3BGR
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![BU of 3bgr by Molmil](/molmil-images/mine/3bgr) | Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), a non-nucleoside RT inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | Deposit date: | 2007-11-27 | Release date: | 2008-02-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations. Proc.Natl.Acad.Sci.Usa, 105, 2008
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7C86
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![BU of 7c86 by Molmil](/molmil-images/mine/7c86) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: Dark state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, RETINAL, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2020-05-28 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7E6Z
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![BU of 7e6z by Molmil](/molmil-images/mine/7e6z) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: 50 microsecond structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Archaeal-type opsin 1,Archaeal-type opsin 2, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7E6X
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![BU of 7e6x by Molmil](/molmil-images/mine/7e6x) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: 4 ms structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Archaeal-type opsin 1,Archaeal-type opsin 2, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7E71
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![BU of 7e71 by Molmil](/molmil-images/mine/7e71) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: 1 ms structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Archaeal-type opsin 1,Archaeal-type opsin 2, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7E70
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![BU of 7e70 by Molmil](/molmil-images/mine/7e70) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: 250 microsecond structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Archaeal-type opsin 1,Archaeal-type opsin 2, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7E6Y
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![BU of 7e6y by Molmil](/molmil-images/mine/7e6y) | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin: 1 microsecond structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Archaeal-type opsin 1,Archaeal-type opsin 2, ... | Authors: | Oda, K, Nomura, T, Nakane, T, Yamashita, K, Inoue, K, Ito, S, Vierock, J, Hirata, K, Maturana, A.D, Katayama, K, Ikuta, T, Ishigami, I, Izume, T, Umeda, R, Eguma, R, Oishi, S, Kasuya, G, Kato, T, Kusakizako, T, Shihoya, W, Shimada, H, Takatsuji, T, Takemoto, M, Taniguchi, R, Tomita, A, Nakamura, R, Fukuda, M, Miyauchi, H, Lee, Y, Nango, E, Tanaka, R, Tanaka, T, Sugahara, M, Kimura, T, Shimamura, T, Fujiwara, T, Yamanaka, Y, Owada, S, Joti, Y, Tono, K, Ishitani, R, Hayashi, S, Kandori, H, Hegemann, P, Iwata, S, Kubo, M, Nishizawa, T, Nureki, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Time-resolved serial femtosecond crystallography reveals early structural changes in channelrhodopsin. Elife, 10, 2021
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7NWK
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![BU of 7nwk by Molmil](/molmil-images/mine/7nwk) | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | Authors: | Collie, G.W, Ferguson, A.D. | Deposit date: | 2021-03-16 | Release date: | 2021-10-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement. J.Med.Chem., 64, 2021
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7OBB
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![BU of 7obb by Molmil](/molmil-images/mine/7obb) | Cryo-EM structure of human RNA Polymerase I Open Complex | Descriptor: | DNA non-template strand, DNA template strand, DNA-directed RNA polymerase I subunit RPA1, ... | Authors: | Misiaszek, A.D, Girbig, M, Mueller, C.W. | Deposit date: | 2021-04-21 | Release date: | 2021-12-08 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structures of human RNA polymerase I. Nat.Struct.Mol.Biol., 28, 2021
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7OB9
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![BU of 7ob9 by Molmil](/molmil-images/mine/7ob9) | Cryo-EM structure of human RNA Polymerase I in elongation state | Descriptor: | DNA non-template strand, DNA template strand, DNA-directed RNA polymerase I subunit RPA1, ... | Authors: | Misiaszek, A.D, Girbig, M, Mueller, C.W. | Deposit date: | 2021-04-21 | Release date: | 2021-12-08 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structures of human RNA polymerase I. Nat.Struct.Mol.Biol., 28, 2021
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7OBA
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![BU of 7oba by Molmil](/molmil-images/mine/7oba) | Cryo-EM structure of human RNA Polymerase I in complex with RRN3 | Descriptor: | DNA-directed RNA polymerase I subunit RPA1, DNA-directed RNA polymerase I subunit RPA12, DNA-directed RNA polymerase I subunit RPA2, ... | Authors: | Misiaszek, A.D, Girbig, M, Mueller, C.W. | Deposit date: | 2021-04-21 | Release date: | 2021-12-08 | Last modified: | 2021-12-22 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Cryo-EM structures of human RNA polymerase I. Nat.Struct.Mol.Biol., 28, 2021
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2BGE
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![BU of 2bge by Molmil](/molmil-images/mine/2bge) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | Descriptor: | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | Deposit date: | 2004-12-21 | Release date: | 2005-05-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2BGD
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![BU of 2bgd by Molmil](/molmil-images/mine/2bgd) | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | Descriptor: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | Deposit date: | 2004-12-21 | Release date: | 2005-05-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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5O04
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![BU of 5o04 by Molmil](/molmil-images/mine/5o04) | |
5DKR
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![BU of 5dkr by Molmil](/molmil-images/mine/5dkr) | Crystal Structure of Calcium-loaded S100B bound to SBi29 | Descriptor: | 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.742 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5DKQ
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![BU of 5dkq by Molmil](/molmil-images/mine/5dkq) | Crystal Structure of Calcium-loaded S100B bound to SBi4214 | Descriptor: | 2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.591 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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5ER5
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![BU of 5er5 by Molmil](/molmil-images/mine/5er5) | Crystal Structure of Calcium-loaded S100B bound to SC1990 | Descriptor: | CALCIUM ION, ETHIDIUM, Protein S100-B | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | Deposit date: | 2015-11-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol, 72, 2016
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5ER4
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![BU of 5er4 by Molmil](/molmil-images/mine/5er4) | Crystal Structure of Calcium-loaded S100B bound to SC0025 | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | Deposit date: | 2015-11-13 | Release date: | 2016-06-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.813 Å) | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol, 72, 2016
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5DKN
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![BU of 5dkn by Molmil](/molmil-images/mine/5dkn) | Crystal Structure of Calcium-loaded S100B bound to SBi4225 | Descriptor: | 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole), CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Ansari, M.I, Pierce, A.D, Wilder, P.T, McKnight, L.E, Raman, E.P, Neau, D.B, Bezawada, P, Alasady, M.J, Varney, K.M, Toth, E.A, MacKerell Jr, A.D, Coop, A, Weber, D.J. | Deposit date: | 2015-09-03 | Release date: | 2016-01-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.528 Å) | Cite: | Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations. J.Med.Chem., 59, 2016
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8OYG
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![BU of 8oyg by Molmil](/molmil-images/mine/8oyg) | |
8OYF
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![BU of 8oyf by Molmil](/molmil-images/mine/8oyf) | |
8OSQ
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![BU of 8osq by Molmil](/molmil-images/mine/8osq) | |
8P91
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![BU of 8p91 by Molmil](/molmil-images/mine/8p91) | |
8OVB
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![BU of 8ovb by Molmil](/molmil-images/mine/8ovb) | |
8Q7J
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![BU of 8q7j by Molmil](/molmil-images/mine/8q7j) | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability | Descriptor: | CYCLOSPORIN A | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | Deposit date: | 2023-08-16 | Release date: | 2023-12-06 | Last modified: | 2024-01-03 | Method: | SOLUTION NMR | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability. J.Am.Chem.Soc., 145, 2023
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