5ZIB
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![BU of 5zib by Molmil](/molmil-images/mine/5zib) | Crystal structure of human GnT-V luminal domain in apo form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A | Authors: | Nagae, M, Yamaguchi, Y. | Deposit date: | 2018-03-14 | Release date: | 2018-08-01 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and mechanism of cancer-associated N-acetylglucosaminyltransferase-V. Nat Commun, 9, 2018
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1UBJ
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![BU of 1ubj by Molmil](/molmil-images/mine/1ubj) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), CARBON MONOXIDE, FE3-S4 CLUSTER, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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5ZEA
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![BU of 5zea by Molmil](/molmil-images/mine/5zea) | Crystal structure of the nucleotide-free mutant A3B3 | Descriptor: | GLYCEROL, V-type sodium ATPase catalytic subunit A, V-type sodium ATPase subunit B | Authors: | Maruyama, S, Suzuki, K, Mizutani, K, Saito, Y, Imai, F.L, Ishizuka-Katsura, Y, Shirouzu, M, Ichiro, Y, Murata, T. | Deposit date: | 2018-02-27 | Release date: | 2019-02-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.384 Å) | Cite: | Metastable asymmetrical structure of a shaftless V1motor. Sci Adv, 5, 2019
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5KJS
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![BU of 5kjs by Molmil](/molmil-images/mine/5kjs) | Crystal Structure of Arabidopsis thaliana HCT | Descriptor: | Shikimate O-hydroxycinnamoyltransferase | Authors: | Levsh, O, Chiang, Y.C, Tung, C, Noel, J.P, Wang, Y, Weng, J.K. | Deposit date: | 2016-06-20 | Release date: | 2016-11-02 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase. Biochemistry, 55, 2016
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5KJV
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![BU of 5kjv by Molmil](/molmil-images/mine/5kjv) | Crystal structure of Coleus blumei HCT | Descriptor: | Hydroxycinnamoyl transferase | Authors: | Levsh, O, Chiang, Y.C, Tung, C.F, Noel, J.P, Wang, Y, Weng, J.K. | Deposit date: | 2016-06-20 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase. Biochemistry, 55, 2016
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5KJT
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![BU of 5kjt by Molmil](/molmil-images/mine/5kjt) | Crystal structure of Arabidopsis thaliana HCT in complex with p-coumaroyl-CoA | Descriptor: | Shikimate O-hydroxycinnamoyltransferase, p-coumaroyl-CoA | Authors: | Levsh, O, Chiang, Y.C, Tung, C.F, Noel, J.P, Wang, Y, Weng, J.K. | Deposit date: | 2016-06-20 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase. Biochemistry, 55, 2016
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5WSD
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![BU of 5wsd by Molmil](/molmil-images/mine/5wsd) | Crystal structure of a cupin protein (tm1459) in apo form | Descriptor: | Uncharacterized protein tm1459 | Authors: | Fujieda, N, Nakano, T, Taniguchi, Y, Ichihashi, H, Nishikawa, Y, Kurisu, G, Itoh, S. | Deposit date: | 2016-12-06 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | A Well-Defined Osmium-Cupin Complex: Hyperstable Artificial Osmium Peroxygenase J. Am. Chem. Soc., 2017
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5KJW
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![BU of 5kjw by Molmil](/molmil-images/mine/5kjw) | Crystal structure of Coleus blumei HCT in complex with 3-hydroxyacetophenone | Descriptor: | 1-(3-hydroxyphenyl)ethanone, Hydroxycinnamoyl transferase | Authors: | Levsh, O, Chiang, Y.C, Tung, C.F, Noel, J.P, Wang, Y, Weng, J.K. | Deposit date: | 2016-06-20 | Release date: | 2016-11-02 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase. Biochemistry, 55, 2016
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5WSE
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![BU of 5wse by Molmil](/molmil-images/mine/5wse) | Crystal structure of a cupin protein (tm1459) in osmium (Os) substituted form I | Descriptor: | OSMIUM ION, Uncharacterized protein tm1459 | Authors: | Fujieda, N, Nakano, T, Taniguchi, Y, Ichihashi, H, Nishikawa, Y, Kurisu, G, Itoh, S. | Deposit date: | 2016-12-06 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | A Well-Defined Osmium-Cupin Complex: Hyperstable Artificial Osmium Peroxygenase J. Am. Chem. Soc., 2017
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5X1B
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![BU of 5x1b by Molmil](/molmil-images/mine/5x1b) | CO bound cytochrome c oxidase at 20 nsec after pump laser irradiation to release CO from O2 reduction center | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-01-25 | Release date: | 2017-08-09 | Last modified: | 2017-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase. Sci Adv, 3, 2017
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5X19
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![BU of 5x19 by Molmil](/molmil-images/mine/5x19) | CO bound cytochrome c oxidase at 100 micro sec after pump laser irradiation to release CO from O2 reduction center | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-01-25 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase. Sci Adv, 3, 2017
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5KJU
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![BU of 5kju by Molmil](/molmil-images/mine/5kju) | Crystal structure of Arabidopsis thaliana HCT in complex with p-coumaroylshikimate | Descriptor: | (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid, Shikimate O-hydroxycinnamoyltransferase | Authors: | Levsh, O, Chiang, Y.C, Tung, C.F, Noel, J.P, Wang, Y, Weng, J.K. | Deposit date: | 2016-06-20 | Release date: | 2016-11-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Dynamic Conformational States Dictate Selectivity toward the Native Substrate in a Substrate-Permissive Acyltransferase. Biochemistry, 55, 2016
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5X1F
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![BU of 5x1f by Molmil](/molmil-images/mine/5x1f) | CO bound cytochrome c oxidase without pump laser irradiation at 278K | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Shimada, A, Kubo, M, Baba, S, Yamashita, K, Hirata, K, Ueno, G, Nomura, T, Kimura, T, Shinzawa-Itoh, K, Baba, J, Hatano, K, Eto, Y, Miyamoto, A, Murakami, H, Kumasaka, T, Owada, S, Tono, K, Yabashi, M, Yamaguchi, Y, Yanagisawa, S, Sakaguchi, M, Ogura, T, Komiya, R, Yan, J, Yamashita, E, Yamamoto, M, Ago, H, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-01-25 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A nanosecond time-resolved XFEL analysis of structural changes associated with CO release from cytochrome c oxidase. Sci Adv, 3, 2017
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8CAG
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![BU of 8cag by Molmil](/molmil-images/mine/8cag) | Hypoxanthine-guanine phosphoribosyltransferase from E. coli | Descriptor: | Hypoxanthine phosphoribosyltransferase, MAGNESIUM ION | Authors: | Timofeev, V.I, Shevtsov, M.B, Abramchik, Y.A, Kostromina, M.A, Zayats, E.A, Kuranova, I.P, Esipov, R.S. | Deposit date: | 2023-01-24 | Release date: | 2023-02-01 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hypoxanthine-guanine phosphoribosyltransferase from E. coli To Be Published
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5SIC
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![BU of 5sic by Molmil](/molmil-images/mine/5sic) | |
5ZIC
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![BU of 5zic by Molmil](/molmil-images/mine/5zic) | Crystal structure of human GnT-V luminal domain in complex with acceptor sugar | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-6-thio-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A | Authors: | Nagae, M, Yamaguchi, Y. | Deposit date: | 2018-03-14 | Release date: | 2018-08-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure and mechanism of cancer-associated N-acetylglucosaminyltransferase-V. Nat Commun, 9, 2018
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5WSF
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![BU of 5wsf by Molmil](/molmil-images/mine/5wsf) | Crystal structure of a cupin protein (tm1459) in osmium (Os)-substituted form II | Descriptor: | OSMIUM ION, Uncharacterized protein tm1459 | Authors: | Fujieda, N, Nakano, T, Taniguchi, Y, Ichihashi, H, Nishikawa, Y, Kurisu, G, Itoh, S. | Deposit date: | 2016-12-06 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | A Well-Defined Osmium-Cupin Complex: Hyperstable Artificial Osmium Peroxygenase J. Am. Chem. Soc., 2017
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1UBM
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![BU of 1ubm by Molmil](/molmil-images/mine/1ubm) | Three-dimensional Structure of The Carbon Monoxide Complex of [NiFe]hydrogenase From Desulufovibrio vulgaris Miyazaki F | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI), FE3-S4 CLUSTER, ... | Authors: | Ogata, H, Mizoguchi, Y, Mizuno, N, Miki, K, Adachi, S, Yasuoka, N, Yagi, T, Yamauchi, O, Hirota, S, Higuchi, Y. | Deposit date: | 2003-04-04 | Release date: | 2003-04-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Studies of the Carbon Monoxide Complex of [NiFe]hydrogenase from Desulfovibrio vulgaris Miyazaki F: Suggestion for the Initial Activation Site for Dihydrogen J.Am.Chem.Soc., 124, 2002
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6AFK
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![BU of 6afk by Molmil](/molmil-images/mine/6afk) | Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor | Descriptor: | N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide, S-ADENOSYLMETHIONINE, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Zhong, W, Koay, A, Wong, Y.W, Sahili, A.E, Nah, Q, Kang, C, Poulsen, A, Chionh, Y.K, McBee, M, Matter, A, Hill, J, Lescar, J, Dedon, P.C. | Deposit date: | 2018-08-08 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Targeting the Bacterial Epitranscriptome for Antibiotic Development: Discovery of Novel tRNA-(N1G37) Methyltransferase (TrmD) Inhibitors. Acs Infect Dis., 5, 2019
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7WCE
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![BU of 7wce by Molmil](/molmil-images/mine/7wce) | Crystal structure of HIV-1 integrase catalytic core domain in complex with (2S)-2-(tert-Butoxy)-2-(10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-(methylsulfonyl)-5,6-dihydrophenanthridin-3-yl)acetic acid | Descriptor: | (2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, GLYCEROL, Integrase catalytic, ... | Authors: | Taoda, Y, Sekiguchi, Y. | Deposit date: | 2021-12-20 | Release date: | 2022-09-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of tricyclic HIV-1 integrase-LEDGF/p75 allosteric inhibitors by intramolecular direct arylation reaction. Bioorg.Med.Chem.Lett., 64, 2022
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7WMC
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![BU of 7wmc by Molmil](/molmil-images/mine/7wmc) | Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase | Descriptor: | Nicotinamide N-methyltransferase, Peptide1 | Authors: | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | Deposit date: | 2022-01-14 | Release date: | 2022-08-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides. J.Med.Chem., 65, 2022
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7WMT
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![BU of 7wmt by Molmil](/molmil-images/mine/7wmt) | Crystal structure of small molecule 13 bound to human Nicotinamide N-methyltransferase | Descriptor: | Nicotinamide N-methyltransferase, [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone | Authors: | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | Deposit date: | 2022-01-17 | Release date: | 2022-08-31 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides. J.Med.Chem., 65, 2022
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7WCQ
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![BU of 7wcq by Molmil](/molmil-images/mine/7wcq) | Crystal structure of HIV-1 protease in complex with lactam derivative 1 | Descriptor: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | Deposit date: | 2021-12-20 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.011 Å) | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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7WBS
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![BU of 7wbs by Molmil](/molmil-images/mine/7wbs) | Crystal structure of HIV-1 protease in complex with lactam derivative 2 | Descriptor: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | Deposit date: | 2021-12-17 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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2K8R
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![BU of 2k8r by Molmil](/molmil-images/mine/2k8r) | |