6ZAP
 
 | | Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions. | | Descriptor: | FE (III) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAF
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4001 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAJ
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5301 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAM
 | | Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. | | Descriptor: | 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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1Q8R
 | | Structure of E.coli RusA Holliday junction resolvase | | Descriptor: | Crossover junction endodeoxyribonuclease rusA | | Authors: | Rafferty, J.B, Bolt, E.L, Muranova, T.A, Sedelnikova, S.E, Leonard, P, Pasquo, A, Baker, P.J, Rice, D.W, Sharples, G.J, Lloyd, R.G. | | Deposit date: | 2003-08-22 | | Release date: | 2004-01-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | The structure of Escherichia coli RusA endonuclease reveals a new Holliday junction DNA binding fold
Structure, 11, 2003
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6IFM
 | | Crystal structure of DNA bound VapBC from Salmonella typhimurium | | Descriptor: | Antitoxin VapB, DNA backward (27-MER), DNA forward (27-MER), ... | | Authors: | Park, D.W, Lee, B.J. | | Deposit date: | 2018-09-20 | | Release date: | 2020-01-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Crystal structure of proteolyzed VapBC and DNA-bound VapBC from Salmonella enterica Typhimurium LT2 and VapC as a putative Ca2+-dependent ribonuclease.
Faseb J., 34, 2020
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1I1G
 | | CRYSTAL STRUCTURE OF THE LRP-LIKE TRANSCRIPTIONAL REGULATOR FROM THE ARCHAEON PYROCOCCUS FURIOSUS | | Descriptor: | TRANSCRIPTIONAL REGULATOR LRPA | | Authors: | Leonard, P.M, Smits, S.H.J, Sedelnikova, S.E, Brinkman, A.B, de Vos, W.M, van der Oost, J, Rice, D.W, Rafferty, J.B. | | Deposit date: | 2001-02-01 | | Release date: | 2002-02-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the Lrp-like transcriptional regulator from the archaeon Pyrococcus furiosus.
EMBO J., 20, 2001
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6ZAK
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV. | | Descriptor: | Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
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1I9M
 | | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE | | Descriptor: | 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Kim, C.-Y, Chandra, P.P, Jain, A, Christianson, D.W. | | Deposit date: | 2001-03-20 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
J.Am.Chem.Soc., 123, 2001
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1I9N
 | | CARBONIC ANHYDRASE II (F131V) COMPLEXED WITH 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE | | Descriptor: | 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Kim, C.-Y, Chandra, P.P, Jain, A, Christianson, D.W. | | Deposit date: | 2001-03-20 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fluoroaromatic-fluoroaromatic interactions between inhibitors bound in the crystal lattice of human carbonic anhydrase II.
J.Am.Chem.Soc., 123, 2001
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6IFC
 | | Crystal structure of VapBC from Salmonella typhimurium | | Descriptor: | Antitoxin VapB, CALCIUM ION, tRNA(fMet)-specific endonuclease VapC | | Authors: | Park, D.W, Lee, B.J. | | Deposit date: | 2018-09-19 | | Release date: | 2020-01-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal structure of proteolyzed VapBC and DNA-bound VapBC from Salmonella enterica Typhimurium LT2 and VapC as a putative Ca2+-dependent ribonuclease.
Faseb J., 34, 2020
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1IF6
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1N23
 | | (+)-Bornyl diphosphate synthase: Complex with Mg, pyrophosphate, and (1R,4S)-2-azabornane | | Descriptor: | (+)-bornyl diphosphate synthase, (1R,4S)-2-AZABORNANE, MAGNESIUM ION, ... | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N24
 | | (+)-Bornyl diphosphate synthase: Complex with Mg and product | | Descriptor: | (+)-BORNYL DIPHOSPHATE, (+)-bornyl diphosphate synthase, MAGNESIUM ION | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1Q7G
 | | Homoserine Dehydrogenase in complex with suicide inhibitor complex NAD-5-hydroxy-4-Oxonorvaline | | Descriptor: | Homoserine dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE, SODIUM ION | | Authors: | Jacques, S.L, Mirza, I.A, Ejim, L, Koteva, K, Hughes, D.W, Green, K, Kinach, R, Honek, J.F, Lai, H.K, Berghuis, A.M, Wright, G.D. | | Deposit date: | 2003-08-18 | | Release date: | 2003-10-21 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Enzyme assisted suicide: Molecular basis for the antifungal activity of 5-hydroxy-4-oxonorvaline by potent inhibition of homoserine dehydrogenase
Chem.Biol., 10, 2003
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1MUI
 | | Crystal structure of HIV-1 protease complexed with Lopinavir. | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease | | Authors: | Stoll, V, Qin, W, Stewart, K.D, Jakob, C, Park, C, Walter, K, Simmer, R.L, Helfrich, R, Bussiere, D, Kao, J, Kempf, D, Sham, H.L, Norbeck, D.W. | | Deposit date: | 2002-09-23 | | Release date: | 2002-10-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease
BIOORG.MED.CHEM., 10, 2002
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1Q6X
 | | Crystal structure of rat choline acetyltransferase | | Descriptor: | SODIUM ION, choline O-acetyltransferase | | Authors: | Cai, Y, Rodgers, D.W. | | Deposit date: | 2003-08-14 | | Release date: | 2004-06-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Choline acetyltransferase structure reveals distribution of mutations that cause motor disorders.
Embo J., 23, 2004
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1DFG
 | | X-RAY STRUCTURE OF ESCHERICHIA COLI ENOYL REDUCTASE WITH BOUND NAD AND BENZO-DIAZABORINE | | Descriptor: | 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL, ENOYL ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Baldock, C, Rafferty, J.B, Rice, D.W. | | Deposit date: | 1997-01-16 | | Release date: | 1998-01-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A mechanism of drug action revealed by structural studies of enoyl reductase.
Science, 274, 1996
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1IF8
 | | Carbonic Anhydrase II Complexed With (S)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide | | Descriptor: | (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE, CARBONIC ANHYDRASE II, MERCURY (II) ION, ... | | Authors: | Grzybowski, B.A, Ishchenko, A.V, Kim, C.-Y, Topalov, G, Chapman, R, Christianson, D.W, Whitesides, G.M, Shakhnovich, E.I. | | Deposit date: | 2001-04-12 | | Release date: | 2001-05-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Combinatorial computational method gives new picomolar ligands for a known enzyme.
Proc.Natl.Acad.Sci.USA, 99, 2002
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1ND9
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1N8Z
 | | Crystal structure of extracellular domain of human HER2 complexed with Herceptin Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Herceptin Fab (antibody) - heavy chain, Herceptin Fab (antibody) - light chain, ... | | Authors: | Cho, H.-S, Mason, K, Ramyar, K.X, Stanley, A.M, Gabelli, S.B, Denney Jr, D.W, Leahy, D.J. | | Deposit date: | 2002-11-21 | | Release date: | 2003-02-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structure of the Extracellular Region of HER2 Alone and in Complex with the Herceptin Fab
Nature, 421, 2003
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5VAP
 | | Crystal structure of eVP30 C-terminus and eNP peptide | | Descriptor: | Minor nucleoprotein VP30, NP | | Authors: | XU, W, WU, C, Leung, D.W, Amarasinghe, G.K. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Ebola virus VP30 and nucleoprotein interactions modulate viral RNA synthesis.
Nat Commun, 8, 2017
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1EK1
 | | CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH CIU INHIBITOR | | Descriptor: | EPOXIDE HYDROLASE, N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA | | Authors: | Argiriadi, M.A, Morisseau, C, Goodrow, M.H, Dowdy, D.L, Hammock, B.D, Christianson, D.W. | | Deposit date: | 2000-03-06 | | Release date: | 2000-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Binding of alkylurea inhibitors to epoxide hydrolase implicates active site tyrosines in substrate activation.
J.Biol.Chem., 275, 2000
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5VFX
 | | Structure of an accessory protein of the pCW3 relaxosome in complex with the origin of transfer (oriT) DNA | | Descriptor: | TcpK, oriT | | Authors: | Traore, D.A.K, Wisniewski, J.A, Flanigan, S.F, Conroy, P.J, Panjikar, S, Mok, Y.-F, Lao, C, Griffin, M.D.W, Adams, V, Rood, J.I, Whisstock, J.C. | | Deposit date: | 2017-04-10 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structure of TcpK in complex with oriT DNA of the antibiotic resistance plasmid pCW3.
Nat Commun, 9, 2018
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1ENO
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