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PDB: 326 results

3KRU
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BU of 3kru by Molmil
Crystal Structure of the Thermostable Old Yellow Enzyme from Thermoanaerobacter pseudethanolicus E39
Descriptor: ACETATE ION, FLAVIN MONONUCLEOTIDE, NADH:flavin oxidoreductase/NADH oxidase
Authors:Adalbjornsson, B.V, Toogood, H.S, Leys, D, Scrutton, N.S.
Deposit date:2009-11-19
Release date:2009-12-08
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Biocatalysis with thermostable enzymes: structure and properties of a thermophilic 'ene'-reductase related to old yellow enzyme.
Chembiochem, 11, 2010
3KRZ
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BU of 3krz by Molmil
Crystal Structure of the Thermostable NADH4-bound old yellow enzyme from Thermoanaerobacter pseudethanolicus E39
Descriptor: 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN MONONUCLEOTIDE, NADH:flavin oxidoreductase/NADH oxidase
Authors:Adalbjornsson, B.V, Toogood, H.S, Leys, D, Scrutton, N.S.
Deposit date:2009-11-20
Release date:2009-12-08
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biocatalysis with thermostable enzymes: structure and properties of a thermophilic 'ene'-reductase related to old yellow enzyme.
Chembiochem, 11, 2010
3LA5
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BU of 3la5 by Molmil
X-ray crystal structure of mc6 RNA Riboswitch bound to azacytosine
Descriptor: 6-amino-1,3,5-triazin-2(1H)-one, Adenosine RIboswitch, MAGNESIUM ION
Authors:Dunstan, M.S, Leys, D.
Deposit date:2010-01-06
Release date:2010-01-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Reengineering orthogonally selective riboswitches
Proc.Natl.Acad.Sci.USA, 107, 2010
6R2P
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BU of 6r2p by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with FMN and cinnamic acid
Descriptor: FLAVIN MONONUCLEOTIDE, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-18
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To Be Published
6R2R
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BU of 6r2r by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with prFMN (purified in dark) and alphafluorocinnamic acid
Descriptor: (2Z)-2-fluoro-3-phenylprop-2-enoic acid, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-18
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R34
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BU of 6r34 by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenyl acetylene (Int3')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-19
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R3L
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BU of 6r3l by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and cinnamic acid following decarboxylation (Int3)
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
3KFT
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BU of 3kft by Molmil
Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH
Descriptor: FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentaerythritol tetranitrate reductase
Authors:Pudney, C.R, Levy, C.W, Leys, D, Scrutton, N.S.
Deposit date:2009-10-28
Release date:2010-02-02
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.
J.Am.Chem.Soc., 131, 2009
6R2Z
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BU of 6r2z by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) F437L variant in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid (Int1')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-19
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
3KX5
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BU of 3kx5 by Molmil
Crystal structure of Bacillus megaterium BM3 heme domain mutant F261E
Descriptor: Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Girvan, H.M, Levy, C.W, Leys, D, Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.686 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
6R30
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BU of 6r30 by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) L439G variant in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid (Int1')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-19
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R3G
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BU of 6r3g by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and alphafluoro-cinnamic acid (Int2)
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
3KX3
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BU of 3kx3 by Molmil
Crystal structure of Bacillus megaterium BM3 heme domain mutant L86E
Descriptor: Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Girvan, H.M, Levy, C.W, Leys, D, Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.803 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
6R3N
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BU of 6r3n by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and butynoic acid (Int1')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R33
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BU of 6r33 by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc)in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid, following decarboxylation (Int3')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-19
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R3I
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BU of 6r3i by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and pentafluorocinnamic acid (Int2)
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R32
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BU of 6r32 by Molmil
Aspergillus niger ferrulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and phenylpropiolic acid (Int1')
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-19
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R3J
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BU of 6r3j by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) in complex with the covalent adduct formed between prFMN cofactor and crotonic acid following decarboxylation (Int3)
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To be published
6R3F
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BU of 6r3f by Molmil
Aspergillus niger ferulic acid decarboxylase (Fdc) E282Q variant in complex with the covalent adduct formed between prFMN cofactor and cinnamic acid (Int2)
Descriptor: Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ...
Authors:Bailey, S.S, Leys, D.
Deposit date:2019-03-20
Release date:2019-08-28
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
To Be Published
3KX4
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BU of 3kx4 by Molmil
Crystal structure of Bacillus megaterium BM3 heme domain mutant I401E
Descriptor: Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Girvan, H.M, Levy, C.W, Leys, D, Munro, A.W.
Deposit date:2009-12-02
Release date:2010-05-19
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
7QKE
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BU of 7qke by Molmil
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant)
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
Authors:Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M.
Deposit date:2021-12-17
Release date:2022-12-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
7QNN
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BU of 7qnn by Molmil
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant)
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
Authors:Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M.
Deposit date:2021-12-21
Release date:2022-12-28
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
7QWN
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BU of 7qwn by Molmil
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Descriptor: CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
Authors:Snee, M, Katariya, M, Levy, C, Leys, D.
Deposit date:2022-01-25
Release date:2023-02-01
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
7R1I
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BU of 7r1i by Molmil
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Descriptor: CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ...
Authors:Snee, M, Katariya, M, Levy, C, Leys, D.
Deposit date:2022-02-03
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
6QLV
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BU of 6qlv by Molmil
Crystal structure of W200H UbiX in complex with a geranyl-FMN N5 adduct
Descriptor: ACETATE ION, FLAVIN MONONUCLEOTIDE, Flavin prenyltransferase UbiX, ...
Authors:Marshall, S.A, Leys, D.
Deposit date:2019-02-01
Release date:2019-06-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.391 Å)
Cite:The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019

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