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1TKX
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BU of 1tkx by Molmil
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745
分子名称: 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ...
著者Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K.
登録日2004-06-09
公開日2004-12-07
最終更新日2022-12-21
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.
J.Med.Chem., 47, 2004
7PWJ
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BU of 7pwj by Molmil
dUTPase from human in complex with Stl
分子名称: 1,2-ETHANEDIOL, Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial, ...
著者Sanz-Frasquet, C, Marina, A.
登録日2021-10-06
公開日2022-12-28
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.944 Å)
主引用文献The Bacteriophage-Phage-Inducible Chromosomal Island Arms Race Designs an Interkingdom Inhibitor of dUTPases.
Microbiol Spectr, 11, 2023
7PWX
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BU of 7pwx by Molmil
dUTPase from M. tuberculosis in complex with Stl
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ...
著者Marina, A, Sanz-Frasquet, C.
登録日2021-10-07
公開日2022-12-28
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献The Bacteriophage-Phage-Inducible Chromosomal Island Arms Race Designs an Interkingdom Inhibitor of dUTPases.
Microbiol Spectr, 11, 2023
6YHR
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BU of 6yhr by Molmil
Crystal structure of Werner syndrome helicase
分子名称: ADENOSINE-5'-DIPHOSPHATE, Werner syndrome ATP-dependent helicase, ZINC ION
著者Newman, J.A, Gavard, A.E, Savitsky, P, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-03-30
公開日2020-04-29
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure of the helicase core of Werner helicase, a key target in microsatellite instability cancers.
Life Sci Alliance, 4, 2021
8B01
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BU of 8b01 by Molmil
Cryo-EM structure of the Tripartite ATP-independent Periplasmic (TRAP) transporter SiaQM from Photobacterium profundum in a nanodisc
分子名称: DECANE, DOCOSANE, HEXANE, ...
著者Davies, J.S, North, R.A, Dobson, R.C.J.
登録日2022-09-06
公開日2023-03-15
実験手法ELECTRON MICROSCOPY (3.03 Å)
主引用文献Structure and mechanism of a tripartite ATP-independent periplasmic TRAP transporter.
Nat Commun, 14, 2023
6YKG
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BU of 6ykg by Molmil
Structure-based exploration of selectivity for ATM inhibitors in Huntingtons disease
分子名称: 4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one, Phosphatidylinositol 3-kinase catalytic subunit type 3
著者Van de Poel, A, Leonard, P.M, Lamers, M.B.A.C.
登録日2020-04-06
公開日2021-04-14
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.12 Å)
主引用文献Structure-Based Exploration of Selectivity for ATM Inhibitors in Huntington's Disease.
J.Med.Chem., 64, 2021
8AFI
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BU of 8afi by Molmil
GABARAP in complex with LIR motif of HsATG3
分子名称: ACETATE ION, GLYCEROL, Gamma-aminobutyric acid receptor-associated protein, ...
著者Farnung, J, Benoit, R.M, Corn, J.E, Bode, J.W.
登録日2022-07-18
公開日2023-05-10
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Semisynthetic LC3 Probes for Autophagy Pathways Reveal a Noncanonical LC3 Interacting Region Motif Crucial for the Enzymatic Activity of Human ATG3.
Acs Cent.Sci., 9, 2023
8AW0
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BU of 8aw0 by Molmil
Crystal structure of PksD, the trans-acting acyl hydrolase domain from the bacillaene trans-AT PKS (native)
分子名称: Polyketide biosynthesis acyltransferase homolog PksD, ZINC ION
著者Fage, C.D, Challis, G.L, Lewandowski, J, Jenner, M.
登録日2022-08-28
公開日2023-08-09
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural basis for acyl hydrolysis in trans-AT polyketide synthases
To Be Published
8AVZ
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BU of 8avz by Molmil
Crystal structure of PksD, the trans-acting acyl hydrolase domain from the bacillaene trans-AT PKS (SeMet derivative)
分子名称: Polyketide biosynthesis acyltransferase homolog PksD, ZINC ION
著者Fage, C.D, Challis, G.L, Lewandowski, J, Jenner, M.
登録日2022-08-28
公開日2023-08-09
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Structural basis for acyl hydrolysis in trans-AT polyketide synthases
To Be Published
5U3O
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BU of 5u3o by Molmil
Crystal Structure of DH511.2_K3 Fab in Complex with HIV-1 gp41 MPER Peptide
分子名称: DH511.2_K3 Fab Heavy Chain, DH511.2_K3 Fab Light Chain, gp41 MPER peptide
著者Ofek, G, Wu, L, Lougheed, C.S, Williams, L.D, Nicely, N.I, Haynes, B.F.
登録日2016-12-02
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.761 Å)
主引用文献Potent and broad HIV-neutralizing antibodies in memory B cells and plasma.
Sci Immunol, 2, 2017
5U3K
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BU of 5u3k by Molmil
Crystal Structure of DH511.2 Fab in Complex with HIV-1 gp41 MPER 662-683 Peptide
分子名称: CALCIUM ION, CHLORIDE ION, DH511.2 Fab Heavy Chain, ...
著者Ofek, G, Wu, L, Lougheed, C.S, Williams, L.D, Nicely, N.I, Haynes, B.F.
登録日2016-12-02
公開日2017-02-15
最終更新日2019-12-11
実験手法X-RAY DIFFRACTION (2.637 Å)
主引用文献Potent and broad HIV-neutralizing antibodies in memory B cells and plasma.
Sci Immunol, 2, 2017
5U3N
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BU of 5u3n by Molmil
Crystal Structure of DH511.12P Fab in Complex with HIV-1 gp41 MPER Peptide
分子名称: DH511.12P Fab Heavy Chain, DH511.12P Fab Light Chain, gp41 MPER peptide
著者Ofek, G, Wu, L, Lougheed, C.S, Williams, L.D, Nicely, N.I, Haynes, B.F.
登録日2016-12-02
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Potent and broad HIV-neutralizing antibodies in memory B cells and plasma.
Sci Immunol, 2, 2017
5U3M
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BU of 5u3m by Molmil
Crystal Structure of DH511.11P Fab in Complex with HIV-1 gp41 MPER Peptide
分子名称: DH511.11P Fab Heavy Chain, DH511.11P Fab Light Chain, gp41 MPER peptide
著者Ofek, G, Wu, L, Lougheed, C.S, Williams, L.D, Nicely, N.I, Haynes, B.F.
登録日2016-12-02
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.418 Å)
主引用文献Potent and broad HIV-neutralizing antibodies in memory B cells and plasma.
Sci Immunol, 2, 2017
4X6M
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BU of 4x6m by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6N
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BU of 4x6n by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6O
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BU of 4x6o by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6P
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BU of 4x6p by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
著者Sheriff, S.
登録日2014-12-08
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
8DCY
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BU of 8dcy by Molmil
CCHFV GP38 Hoti/Kosovo bound with 13G8 Fab
分子名称: 13G8 Heavy Chain, 13G8 Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Durie, I.A, Bergeron, E, Pegan, S.D, McGuire, J.
登録日2022-06-17
公開日2022-12-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.62 Å)
主引用文献Structural characterization of protective non-neutralizing antibodies targeting Crimean-Congo hemorrhagic fever virus.
Nat Commun, 13, 2022
4W68
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BU of 4w68 by Molmil
Cytoplasmically Produced Homodimeric Single Domain Antibody (sdAb) C22A/C99V variant against Staphylococcal enterotoxin B (SEB)
分子名称: SULFATE ION, Single domain antibody
著者George, J, Legler, P.M.
登録日2014-08-20
公開日2014-11-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural and mutational analysis of a monomeric and dimeric form of a single domain antibody with implications for protein misfolding.
Proteins, 82, 2014
5MW6
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BU of 5mw6 by Molmil
Crystal structure of the BCL6 BTB-domain with compound 1
分子名称: 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein
著者Davies, D.R, Kessler, D.
登録日2017-01-18
公開日2017-10-04
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
5MWD
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BU of 5mwd by Molmil
Crystal structure of the BCL6 BTB-domain with compound 2
分子名称: 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein
著者Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A.
登録日2017-01-18
公開日2017-10-04
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
5MQG
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BU of 5mqg by Molmil
Crystal structure of CREBBP bromodomain complexed with CBP015
分子名称: 1-(4-azanyl-3-methoxy-phenyl)ethanone, CREB-binding protein
著者Zhu, J, Spiliotopoulos, D, Caflisch, A.
登録日2016-12-20
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.
Bioorg. Med. Chem. Lett., 27, 2017
4UTP
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BU of 4utp by Molmil
Crystal structure of pneumococcal surface antigen PsaA in the Cd- bound, closed state
分子名称: CADMIUM ION, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN
著者Luo, Z, Counago, R.M, Maher, M, Kobe, B.
登録日2014-07-22
公開日2014-08-13
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Dysregulation of transition metal ion homeostasis is the molecular basis for cadmium toxicity in Streptococcus pneumoniae.
Nat Commun, 6, 2015
4UTO
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BU of 4uto by Molmil
Crystal structure of pneumococcal surface antigen PsaA D280N in the Cd-bound, open state
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CADMIUM ION, MANGANESE ABC TRANSPORTER SUBSTRATE-BINDING LIPOPROTEIN
著者Luo, Z, Counago, R.M, Maher, M, Kobe, B.
登録日2014-07-22
公開日2015-03-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Dysregulation of transition metal ion homeostasis is the molecular basis for cadmium toxicity in Streptococcus pneumoniae.
Nat Commun, 6, 2015
5MPZ
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BU of 5mpz by Molmil
Crystal structure of CREBBP bromodomain complexed with CBP007
分子名称: CREB-binding protein, methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
著者Zhu, J, Spiliotopoulos, D, Caflisch, A.
登録日2016-12-19
公開日2017-05-10
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain.
Bioorg. Med. Chem. Lett., 27, 2017

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