7S3T
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![BU of 7s3t by Molmil](/molmil-images/mine/7s3t) | NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | Authors: | Harris, N.R, Shende, V.V, Sanders, J.N, Newmister, S.A, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2021-09-08 | Release date: | 2022-10-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases. Angew.Chem.Int.Ed.Engl., 2023
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7S3J
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![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
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6XAI
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![BU of 6xai by Molmil](/molmil-images/mine/6xai) | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) | Descriptor: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, NzeB, ... | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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6XAK
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![BU of 6xak by Molmil](/molmil-images/mine/6xak) | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) and cyclo-(L-Trp-L-Trp) | Descriptor: | (3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione, (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, ... | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.479 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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6XAM
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![BU of 6xam by Molmil](/molmil-images/mine/6xam) | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-homoalanine) | Descriptor: | (3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione, 1,2-ETHANEDIOL, NzeB, ... | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.481 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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6XAL
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![BU of 6xal by Molmil](/molmil-images/mine/6xal) | Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Val) | Descriptor: | (3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione, NzeB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.349 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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6XAJ
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![BU of 6xaj by Molmil](/molmil-images/mine/6xaj) | Crystal structure of NzeB | Descriptor: | 1,2-ETHANEDIOL, NzeB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shende, V.V, Khatri, Y, Newmister, S.A, Sanders, J.N, Lindovska, P, Yu, F, Doyon, T.J, Kim, J, Movassaghi, M, Houk, K.N, Sherman, D.H. | Deposit date: | 2020-06-04 | Release date: | 2021-06-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.498 Å) | Cite: | Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase. J.Am.Chem.Soc., 142, 2020
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