1OWZ
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![BU of 1owz by Molmil](/molmil-images/mine/1owz) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol | 分子名称: | 4-FLUOROPHENETHYL ALCOHOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-31 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OV5
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![BU of 1ov5 by Molmil](/molmil-images/mine/1ov5) | T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol | 分子名称: | 2-ALLYLPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-25 | 公開日 | 2004-04-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OV7
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![BU of 1ov7 by Molmil](/molmil-images/mine/1ov7) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol | 分子名称: | 2-ALLYL-6-METHYL-PHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-25 | 公開日 | 2004-04-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OVK
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![BU of 1ovk by Molmil](/molmil-images/mine/1ovk) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with N-Allyl-Aniline | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-26 | 公開日 | 2004-04-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OVH
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![BU of 1ovh by Molmil](/molmil-images/mine/1ovh) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline | 分子名称: | 2-CHLORO-6-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-26 | 公開日 | 2004-04-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OWY
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![BU of 1owy by Molmil](/molmil-images/mine/1owy) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline | 分子名称: | 2-PROPYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-31 | 公開日 | 2004-04-13 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OVJ
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![BU of 1ovj by Molmil](/molmil-images/mine/1ovj) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 3-Fluoro-2-Methyl_Aniline | 分子名称: | 3-FLUORO-2-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2003-03-26 | 公開日 | 2004-04-06 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1LGU
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![BU of 1lgu by Molmil](/molmil-images/mine/1lgu) | T4 Lysozyme Mutant L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-16 | 公開日 | 2002-05-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LGX
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![BU of 1lgx by Molmil](/molmil-images/mine/1lgx) | T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline | 分子名称: | 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-16 | 公開日 | 2002-05-08 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LGW
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![BU of 1lgw by Molmil](/molmil-images/mine/1lgw) | T4 Lysozyme Mutant L99A/M102Q Bound by 2-fluoroaniline | 分子名称: | 2-FLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-16 | 公開日 | 2002-05-08 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI2
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![BU of 1li2 by Molmil](/molmil-images/mine/1li2) | T4 Lysozyme Mutant L99A/M102Q Bound by Phenol | 分子名称: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-17 | 公開日 | 2002-05-08 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI3
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![BU of 1li3 by Molmil](/molmil-images/mine/1li3) | T4 lysozyme mutant L99A/M102Q bound by 3-chlorophenol | 分子名称: | 3-CHLOROPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-17 | 公開日 | 2002-05-08 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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1LI6
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![BU of 1li6 by Molmil](/molmil-images/mine/1li6) | T4 lysozyme mutant L99A/M102Q bound by 5-methylpyrrole | 分子名称: | 5-METHYLPYRROLE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | 著者 | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | 登録日 | 2002-04-17 | 公開日 | 2002-05-08 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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7WH5
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![BU of 7wh5 by Molmil](/molmil-images/mine/7wh5) | Crystal structure of human ClpP in complex with ZG180 | 分子名称: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | 著者 | Wei, B.Y, Gan, J.H, Yang, C.-G. | 登録日 | 2021-12-29 | 公開日 | 2022-11-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7WID
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![BU of 7wid by Molmil](/molmil-images/mine/7wid) | Crystal structure of Staphylococcus aureus ClpP in complex with ZG180 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | 著者 | Wei, B.Y, Gan, J.H, Yang, C.-G. | 登録日 | 2022-01-03 | 公開日 | 2022-11-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7XBZ
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![BU of 7xbz by Molmil](/molmil-images/mine/7xbz) | Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | 著者 | Wei, B.Y, Gan, J.H, Yang, C.-G. | 登録日 | 2022-03-22 | 公開日 | 2022-11-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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2LCQ
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![BU of 2lcq by Molmil](/molmil-images/mine/2lcq) | Solution structure of the endonuclease Nob1 from P.horikoshii | 分子名称: | Putative toxin VapC6, ZINC ION | 著者 | Veith, T, Martin, R, Wurm, J.P, Weis, B, Duchardt-Ferner, E, Safferthal, C, Hennig, R, Mirus, O, Bohnsack, M.T, Woehnert, J, Schleiff, E. | 登録日 | 2011-05-05 | 公開日 | 2011-12-14 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural and functional analysis of the archaeal endonuclease Nob1. Nucleic Acids Res., 40, 2012
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5DXU
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![BU of 5dxu by Molmil](/molmil-images/mine/5dxu) | p110delta/p85alpha with GDC-0326 | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | 登録日 | 2015-09-23 | 公開日 | 2016-01-27 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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5DXH
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![BU of 5dxh by Molmil](/molmil-images/mine/5dxh) | p110alpha/p85alpha with compound 5 | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | 登録日 | 2015-09-23 | 公開日 | 2016-01-27 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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5DXT
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![BU of 5dxt by Molmil](/molmil-images/mine/5dxt) | p110alpha with GDC-0326 | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | 登録日 | 2015-09-23 | 公開日 | 2016-01-27 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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6MV8
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![BU of 6mv8 by Molmil](/molmil-images/mine/6mv8) | LDHA structure in complex with inhibitor 14 | 分子名称: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Eigenbrot, C.E, Ultsch, M, Wei, B. | 登録日 | 2018-10-24 | 公開日 | 2019-10-30 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published
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6MVA
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![BU of 6mva by Molmil](/molmil-images/mine/6mva) | LDHA structure in complex with inhibitor 14 | 分子名称: | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Eigenbrot, C.E, Ultsch, M, Wei, B. | 登録日 | 2018-10-24 | 公開日 | 2019-10-30 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published
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1PQ4
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![BU of 1pq4 by Molmil](/molmil-images/mine/1pq4) | Crystal structure of ZnuA | 分子名称: | ZINC ION, periplasmic binding protein component of an ABC type zinc uptake transporter | 著者 | Banerjee, S, Wei, B, Bhattacharyya-Pakrasi, M, Pakrasi, H.B, Smith, T.J. | 登録日 | 2003-06-17 | 公開日 | 2003-11-04 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural Determinants of Metal Specificity in the Zinc Transport Protein ZnuA from Synechocystis 6803. J.Mol.Biol., 333, 2003
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2OV3
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![BU of 2ov3 by Molmil](/molmil-images/mine/2ov3) | |
2OV1
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![BU of 2ov1 by Molmil](/molmil-images/mine/2ov1) | |