6Z1H
 
 | | Ancestral glycosidase (family 1) | | Descriptor: | ANCESTRAL RECONSTRUCTED GLYCOSIDASE, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M, Gamiz-Arco, G, Gutierrez-Rus, L, Ibarra-Molero, B, Hoshino, Y, Petrovic, D, Romero-Rivera, A, Seelig, B, Kamerlin, S.C.L, Gaucher, E.A. | | Deposit date: | 2020-05-13 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase.
Nat Commun, 12, 2021
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6MS8
 | | Crystal Structure of Chalcone Isomerase from Medicago Truncatula Complexed with (2S) Naringenin | | Descriptor: | Chalcone-flavonone isomerase family protein, NARINGENIN | | Authors: | Burke, J.R, La Clair, J.J, Philippe, R.N, Pabis, A, Jez, J.M, Cortina, G, Kaltenbach, M, Bowman, M.E, Woods, K.B, Nelson, A.T, Tawfik, D.S, Kamerlin, S.C.L, Noel, J.P. | | Deposit date: | 2018-10-16 | | Release date: | 2019-08-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases
Acs Catalysis, 2019
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6Z1M
 | | Structure of an Ancestral glycosidase (family 1) bound to heme | | Descriptor: | 1,2-ETHANEDIOL, Ancestral reconstructed glycosidase, GLYCEROL, ... | | Authors: | Gavira, J.A, Risso, V.A, Sanchez-Ruiz, J.M, Gamiz-Arco, G, Gutierrez-Rus, L, Ibarra-Molero, B, Oshino, Y, Petrovic, D, Romero-Rivera, A, Seelig, B, Kamerlin, S.C.L, Gaucher, E.A. | | Deposit date: | 2020-05-14 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase.
Nat Commun, 12, 2021
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6TXD
 | | Variant W229D/F290W-12 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta lactamase (GNCA4-12), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-14 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6TY6
 | | Variant W229D/F290W-2 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, ACETATE ION, Beta lactamase (GNCA4-2), ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L, Ortega-Munoz, M, Santoyo-Gonzalez, F. | | Deposit date: | 2020-01-15 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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6TWW
 | | Variant W229D/F290W-19 of the last common ancestor of Gram-negative bacteria beta-lactamase class A (GNCA4) | | Descriptor: | ACETATE ION, Beta-Lactamase (GNCA4), FORMIC ACID, ... | | Authors: | Gavira, J.A, Risso, V, Sanchez-Ruiz, J.M, Romero-Rivera, A, Kamerlin, S.C.L. | | Deposit date: | 2020-01-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Enhancing ade novoenzyme activity by computationally-focused ultra-low-throughput screening.
Chem Sci, 11, 2020
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4UFN
 | | Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, EPOXIDE HYDROLASE | | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | | Deposit date: | 2015-03-17 | | Release date: | 2016-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational Diversity and Enantioconvergence in Potato Epoxide Hydrolase 1.
Org.Biomol.Chem., 14, 2016
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9B2I
 | | Structure of the quorum quenching lactonase GcL G156P mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2L
 | | Structure of the quorum quenching lactonase GcL D122N mutant - bimetallic center | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2J
 | | Structure of the quorum quenching lactonase GcL I237M mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2P
 | | Structure of the quorum quenching lactonase GcL D122N mutant - bimetallic metal center - C2 space group | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, FE (III) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2N
 | | Structure of the quorum quenching lactonase GcL D122N mutant - monometal center | | Descriptor: | ACETATE ION, COBALT (II) ION, GLYCEROL, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9B2O
 | | Structure of the quorum quenching lactonase GcL bound to the hydrolysis product of N-octanoyl-L-homoserine lactone | | Descriptor: | COBALT (II) ION, FE (III) ION, GcL lactonase, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-15 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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9AYT
 | | Structure of the quorum quenching lactonase GcL bound to N-hexanoyl-L-homoserine lactone | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Corbella, M, Bravo, J.A, Demkiv, A.O, Calixto, A.R, Sompiyachoke, K, Bergonzi, C, Kamerlin, S.C.L, Elias, M. | | Deposit date: | 2024-03-08 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases.
Jacs Au, 4, 2024
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6CJO
 | | Crystal Structure of Chalcone Isomerase from Medicago Sativa with the G95S mutation. | | Descriptor: | Chalcone--flavonone isomerase 1, SULFATE ION | | Authors: | Burke, J.R, La Clair, J.J, Philippe, R.N, Pabis, A, Jez, J.M, Cortina, G, Kaltenbach, M, Bowman, M.E, Woods, K.B, Nelson, A.T, Tawfik, D.S, Kamerlin, S.C.L, Noel, J.P. | | Deposit date: | 2018-02-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases
Acs Catalysis, 2019
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6CJN
 | | Crystal Structure of Chalcone Isomerase from Medicago Sativa with the G95T mutation | | Descriptor: | Chalcone--flavonone isomerase 1, SULFATE ION | | Authors: | Burke, J.R, La Clair, J.J, Philippe, R.N, Pabis, A, Jez, J.M, Cortina, G, Kaltenbach, M, Bowman, M.E, Woods, K.B, Nelson, A.T, Tawfik, D.S, Kamerlin, S.C.L, Noel, J.P. | | Deposit date: | 2018-02-26 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bifunctional Substrate Activation via an Arginine Residue Drives Catalysis in Chalcone Isomerases
Acs Catalysis, 2019
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7S4F
 | | Protein Tyrosine Phosphatase 1B - F182Q mutant bound with Hepes | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Brandao, T.A.S, Hengge, A.C, Johnson, S.J. | | Deposit date: | 2021-09-08 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases.
Chem Sci, 13, 2022
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6I8A
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6PYP
 | | Binary Complex of Human Glycerol 3-Phosphate Dehydrogenase, R269A mutant | | Descriptor: | 2,2-bis(hydroxymethyl)propane-1,3-diol, Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic, ... | | Authors: | Gulick, A.M. | | Deposit date: | 2019-07-30 | | Release date: | 2020-07-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase.
Acs Catalysis, 10, 2020
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5AJ9
 | | G7 mutant of PAS, arylsulfatase from Pseudomonas Aeruginosa | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ARYLSULFATASE, CALCIUM ION, ... | | Authors: | Miton, C.M, Fischer, G, Jonas, S, Mohammed, M.F, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F. | | Deposit date: | 2015-02-20 | | Release date: | 2016-03-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6E8Y
 | | Unliganded Human Glycerol 3-Phosphate Dehydrogenase | | Descriptor: | 2,2-bis(hydroxymethyl)propane-1,3-diol, Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic, ... | | Authors: | Mydy, L.S, Gulick, A.M. | | Deposit date: | 2018-07-31 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies.
Biochemistry, 58, 2019
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6E90
 | | Ternary complex of human glycerol 3-phosphate dehydrogenase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,3-DIHYDROXYACETONEPHOSPHATE, CALCIUM ION, ... | | Authors: | Mydy, L.S, Gulick, A.M. | | Deposit date: | 2018-07-31 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies.
Biochemistry, 58, 2019
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6R1P
 | | EthR ligand complex | | Descriptor: | 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one, HTH-type transcriptional regulator EthR | | Authors: | Pohl, E, Tatum, N. | | Deposit date: | 2019-03-14 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
J Phys Chem Lett, 10, 2019
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6R1S
 | | EthR ligand complex | | Descriptor: | 2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide, HTH-type transcriptional regulator EthR | | Authors: | Pohl, E, Tatum, N. | | Deposit date: | 2019-03-14 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.
J Phys Chem Lett, 10, 2019
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4UFP
 | | Laboratory evolved variant R-C1B1D33 of potato epoxide hydrolase StEH1 | | Descriptor: | EPOXIDE HYDROLASE | | Authors: | Carlsson, A.J, Bauer, P, Nilsson, M, Dobritzsch, D, Kamerlin, S.C.L, Widersten, M. | | Deposit date: | 2015-03-17 | | Release date: | 2016-04-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Laboratory Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme-Catalyzed Epoxide Hydrolysis.
Chembiochem, 17, 2016
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