2VE1
 
 | | Isopenicillin N synthase with substrate analogue AsMCOV (oxygen exposed 1min 20bar) | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHETASE, N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine, ... | | Authors: | Ge, W, Clifton, I.J, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | | Deposit date: | 2007-10-15 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Studies on the Reaction of Isopenicillin N Synthase with a Sterically Demanding Depsipeptide Substrate Analogue.
Chembiochem, 10, 2009
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4X8B
 | | Ergothioneine-biosynthetic sulfoxide synthase EgtB, apo form | | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (III) ION, ... | | Authors: | Vit, A, Goncharenko, K.V, Blankenfeldt, W, Seebeck, F.P. | | Deposit date: | 2014-12-10 | | Release date: | 2015-01-28 | | Last modified: | 2017-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of the Sulfoxide Synthase EgtB from the Ergothioneine Biosynthetic Pathway.
Angew.Chem.Int.Ed.Engl., 54, 2015
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2VCI
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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3HNU
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1VNA
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1VNB
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2VCJ
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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3HP8
 | | Crystal structure of a designed Cyanovirin-N homolog lectin; LKAMG, bound to sucrose | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Cyanovirin-N-like protein, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | | Authors: | Koharudin, L.M.I, Furey, W, Gronenborn, A.M. | | Deposit date: | 2009-06-03 | | Release date: | 2009-06-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A designed chimeric cyanovirin-N homolog lectin: Structure and molecular basis of sucrose binding.
Proteins, 77, 2009
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1W4Z
 | | Structure of actinorhodin polyketide (actIII) Reductase | | Descriptor: | FORMIC ACID, KETOACYL REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Hadfield, A.T, Limpkin, C, Teartasin, W, Simpson, T.J, Crosby, J, Crump, M.P. | | Deposit date: | 2004-08-03 | | Release date: | 2004-12-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Crystal Structure of the Actiii Actinorhodin Polyketide Reductase; Proposed Mechanism for Acp and Polyketide Binding
Structure, 12, 2004
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3ITB
 | | Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment | | Descriptor: | D-alanyl-D-alanine carboxypeptidase DacC, Peptidoglycan substrate (AMV)A(FGA)K(DAL)(DAL), SULFATE ION, ... | | Authors: | Chen, Y, Zhang, W, Shi, Q, Hesek, D, Lee, M, Mobashery, S, Shoichet, B.K. | | Deposit date: | 2009-08-27 | | Release date: | 2009-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of penicillin-binding protein 6 from Escherichia coli.
J.Am.Chem.Soc., 131, 2009
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3IW4
 | | Crystal structure of PKC alpha in complex with NVP-AEB071 | | Descriptor: | 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione, Protein kinase C alpha type | | Authors: | Stark, W, Rummel, G, Strauss, A, Cowan-Jacob, S.W. | | Deposit date: | 2009-09-02 | | Release date: | 2009-11-03 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
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4WRR
 | | A putative diacylglycerol kinase from Bacillus anthracis str. Sterne | | Descriptor: | MAGNESIUM ION, putative diacylglycerol kinase | | Authors: | Hou, J, Zheng, H, Cooper, D.R, Zimmerman, M.D, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-10-24 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal structure of a putative diacylglycerol kinase from Bacillus anthracis str. Sterne
to be published
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2UYO
 | | Crystal structure of ML2640c from Mycobacterium leprae in an hexagonal crystal form | | Descriptor: | HYPOTHETICAL PROTEIN ML2640 | | Authors: | Grana, M, Buschiazzo, A, Wehenkel, A, Haouz, A, Miras, I, Shepard, W, Alzari, P.M. | | Deposit date: | 2007-04-11 | | Release date: | 2007-08-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Crystal Structure of M. Leprae Ml2640C Defines a Large Family of Putative S-Adenosylmethionine- Dependent Methyltransferases in Mycobacteria.
Protein Sci., 16, 2007
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4WQ5
 | | YgjD(V85E)-YeaZ heterodimer in complex with ATP | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, FE (III) ION, ... | | Authors: | Zhang, W. | | Deposit date: | 2014-10-21 | | Release date: | 2015-01-28 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The ATP-mediated formation of the YgjD-YeaZ-YjeE complex is required for the biosynthesis of tRNA t6A in Escherichia coli.
Nucleic Acids Res., 43, 2015
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7U5V
 | | Crystal structure of the Mixed Lineage Leukaemia (MLL1) SET Domain with the cofactor product S-Adenosylhomocysteine and Borealin peptide | | Descriptor: | Borealin, Histone-lysine N-methyltransferase 2A, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | An, S, Cho, U.S, Oh, H, Sha, L, Xu, J, Kim, S, Yang, W, An, W, Dou, Y. | | Deposit date: | 2022-03-02 | | Release date: | 2023-09-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Non-canonical MLL1 activity regulates centromeric phase separation and genome stability.
Nat.Cell Biol., 25, 2023
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2VKV
 | | TetR (BD) variant L17G with reverse phenotype | | Descriptor: | 5A,6-ANHYDROTETRACYCLINE, MAGNESIUM ION, TETRACYCLINE REPRESSOR PROTEIN CLASS B FROM TRANSPOSON TN10, ... | | Authors: | Resch, M, Striegl, H, Henssler, E.M, Sevvana, M, Egerer-Sieber, C, Schiltz, E, Hillen, W, Muller, Y.A. | | Deposit date: | 2008-01-02 | | Release date: | 2008-07-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A Protein Functional Leap: How a Single Mutation Reverses the Function of the Transcription Regulator Tetr.
Nucleic Acids Res., 36, 2008
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3IU1
 | | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA | | Descriptor: | Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | | Authors: | Qiu, W, Hutchinson, A, Wernimont, A, Lin, Y.-H, Kania, A, Ravichandran, M, Kozieradzki, I, Cossar, D, Schapira, M, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Wyatt, P.G, Ferguson, M.A.J, Frearson, J.A, Brand, S.Y, Robinson, D.A, Bochkarev, A, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-08-29 | | Release date: | 2009-09-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal Structure of human type-I N-myristoyltransferase with bound myristoyl-CoA
To be Published
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2V8C
 | | Mouse Profilin IIa in complex with the proline-rich domain of VASP | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, PROFILIN-2, ... | | Authors: | Kursula, P, Downer, J, Witke, W, Wilmanns, M. | | Deposit date: | 2007-08-06 | | Release date: | 2007-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | High-Resolution Structural Analysis of Mammalian Profilin 2A Complex Formation with Two Physiological Ligands: The Formin Homology 1 Domain of Mdia1 and the Proline-Rich Domain of Vasp.
J.Mol.Biol., 375, 2008
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2VBB
 | | Isopenicillin N synthase with substrate analogue ACOMP (35minutes oxygen exposure) | | Descriptor: | FE (II) ION, GLYCEROL, ISOPENICILLIN N SYNTHETASE, ... | | Authors: | Ge, W, Clifton, I.J, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | | Deposit date: | 2007-09-07 | | Release date: | 2008-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Isopenicillin N Synthase Mediates Thiolate Oxidation to Sulfenate in a Depsipeptide Substrate Analogue: Implications for Oxygen Binding and a Link to Nitrile Hydratase?
J.Am.Chem.Soc., 130, 2008
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2VBP
 | | Isopenicillin N synthase with substrate analogue L,L,L-ACAB (unexposed) | | Descriptor: | FE (II) ION, ISOPENICILLIN N SYNTHETASE, N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine, ... | | Authors: | Ge, W, Clifton, I.J, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | | Deposit date: | 2007-09-14 | | Release date: | 2008-11-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystallographic Studies on the Binding of Selectively Deuterated Lld- and Lll-Substrate Epimers by Isopenicillin N Synthase.
Biochem.Biophys.Res.Commun., 398, 2010
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4X0O
 | | Beta-ketoacyl-(acyl carrier protein) synthase III-2 (FabH2) from Vibrio cholerae soaked with Acetyl-CoA | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2, COENZYME A, MALONATE ION, ... | | Authors: | Hou, J, Chruszcz, M, Zheng, H, Cooper, D.R, Chordia, M.D, Zimmerman, M.D, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-11-21 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and enzymatic studies of beta-ketoacyl-(acyl carrier protein) synthase III (FabH) from Vibrio cholerae
to be published
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1VYD
 | | Crystal structure of cytochrome C2 mutant G95E | | Descriptor: | CYTOCHROME C2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dumortier, C, Fitch, J, Van Petegem, F, Vermeulen, W, Meyer, T.E, Van Beeumen, J.J, Cusanovich, M.A. | | Deposit date: | 2004-04-27 | | Release date: | 2004-06-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Protein Dynamics in the Region of the Sixth Ligand Methionine Revealed by Studies of Imidazole Binding to Rhodobacter Capsulatus Cytochrome C2 Hinge Mutants.
Biochemistry, 43, 2004
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7TIV
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB48 | | Descriptor: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, MAGNESIUM ION | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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4WW7
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7TIY
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-48 | | Descriptor: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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