6NES
| FAD-dependent monooxygenase TropB from T. stipitatus | Descriptor: | CHLORIDE ION, FAD-dependent monooxygenase tropB, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6NET
| FAD-dependent monooxygenase TropB from T. stipitatus substrate complex | Descriptor: | 2,4-dihydroxy-3,6-dimethylbenzaldehyde, CHLORIDE ION, FAD-dependent monooxygenase tropB, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6NEU
| FAD-dependent monooxygenase TropB from T. stipitatus R206Q variant | Descriptor: | CHLORIDE ION, FAD-dependent monooxygenase tropB, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6NEV
| FAD-dependent monooxygenase TropB from T. stipitatus Y239F Variant | Descriptor: | CHLORIDE ION, FAD-dependent monooxygenase tropB, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6XJJ
| Structure of non-heme iron enzyme TropC: Radical tropolone biosynthesis | Descriptor: | 2-oxoglutarate-dependent dioxygenase tropC, ACETATE ION, FE (III) ION, ... | Authors: | Mallik, L, Doyon, T.J, Narayan, A.R.H, Koutmos, M. | Deposit date: | 2020-06-24 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Radical Tropolone Biosynthesis Chemrxiv, 2020
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7LO1
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4QDW
| Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Ni2+ ions and linear L-arabinose | Descriptor: | L-arabinose, NICKEL (II) ION, Xylose isomerase | Authors: | Kovalevsky, A.Y, Langan, P. | Deposit date: | 2014-05-14 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION | Cite: | L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study. Structure, 22, 2014
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6KMP
| 100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, Protease | Authors: | Das, A, Kovalevsky, A. | Deposit date: | 2019-07-31 | Release date: | 2020-07-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6PU8
| Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-17 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6PTP
| Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-16 | Release date: | 2020-06-10 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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4X55
| Structure of the class D Beta-Lactamase OXA-225 K82D in Acyl-Enzyme Complex with Ceftazidime | Descriptor: | 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium, Beta-lactamase OXA-225 | Authors: | Clasman, J.R, June, C.M, Powers, R.A, Leonard, D.A. | Deposit date: | 2014-12-04 | Release date: | 2015-03-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.941 Å) | Cite: | Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii. Biochemistry, 54, 2015
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4X53
| Structure of the class D Beta-Lactamase OXA-160 V130D in Acyl-Enzyme Complex with Aztreonam | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, BICARBONATE ION, Class D beta-lactamase OXA-160 | Authors: | Clasman, J.R, June, C.M, Powers, R.A, Leonard, D.A. | Deposit date: | 2014-12-04 | Release date: | 2015-03-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii. Biochemistry, 54, 2015
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4X56
| Structure of the class D Beta-Lactamase OXA-160 V130D in Acyl-Enzyme Complex with Ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, Class D beta-lactamase OXA-160 | Authors: | Clasman, J.R, June, C.M, Powers, R.A, Leonard, D.A. | Deposit date: | 2014-12-04 | Release date: | 2015-03-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural Basis of Activity against Aztreonam and Extended Spectrum Cephalosporins for Two Carbapenem-Hydrolyzing Class D beta-Lactamases from Acinetobacter baumannii. Biochemistry, 54, 2015
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5E5K
| Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | Authors: | Kovalevsky, A.Y, Das, A. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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5E5J
| Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | Authors: | Kovalevsky, A.Y, Gerlits, O.O. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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4QEE
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4QE5
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4QEH
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4QE4
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4QDP
| Joint X-ray and neutron structure of Streptomyces rubiginosus D-xylose isomerase in complex with two Cd2+ ions and cyclic beta-L-arabinose | Descriptor: | CADMIUM ION, Xylose isomerase, beta-L-arabinopyranose | Authors: | Kovalevsky, A.Y, Langan, P. | Deposit date: | 2014-05-14 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | L-Arabinose Binding, Isomerization, and Epimerization by D-Xylose Isomerase: X-Ray/Neutron Crystallographic and Molecular Simulation Study. Structure, 22, 2014
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4QE1
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6O5V
| Binary complex of native hAChE with oxime reactivator RS-170B | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, GLYCEROL, ... | Authors: | Gerlits, O, Kovalevsky, A, Radic, Z. | Deposit date: | 2019-03-04 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.152 Å) | Cite: | Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase. J.Biol.Chem., 294, 2019
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6O66
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6O5R
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6O5S
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