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6Z1M
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BU of 6z1m by Molmil
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
6Z1H
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BU of 6z1h by Molmil
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
6MS8
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BU of 6ms8 by Molmil
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
6TWW
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BU of 6tww by Molmil
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
6TXD
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BU of 6txd by Molmil
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
6TY6
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BU of 6ty6 by Molmil
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
4UFN
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BU of 4ufn by Molmil
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
6CJN
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BU of 6cjn by Molmil
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
6CJO
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BU of 6cjo by Molmil
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
5FQQ
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BU of 5fqq by Molmil
Last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A
Descriptor: 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, GNCA4 LACTAMASE
Authors:Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M.
Deposit date:2015-12-14
Release date:2016-12-28
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
6E90
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BU of 6e90 by Molmil
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
6I8A
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BU of 6i8a by Molmil
The crystal structure of the Pol2 catalytic domain of DNA polymerase epsilon carrying a P301R substitution.
Descriptor: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase epsilon catalytic subunit A, ...
Authors:Parkash, V, Johansson, E.
Deposit date:2018-11-19
Release date:2019-01-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.652 Å)
Cite:Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase epsilon.
Nat Commun, 10, 2019
7S4F
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BU of 7s4f by Molmil
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
4CXS
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BU of 4cxs by Molmil
G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in complex with Phenylphosphonic acid
Descriptor: ARYLSULFATASE, CALCIUM ION, SULFATE ION, ...
Authors:Miton, C.M, Jonas, S, Mohammed, M.F, Fischer, G, Loo, B.v, Kintses, B, Hyvonen, M, Tokuriki, N, Hollfelder, F.
Deposit date:2014-04-08
Release date:2015-05-13
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.3 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
5AJ9
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BU of 5aj9 by Molmil
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:2019-04-24
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
5FQM
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BU of 5fqm by Molmil
Last common ancestor of Gram Negative Bacteria (GNCA) Class A beta- lactamase
Descriptor: GLYCEROL, GNCA BETA LACTAMASE, SULFATE ION
Authors:Martinez Rodriguez, S, Gavira, J.A, Risso, V.A, Sanchez Ruiz, J.M.
Deposit date:2015-12-12
Release date:2017-01-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
5FQK
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BU of 5fqk by Molmil
W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A bound to 5(6)-nitrobenzotriazole (TS-analog)
Descriptor: 6-NITROBENZOTRIAZOLE, GNCA4 LACTAMASE W229D AND F290W
Authors:Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M.
Deposit date:2015-12-11
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.767 Å)
Cite:De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
7Z6R
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BU of 7z6r by Molmil
Psychrobacter arcticus ATPPRT (HisGZ) R56A mutant bound to ATP and PRPP
Descriptor: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ...
Authors:Alphey, M.S, Fisher, G, da Silva, R.G.
Deposit date:2022-03-14
Release date:2022-03-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation.
Nat Commun, 13, 2022
7Z8U
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BU of 7z8u by Molmil
Catalytic subunit HisG R56A mutant from Psychrobacter arcticus ATPPRT (HisGZ) in complex with ATP and PRPP
Descriptor: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ...
Authors:Alphey, M.S, Fisher, G, da Silva, R.G.
Deposit date:2022-03-18
Release date:2022-03-30
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation.
Nat Commun, 13, 2022
5FQJ
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BU of 5fqj by Molmil
W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase bound to 5(6)-nitrobenzotriazole (TS-analog)
Descriptor: 6-NITROBENZOTRIAZOLE, GNCA LACTAMASE W229D
Authors:Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M.
Deposit date:2015-12-11
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.271 Å)
Cite:De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
5FQI
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BU of 5fqi by Molmil
W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A
Descriptor: 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M.
Deposit date:2015-12-11
Release date:2016-12-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
5NIW
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BU of 5niw by Molmil
Glucose oxydase mutant A2
Descriptor: 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ...
Authors:Hoffmann, K, Frank, D.
Deposit date:2017-03-27
Release date:2017-11-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase.
ACS Catal, 7, 2017
5NIT
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BU of 5nit by Molmil
Glucose oxidase mutant A2
Descriptor: 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Hoffmann, K.
Deposit date:2017-03-27
Release date:2017-11-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase.
ACS Catal, 7, 2017
5OD3
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BU of 5od3 by Molmil
Crystal structure of R. ruber ADH-A, mutant Y54G, L119Y
Descriptor: Alcohol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION
Authors:Dobritzsch, D, Maurer, D, Hamnevik, E, Enugala, T.R, Widersten, M.
Deposit date:2017-07-04
Release date:2018-07-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases
Acs Catalysis, 8, 2018
4UFP
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BU of 4ufp by Molmil
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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