6S7U
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide | 分子名称: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | 著者 | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | 登録日 | 2019-07-06 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7S
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | 分子名称: | FORMIC ACID, Fumarate hydratase class II, ~{N}-[2-methoxy-5-(phenylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide | 著者 | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | 登録日 | 2019-07-05 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S88
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | 分子名称: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | 著者 | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | 登録日 | 2019-07-08 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S43
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | 分子名称: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | 著者 | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | 登録日 | 2019-06-26 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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6S7W
| Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide | 分子名称: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | 著者 | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | 登録日 | 2019-07-07 | 公開日 | 2019-09-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. J.Med.Chem., 62, 2019
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8Q71
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | 分子名称: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | 登録日 | 2023-08-15 | 公開日 | 2023-12-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.322 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability. J.Med.Chem., 66, 2023
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8SC8
| Structure of PI3KG in complex with MTX-531 | 分子名称: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | 著者 | Whitehead, C.E, Leopold, J. | 登録日 | 2023-04-05 | 公開日 | 2024-06-12 | 実験手法 | X-RAY DIFFRACTION (2.687 Å) | 主引用文献 | Structure of PI3KG in complex with MTX-531 To Be Published
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6M9K
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6MLX
| Crystal structure of T. pallidum Leucine Rich Repeat protein (TpLRR) | 分子名称: | Leucine-rich repeat protein TpLRR | 著者 | Ramaswamy, R, Loveless, B.C, Houston, S, Cameron, C.E, Boulanger, M.J. | 登録日 | 2018-09-28 | 公開日 | 2019-07-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural characterization of Treponema pallidum Tp0225 reveals an unexpected leucine-rich repeat architecture. Acta Crystallogr.,Sect.F, 75, 2019
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6N14
| Phosphoserine BlaC, Class A serine beta-lactamase from Mycobacterium tuberculosis | 分子名称: | Beta-lactamase, PHOSPHATE ION | 著者 | Moural, T.W, White, D.S, Choy, C.J, Kang, C, Berkman, C.E. | 登録日 | 2018-11-08 | 公開日 | 2019-08-28 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.52169466 Å) | 主引用文献 | Crystal Structure of Phosphoserine BlaC fromMycobacterium tuberculosisInactivated by Bis(Benzoyl) Phosphate. Int J Mol Sci, 20, 2019
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6MYY
| Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer, 3 Fabs bound, sharpened map | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 426c DS-SOSIP D3, ... | 著者 | Borst, A.J, Weidle, C.E, Gray, M.D, Frenz, B, Snijder, J, Joyce, M.G, Georgiev, I.S, Stewart-Jones, G.B.E, Kwong, P.D, McGuire, A.T, DiMaio, F, Stamatatos, L, Pancera, M, Veesler, D. | 登録日 | 2018-11-02 | 公開日 | 2018-11-14 | 最終更新日 | 2020-07-29 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer and a glycosylated HIV-1 gp120 core. Elife, 7, 2018
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6NJP
| Structure of the assembled ATPase EscN in complex with its central stalk EscO from the enteropathogenic E. coli (EPEC) type III secretion system | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, EscO, ... | 著者 | Majewski, D.D, Worrall, L.J, Hong, C, Atkinson, C.E, Vuckovic, M, Watanabe, N, Yu, Z, Strynadka, N.C.J. | 登録日 | 2019-01-03 | 公開日 | 2019-02-20 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (3.29 Å) | 主引用文献 | Cryo-EM structure of the homohexameric T3SS ATPase-central stalk complex reveals rotary ATPase-like asymmetry. Nat Commun, 10, 2019
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6NJO
| Structure of the assembled ATPase EscN from the enteropathogenic E. coli (EPEC) type III secretion system | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | 著者 | Majewski, D.D, Worrall, L.J, Hong, C, Atkinson, C.E, Vuckovic, M, Watanabe, N, Yu, Z, Strynadka, N.C.J. | 登録日 | 2019-01-03 | 公開日 | 2019-02-20 | 最終更新日 | 2024-03-20 | 実験手法 | ELECTRON MICROSCOPY (3.34 Å) | 主引用文献 | Cryo-EM structure of the homohexameric T3SS ATPase-central stalk complex reveals rotary ATPase-like asymmetry. Nat Commun, 10, 2019
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6MZJ
| Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer, 2 Fabs bound, sharpened map | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 426c DS-SOSIP D3, ... | 著者 | Borst, A.J, Weidle, C.E, Gray, M.D, Frenz, B, Snijder, J, Joyce, M.G, Georgiev, I.S, Stewart-Jones, G.B.E, Kwong, P.D, McGuire, A.T, DiMaio, F, Stamatatos, L, Pancera, M, Veesler, D. | 登録日 | 2018-11-05 | 公開日 | 2018-11-14 | 最終更新日 | 2020-07-29 | 実験手法 | ELECTRON MICROSCOPY (4.8 Å) | 主引用文献 | Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer and a glycosylated HIV-1 gp120 core. Elife, 7, 2018
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6EIX
| Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with a 2-aminopyridine inhibitor K02288 | 分子名称: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1 | 著者 | Williams, E.P, Canning, P, Sanvitale, C.E, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | 登録日 | 2017-09-19 | 公開日 | 2017-09-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Crystal structure of the kinase domain of the Q207E mutant of ACVR1 (ALK2) in complex with K02288 To be published
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1LWE
| CRYSTAL STRUCTURE OF M41L/T215Y MUTANT HIV-1 REVERSE TRANSCRIPTASE (RTMN) IN COMPLEX WITH NEVIRAPINE | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, PHOSPHATE ION | 著者 | Ren, J, Chamberlain, P.P, Nichols, C.E, Douglas, L, Stuart, D.I, Stammers, D.K. | 登録日 | 2002-05-31 | 公開日 | 2002-10-30 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | 主引用文献 | Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215. J.Virol., 76, 2002
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2R1H
| met-Trout IV hemoglobin at pH 6.3 | 分子名称: | 1,2-ETHANEDIOL, Hemoglobin subunit alpha-4, Hemoglobin subunit beta-4, ... | 著者 | Aranda IV, R, Worley, C.E, Richards, M.P, Phillips Jr, G.N. | 登録日 | 2007-08-22 | 公開日 | 2008-09-02 | 最終更新日 | 2013-01-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural analysis of fish versus mammalian hemoglobins: Effect of the heme pocket environment on autooxidation and hemin loss. Proteins, 75, 2008
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6ELC
| Crystal Structure of O-linked Glycosylated VSG3 | 分子名称: | Variant surface glycoprotein, alpha-D-glucopyranose, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Stebbins, C.E. | 登録日 | 2017-09-28 | 公開日 | 2018-07-11 | 最終更新日 | 2022-03-30 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | African trypanosomes evade immune clearance by O-glycosylation of the VSG surface coat. Nat Microbiol, 3, 2018
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6FA3
| Antibody derived (Abd-6) small molecule binding to KRAS. | 分子名称: | DIMETHYL SULFOXIDE, GTPase KRas, MAGNESIUM ION, ... | 著者 | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | 登録日 | 2017-12-15 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun, 9, 2018
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6FA2
| Antibody derived (Abd-5) small molecule binding to KRAS. | 分子名称: | 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide, GTPase KRas, MAGNESIUM ION, ... | 著者 | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | 登録日 | 2017-12-15 | 公開日 | 2018-09-05 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun, 9, 2018
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6FA4
| Antibody derived (Abd-7) small molecule binding to KRAS. | 分子名称: | 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine, GTPase KRas, MAGNESIUM ION, ... | 著者 | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | 登録日 | 2017-12-15 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun, 9, 2018
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6F76
| Antibody derived (Abd-8) small molecule binding to KRAS. | 分子名称: | 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline, GTPase KRas, MAGNESIUM ION, ... | 著者 | Bery, N, Cruz-Migoni, A, Quevedo, C.E, Phillips, S.V.E, Carr, S, Rabbitts, T.H. | 登録日 | 2017-12-07 | 公開日 | 2018-08-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions. Elife, 7, 2018
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6FA1
| Antibody derived (Abd-4) small molecule binding to KRAS. | 分子名称: | 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium, GTPase KRas, MAGNESIUM ION, ... | 著者 | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | 登録日 | 2017-12-15 | 公開日 | 2018-08-22 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. Nat Commun, 9, 2018
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1LW2
| CRYSTAL STRUCTURE OF T215Y MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 1051U91 | 分子名称: | 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE, HIV-1 REVERSE TRANSCRIPTASE, PHOSPHATE ION | 著者 | Ren, J, Chamberlain, P.P, Nichols, C.E, Douglas, L, Stuart, D.I, Stammers, D.K. | 登録日 | 2002-05-30 | 公開日 | 2002-10-30 | 最終更新日 | 2021-11-10 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215. J.Virol., 76, 2002
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8FDY
| Human GAR transformylase in complex with GAR substrate and AGF132 inhibitor | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid, Phosphoribosylglycinamide formyltransferase | 著者 | Wong-Roushar, J, Dann III, C.E. | 登録日 | 2022-12-05 | 公開日 | 2023-05-10 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Multitargeted 6-Substituted Thieno[2,3- d ]pyrimidines as Folate Receptor-Selective Anticancer Agents that Inhibit Cytosolic and Mitochondrial One-Carbon Metabolism. Acs Pharmacol Transl Sci, 6, 2023
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