8ABR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8abr by Molmil](/molmil-images/mine/8abr) | Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid | Descriptor: | Cytochrome P450, HEME B/C, HEXANOIC ACID, ... | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | Deposit date: | 2022-07-04 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling. Febs J., 290, 2023
|
|
4C9M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4c9m by Molmil](/molmil-images/mine/4c9m) | |
5IBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibi by Molmil](/molmil-images/mine/5ibi) | |
5IBJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibj by Molmil](/molmil-images/mine/5ibj) | |
3ZBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zby by Molmil](/molmil-images/mine/3zby) | Ligand-free structure of CYP142 from Mycobacterium smegmatis | Descriptor: | 1,2-ETHANEDIOL, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), P450 HEME-THIOLATE PROTEIN, ... | Authors: | Garcia-Fernandez, E, Frank, D.J, Galan, B, Kells, P.M, Podust, L.M, Garcia, J.L, Ortiz de Montellano, P.R. | Deposit date: | 2012-11-13 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway. Environ.Microbiol., 15, 2013
|
|
5EDT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5edt by Molmil](/molmil-images/mine/5edt) | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with LIG9 | Descriptor: | 2-azanyl-5-chloranyl-benzamide, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Kavanagh, M.E, Coyne, A.G, McLean, K.J, James, G.G, Levy, C, Marino, L.B, Carvalho, L.P.D, Chan, D.S.H, Hudson, S.A, Surade, S, Munro, A.W, Abell, C. | Deposit date: | 2015-10-22 | Release date: | 2016-04-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors. J.Med.Chem., 59, 2016
|
|
8TDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tdq by Molmil](/molmil-images/mine/8tdq) | SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
|
|
8TDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tdp by Molmil](/molmil-images/mine/8tdp) | Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
|
|
4WG2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4wg2 by Molmil](/molmil-images/mine/4wg2) | P411BM3-CIS T438S I263F regioselective C-H amination catalyst | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Hyster, T.K, Farwell, C.C, Buller, A.R, McIntosh, J.A, Arnold, F.H. | Deposit date: | 2014-09-17 | Release date: | 2014-11-05 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Enzyme-controlled nitrogen-atom transfer enables regiodivergent C-h amination. J.Am.Chem.Soc., 136, 2014
|
|
3QZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qz1 by Molmil](/molmil-images/mine/3qz1) | |
4JLT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jlt by Molmil](/molmil-images/mine/4jlt) | Crystal structure of P450 2B4(H226Y) in complex with paroxetine | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, GLYCEROL, ... | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | Deposit date: | 2013-03-13 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights into Ligand Binding and Clusters of Conformational States. J.Pharmacol.Exp.Ther., 346, 2013
|
|
8ABS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8abs by Molmil](/molmil-images/mine/8abs) | Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid | Descriptor: | (4~{S},6~{S})-4,6-dimethyloctanoic acid, Cytochrome P450, HEME B/C, ... | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | Deposit date: | 2022-07-04 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling. Febs J., 290, 2023
|
|
5IBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibh by Molmil](/molmil-images/mine/5ibh) | |
5IBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ibg by Molmil](/molmil-images/mine/5ibg) | |
3ZK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zk5 by Molmil](/molmil-images/mine/3zk5) | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M. | Deposit date: | 2013-01-21 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation. J.Am.Chem.Soc., 136, 2014
|
|
7S3J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s3j by Molmil](/molmil-images/mine/7s3j) | Crystal Structure of AspB P450 in complex with brevianamide F substrates | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, AspB, GLYCEROL, ... | Authors: | Newmister, S.A, Shende, V.V, Harris, N.R, Sanders, J.N, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2021-09-07 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
2JQR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2jqr by Molmil](/molmil-images/mine/2jqr) | Solution model of crosslinked complex of cytochrome c and adrenodoxin | Descriptor: | Adrenodoxin, mitochondrial, Cytochrome c iso-1, ... | Authors: | Xu, X, Reinle, W, Hannemann, F, Konarev, P.V, Svergun, D.I, Bernhardt, R, Ubbink, M. | Deposit date: | 2007-06-07 | Release date: | 2008-04-22 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | Dynamics in a pure encounter complex of two proteins studied by solution scattering and paramagnetic NMR spectroscopy J.Am.Chem.Soc., 130, 2008
|
|
3WRI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wri by Molmil](/molmil-images/mine/3wri) | Crystal structure of P450cam | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H. | Deposit date: | 2014-02-25 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of P450cam intermediate To be Published
|
|
3WRK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wrk by Molmil](/molmil-images/mine/3wrk) | Crystal structure of P450cam | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H. | Deposit date: | 2014-02-25 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.609 Å) | Cite: | Structure of P450cam intermedite To be Published
|
|
3WRH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wrh by Molmil](/molmil-images/mine/3wrh) | Crystal structure of P450cam | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H. | Deposit date: | 2014-02-25 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structure of P450cam intermedite To be Published
|
|
3BUJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3buj by Molmil](/molmil-images/mine/3buj) | Crystal Structure of CalO2 | Descriptor: | CalO2, PROTOPORPHYRIN IX CONTAINING FE | Authors: | McCoy, J.G, Johnson, H.D, Singh, S, Bingman, C.A, Thorson, J.S, Phillips Jr, G.N. | Deposit date: | 2008-01-02 | Release date: | 2008-04-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structural characterization of CalO2: a putative orsellinic acid P450 oxidase in the calicheamicin biosynthetic pathway. Proteins, 74, 2009
|
|
7YJF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7yjf by Molmil](/molmil-images/mine/7yjf) | Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, HYDROXYAMINE, P450 BM3 heme domain mutant F87A/T268P/V78I, ... | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | Deposit date: | 2022-07-20 | Release date: | 2023-05-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.515 Å) | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
7YDD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ydd by Molmil](/molmil-images/mine/7ydd) | Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine,propylbenzene and hydroxylamine | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, HYDROXYAMINE, P450 BM3 heme domain mutant F87A/T268P/V78I, ... | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | Deposit date: | 2022-07-04 | Release date: | 2023-05-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.663 Å) | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules. Angew.Chem.Int.Ed.Engl., 62, 2023
|
|
2YOO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yoo by Molmil](/molmil-images/mine/2yoo) | Cholest-4-en-3-one bound structure of CYP142 from Mycobacterium smegmatis | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, MAGNESIUM ION, P450 HEME-THIOLATE PROTEIN, ... | Authors: | Garcia-Fernandez, E, Frank, D.J, Galan, B, Kells, P.M, Podust, L.M, Garcia, J.L, Ortiz de Montellano, P.R. | Deposit date: | 2012-10-25 | Release date: | 2013-02-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway. Environ.Microbiol., 15, 2013
|
|
3WRM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3wrm by Molmil](/molmil-images/mine/3wrm) | Crystal structure of P450cam | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Kishimoto, A, Takagi, K, Amano, A, Sakurai, K, Mizushima, T, Shimada, H. | Deposit date: | 2014-02-25 | Release date: | 2015-03-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of P450cam intermedite To be published
|
|