6QZ9
 
 | | The cryo-EM structure of the collar complex and tail axis in bacteriophage phi29 | | 分子名称: | Portal protein, Pre-neck appendage protein, Proximal tail tube connector protein | | 著者 | Xu, J, Wang, D, Gui, M, Xiang, Y. | | 登録日 | 2019-03-11 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural assembly of the tailed bacteriophage φ29.
Nat Commun, 10, 2019
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6MQG
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8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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5NX4
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8VJ4
 | | X-ray Counterpart to the Neutron Structure of Peroxide-Soaked Trp161Phe MnSOD | | 分子名称: | HYDROGEN PEROXIDE, MANGANESE (II) ION, Superoxide dismutase [Mn], ... | | 著者 | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | | 登録日 | 2024-01-05 | | 公開日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.
Biorxiv, 2024
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8DX2
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites | | 分子名称: | 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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4ZJC
 | | Structures of the human OX1 orexin receptor bound to selective and dual antagonists | | 分子名称: | OLEIC ACID, [5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone, human OX1R fusion protein to P.abysii glycogen synthase | | 著者 | Yin, J, Brautigam, C.A, Shao, Z, Clark, L, Harrell, C.M, Gotter, A.L, Coleman, P.J, Renger, J.J, Rosenbaum, D.M. | | 登録日 | 2015-04-29 | | 公開日 | 2016-03-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.832 Å) | | 主引用文献 | Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.
Nat.Struct.Mol.Biol., 23, 2016
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8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | 分子名称: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8VJ0
 | | Neutron Structure of Oxidized Trp161Phe MnSOD | | 分子名称: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | | 著者 | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | | 登録日 | 2024-01-05 | | 公開日 | 2024-07-31 | | 実験手法 | NEUTRON DIFFRACTION (2.3 Å) | | 主引用文献 | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.
Biorxiv, 2024
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6D3Q
 | | Crystal structure of Escherichia coli enolase complexed with a natural inhibitor SF2312. | | 分子名称: | Enolase, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Erlandsen, H, Krucinska, J, Hazeen, A, Wright, D. | | 登録日 | 2018-04-16 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Functional and structural basis of E. coli enolase inhibition by SF2312: a mimic of the carbanion intermediate.
Sci Rep, 9, 2019
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8DXE
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | 分子名称: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | 登録日 | 2022-08-02 | | 公開日 | 2023-05-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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4ZLZ
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8VM8
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6X3R
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-21 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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8VJ8
 | | X-ray Counterpart to Neutron Structure of Reduced Trp161Phe MnSOD | | 分子名称: | MANGANESE (II) ION, PHOSPHATE ION, POTASSIUM ION, ... | | 著者 | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | | 登録日 | 2024-01-05 | | 公開日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.
Biorxiv, 2024
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8AVY
 | | The ABCB1 L335C mutant (mABCB1) in the Apo state | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Parey, K, Januliene, D, Gewering, T, Moeller, A. | | 登録日 | 2022-08-27 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Tracing the substrate translocation mechanism in P-glycoprotein.
Elife, 12, 2024
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5NX7
 | | Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate | | 分子名称: | (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate, 2-ethyl-2-(hydroxymethyl)propane-1,3-diol, ... | | 著者 | Karuppiah, V, Leys, D, Scrutton, N.S. | | 登録日 | 2017-05-09 | | 公開日 | 2017-09-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Structural Basis of Catalysis in the Bacterial Monoterpene Synthases Linalool Synthase and 1,8-Cineole Synthase.
ACS Catal, 7, 2017
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5G5V
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 | | 分子名称: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-06 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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6X4P
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | | 分子名称: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6H8Q
 | | Structural basis for Scc3-dependent cohesin recruitment to chromatin | | 分子名称: | Cohesin subunit SCC3, DNA (5'-D(P*CP*TP*TP*TP*CP*GP*TP*TP*TP*CP*CP*TP*TP*GP*AP*AP*AP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*TP*TP*CP*AP*AP*GP*GP*AP*AP*AP*CP*GP*AP*AP*AP*G)-3'), ... | | 著者 | Li, Y, Muir, K, Panne, D. | | 登録日 | 2018-08-03 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.631 Å) | | 主引用文献 | Structural basis for Scc3-dependent cohesin recruitment to chromatin.
Elife, 7, 2018
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6OE2
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4RQS
 | | Crystal structure of fully glycosylated HIV-1 gp120 core bound to CD4 and 17b Fab | | 分子名称: | 17b Fab Heavy Chain, 17b Fab Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Kong, L, Wilson, I.A, Kwong, P.D. | | 登録日 | 2014-11-05 | | 公開日 | 2014-12-31 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (4.493 Å) | | 主引用文献 | Crystal structure of a fully glycosylated HIV-1 gp120 core reveals a stabilizing role for the glycan at Asn262.
Proteins, 83, 2015
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8VHY
 | | Neutron Structure of Reduced Trp161Phe MnSOD | | 分子名称: | MANGANESE (II) ION, Superoxide dismutase [Mn], mitochondrial | | 著者 | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Coates, L, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | | 登録日 | 2024-01-02 | | 公開日 | 2024-07-31 | | 実験手法 | NEUTRON DIFFRACTION (2.3 Å) | | 主引用文献 | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.
Biorxiv, 2024
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8VHW
 | | Neutron Structure of Peroxide-Soaked Trp161Phe MnSOD | | 分子名称: | HYDROGEN PEROXIDE, MANGANESE (II) ION, Superoxide dismutase [Mn], ... | | 著者 | Azadmanesh, J, Slobodnik, K, Struble, L.R, Lutz, W.E, Coates, L, Weiss, K.L, Myles, D.A.A, Kroll, T, Borgstahl, G.E.O. | | 登録日 | 2024-01-02 | | 公開日 | 2024-07-31 | | 実験手法 | NEUTRON DIFFRACTION (2.3 Å) | | 主引用文献 | Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition.
Biorxiv, 2024
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