6RGK
 
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | 分子名称: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2019-04-16 | | 公開日 | 2019-07-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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5LWR
 | | Endothiapepsin in complex with a derivative of fragment 177 | | 分子名称: | 1,2-ETHANEDIOL, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, ACETATE ION, ... | | 著者 | Ehrmann, F.R, Schiebel, J, Heine, A, Klebe, G. | | 登録日 | 2016-09-19 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | | 主引用文献 | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6OXT
 | | HIV-1 Protease NL4-3 WT in Complex with LR-84 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2019-05-14 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.861 Å) | | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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8CBH
 | | SHP2 in complex with a novel allosteric inhibitor | | 分子名称: | Tyrosine-protein phosphatase non-receptor type 11, [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine | | 著者 | di Fabio, R, Petrocchi, A. | | 登録日 | 2023-01-25 | | 公開日 | 2023-04-26 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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6OY0
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-21 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2019-05-14 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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5LLC
 | | Crystal structure of human carbonic anhydrase isozyme II with 3-(Methylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide | | 分子名称: | 1,2-ETHANEDIOL, 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Manakova, E, Smirnov, A, Grazulis, S. | | 登録日 | 2016-07-27 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
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6OMX
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8TB1
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5LOH
 | | Kinase domain of human Greatwall | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, STAUROSPORINE, ... | | 著者 | Rajasekaran, M.B, Pearl, L.H, Oliver, A.W. | | 登録日 | 2016-08-09 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | A first generation inhibitor of human Greatwall kinase, enabled by structural and functional characterisation of a minimal kinase domain construct.
Oncotarget, 7, 2016
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6OPS
 | | HIV-1 Protease NL4-3 WT in complex with darunavir | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2019-04-25 | | 公開日 | 2019-09-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPW
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, V82F, I84V Mutant in complex with darunavir | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3, SULFATE ION | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2019-04-25 | | 公開日 | 2019-09-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OQT
 | | E. coli ATP synthase State 1c | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | 著者 | Stewart, A.G, Sobti, M, Walshe, J.L. | | 登録日 | 2019-04-29 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Cryo-EM structures provide insight into how E. coli F1FoATP synthase accommodates symmetry mismatch.
Nat Commun, 11, 2020
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5LQS
 | | Structure of quinolinate synthase Y21F mutant in complex with substrate-derived quinolinate | | 分子名称: | CHLORIDE ION, IRON/SULFUR CLUSTER, QUINOLINIC ACID, ... | | 著者 | Volbeda, A, Fontecilla-Camps, J.C. | | 登録日 | 2016-08-17 | | 公開日 | 2016-08-31 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal Structures of Quinolinate Synthase in Complex with a Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product.
J.Am.Chem.Soc., 138, 2016
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7RUJ
 | | E. coli cysteine desulfurase SufS N99A | | 分子名称: | CHLORIDE ION, Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Dunkle, J.A, Gogar, R, Frantom, P.A. | | 登録日 | 2021-08-17 | | 公開日 | 2023-01-25 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The beta-latch structural element of the SufS cysteine desulfurase mediates active site accessibility and SufE transpersulfurase positioning.
J.Biol.Chem., 299, 2023
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4XWO
 | | Structure of Get3 bound to the transmembrane domain of Sec22 | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATPase GET3, ... | | 著者 | Mateja, A, Paduch, M, Chang, H.-Y, Szydlowska, A, Kossiakoff, A.A, Hegde, R.S, Keenan, R.J. | | 登録日 | 2015-01-29 | | 公開日 | 2015-03-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Protein targeting. Structure of the Get3 targeting factor in complex with its membrane protein cargo.
Science, 347, 2015
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7PK1
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7RW3
 | | E. coli cysteine desulfurase SufS N99D | | 分子名称: | Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Dunkle, J.A, Gogar, R, Frantom, P.A. | | 登録日 | 2021-08-19 | | 公開日 | 2023-01-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The beta-latch structural element of the SufS cysteine desulfurase mediates active site accessibility and SufE transpersulfurase positioning.
J.Biol.Chem., 299, 2023
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6AWB
 | | Structure of 30S ribosomal subunit and RNA polymerase complex in non-rotated state | | 分子名称: | 16S rRNA, 30S ribosomal protein S1, 30S ribosomal protein S10, ... | | 著者 | Demo, G, Rasouly, A, Vasilyev, N, Loveland, A.B, Diaz-Avalos, R, Grigorieff, N, Nudler, E, Korostelev, A.A. | | 登録日 | 2017-09-05 | | 公開日 | 2017-10-18 | | 最終更新日 | 2024-03-13 | | 実験手法 | ELECTRON MICROSCOPY (6.7 Å) | | 主引用文献 | Structure of RNA polymerase bound to ribosomal 30S subunit.
Elife, 6, 2017
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6OXX
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-18 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | 著者 | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2019-05-14 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.962 Å) | | 主引用文献 | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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5LVL
 | | Human PDK1 Kinase Domain in Complex with Compound PS653 Bound to the ATP-Binding Site | | 分子名称: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, 3-phosphoinositide-dependent protein kinase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | | 登録日 | 2016-09-14 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase.
Cell Chem Biol, 23, 2016
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7NPM
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6YIE
 | | Structure of a Borealin-INCENP-Survivin complex | | 分子名称: | Baculoviral IAP repeat-containing protein 5, Borealin, Inner centromere protein, ... | | 著者 | Serena, M, Elliott, P.R, Barr, F.A. | | 登録日 | 2020-04-01 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.49 Å) | | 主引用文献 | Molecular basis of MKLP2-dependent Aurora B transport from chromatin to the anaphase central spindle.
J.Cell Biol., 219, 2020
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8T2D
 | | Ubiquitin variant i53:Mutant T12Y.T14E.L67R with 53BP1 Tudor domain | | 分子名称: | Tumor protein p53 binding protein 1, Ubiquitin variant i53 | | 著者 | Partridge, J.R, Holden, J.K, Wibowo, A.S, Mulichak, A. | | 登録日 | 2023-06-05 | | 公開日 | 2024-03-27 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.751 Å) | | 主引用文献 | Functional screening in human HSPCs identifies optimized protein-based enhancers of Homology Directed Repair.
Nat Commun, 15, 2024
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6UPQ
 | | Crystal Structure of GTPase Domain of Human Septin 2 / Septin 11 Heterocomplex | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Leonardo, D.A, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | | 登録日 | 2019-10-18 | | 公開日 | 2020-09-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Molecular Recognition at Septin Interfaces: The Switches Hold the Key.
J.Mol.Biol., 432, 2020
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7B3J
 | | Dynamic complex between all-D-enantiomeric peptide D3 with wild-type amyloid precursor protein 672-726 fragment (amyloid beta 1-55) | | 分子名称: | D3 all D-enantimeric peptide, Isoform L-APP677 of Amyloid-beta precursor protein | | 著者 | Bocharov, E.V, Volynsky, P.E, Okhrimenko, I.S, Urban, A.S. | | 登録日 | 2020-12-01 | | 公開日 | 2021-01-13 | | 最終更新日 | 2021-12-08 | | 実験手法 | SOLUTION NMR | | 主引用文献 | All - d - Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-beta Precursors.
J.Med.Chem., 64, 2021
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