Carr, T.J, Thompson, S.K, Yamashita, D.S, Veber, D.F, Abdel-Mequid, S.S. | Deposit date: | 1998-08-16 | Release date: | 1999-08-16 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites. J.Med.Chem., 41, 1998
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