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8RLU
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BU of 8rlu by Molmil
TCR in complex with HLA-E*01:03 bound to HBV envelope 371-379 S3N peptide
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, alpha chain E, ...
著者Pengelly, R.J, Godinho, L.F.
登録日2024-01-03
公開日2024-10-16
最終更新日2025-02-12
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Viral sequence determines HLA-E-restricted T cell recognition of hepatitis B surface antigen.
Nat Commun, 15, 2024
4PR4
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BU of 4pr4 by Molmil
Human Aldose Reductase complexed with Schl7802 at 1.06 A
分子名称: 3-(3'-nitrobiphenyl-3-yl)propanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-05
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
To be Published
6BU7
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BU of 6bu7 by Molmil
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD130 1-[2-(Piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
分子名称: 1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Bryson, S, De Gasparo, R, Krauth-Siegel, R.L, Diederich, F, Pai, E.F.
登録日2017-12-08
公開日2018-06-06
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Biological Evaluation and X-ray Co-crystal Structures of Cyclohexylpyrrolidine Ligands for Trypanothione Reductase, an Enzyme from the Redox Metabolism of Trypanosoma.
ChemMedChem, 13, 2018
8RLT
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BU of 8rlt by Molmil
TCR in complex with HLA-E*01:03 bound to HBV envelope 371-379 index peptide
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, alpha chain E, ...
著者Pengelly, R.J, Godinho, L.F.
登録日2024-01-03
公開日2024-10-16
最終更新日2025-02-12
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Viral sequence determines HLA-E-restricted T cell recognition of hepatitis B surface antigen.
Nat Commun, 15, 2024
4PSW
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BU of 4psw by Molmil
Crystal structure of histone acetyltransferase complex
分子名称: COENZYME A, Histone H4 type VIII, Histone acetyltransferase type B catalytic subunit, ...
著者Yang, M, Li, Y.
登録日2014-03-08
公開日2014-07-09
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Hat2p recognizes the histone H3 tail to specify the acetylation of the newly synthesized H3/H4 heterodimer by the Hat1p/Hat2p complex
Genes Dev., 28, 2014
4PLN
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BU of 4pln by Molmil
Crystal Structure of Chicken Netrin-1 (LN-LE3) complexed with mouse Neogenin (FN4-5)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neogenin, ...
著者Xu, K, Nikolov, D.B.
登録日2014-05-18
公開日2014-06-18
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Neural migration. Structures of netrin-1 bound to two receptors provide insight into its axon guidance mechanism.
Science, 344, 2014
4YXU
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BU of 4yxu by Molmil
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4).
分子名称: 4-propylbenzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2015-03-23
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Kinetic and Structural Insights into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase by Computational and Experimental Studies.
J.Med.Chem., 59, 2016
4PUW
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BU of 4puw by Molmil
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A
分子名称: Aldose reductase, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Rechlin, C, Heine, A, Klebe, G.
登録日2014-03-14
公開日2015-04-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation
To be Published
7P5X
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BU of 7p5x by Molmil
Mycobacterial RNAP with transcriptional activator PafBC
分子名称: DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ...
著者Mueller, A.U, Kummer, E, Schilling, C.M, Ban, N, Weber-Ban, E.
登録日2021-07-15
公開日2021-12-22
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Transcriptional control of mycobacterial DNA damage response by sigma adaptation.
Sci Adv, 7, 2021
6C0G
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BU of 6c0g by Molmil
Lysinoalanine synthase, DurN, from duramycin biosynthesis
分子名称: Lysinoalanine synthase, POTASSIUM ION
著者Cogan, D.P, Nair, S.K.
登録日2017-12-31
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.145 Å)
主引用文献Substrate-assisted enzymatic formation of lysinoalanine in duramycin.
Nat. Chem. Biol., 14, 2018
4Z1N
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BU of 4z1n by Molmil
Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV)
分子名称: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Pospisilova, K, Rezacova, P, Pachl, P.
登録日2015-03-27
公開日2015-08-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms.
Eur.J.Med.Chem., 102, 2015
8RLV
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BU of 8rlv by Molmil
TCR in complex with HLA-E*01:03 bound to HBV envelope 371-379 L6I peptide
分子名称: Beta-2-microglobulin, HLA class I histocompatibility antigen, alpha chain E, ...
著者Pengelly, R.J, Godinho, L.F.
登録日2024-01-03
公開日2024-10-16
最終更新日2025-02-12
実験手法X-RAY DIFFRACTION (2.609 Å)
主引用文献Viral sequence determines HLA-E-restricted T cell recognition of hepatitis B surface antigen.
Nat Commun, 15, 2024
4HKP
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BU of 4hkp by Molmil
Crystal structure of human orotidine 5'-monophosphate decarboxylase complexed with CMP-N3-oxide
分子名称: 5-hydroxycytidine 5'-(dihydrogen phosphate), GLYCEROL, N-hydroxycytidine 5'-(dihydrogen phosphate), ...
著者To, T.K, Kotra, L.P, Pai, E.F.
登録日2012-10-15
公開日2012-11-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist.
J.Med.Chem., 55, 2012
6WPH
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BU of 6wph by Molmil
Structure of HIV-1 Reverse Transcriptase (RT) in complex with dsDNA and (-)-FTC
分子名称: 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, DNA Primer 21-mer, DNA template 27-mer, ...
著者Bertoletti, N, Anderson, K.S.
登録日2020-04-27
公開日2020-11-04
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献Post-Catalytic Complexes with Emtricitabine or Stavudine and HIV-1 Reverse Transcriptase Reveal New Mechanistic Insights for Nucleotide Incorporation and Drug Resistance.
Molecules, 25, 2020
4PJJ
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BU of 4pjj by Molmil
MYOSIN VI (MD-INSERT2-CAM, DELTA-INSERT1) post-rigor state - long soaking with PO4
分子名称: ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Calmodulin, ...
著者Isabet, T, Benisty, H, Llinas, P, Sweeney, H.L, Houdusse, A.
登録日2014-05-12
公開日2015-04-29
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献How actin initiates the motor activity of Myosin.
Dev.Cell, 33, 2015
6C3L
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BU of 6c3l by Molmil
Crystal structure of BCL6 BTB domain with compound 15f
分子名称: B-cell lymphoma 6 protein, N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
著者Linhares, B, Cheng, H, Cierpicki, T, Xue, F.
登録日2018-01-10
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.46092153 Å)
主引用文献Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
J.Med.Chem., 61, 2018
8IIY
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BU of 8iiy by Molmil
Crystal structure of MBP fused GAS41 YEATS domain in complex with H3K14ac peptide
分子名称: GLYCEROL, Histone H3.1, Maltodextrin-binding protein,YEATS domain-containing protein 4, ...
著者Kikuchi, M, Umehara, T.
登録日2023-02-24
公開日2023-11-01
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献GAS41 promotes H2A.Z deposition through recognition of the N terminus of histone H3 by the YEATS domain.
Proc.Natl.Acad.Sci.USA, 120, 2023
6C42
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BU of 6c42 by Molmil
Estrogen Receptor Alpha Ligand Binding Domain in Complex with OP1156
分子名称: (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol, Estrogen receptor
著者Fanning, S.W, Hodges-Gallager, L, Myles, D.C, Sun, R, Fowler, C.E, Green, B.D, Harmon, C.L, Greene, G.L, Kushner, P.J.
登録日2018-01-11
公開日2018-02-14
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.997 Å)
主引用文献Specific stereochemistry of OP-1074 disrupts estrogen receptor alpha helix 12 and confers pure antiestrogenic activity.
Nat Commun, 9, 2018
4Z3B
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BU of 4z3b by Molmil
Crystal structure of MnCO/apo-R52CFr
分子名称: CADMIUM ION, Ferritin light chain, GLYCEROL, ...
著者Fujita, K, Tanaka, Y, Abe, S, Ueno, T.
登録日2015-03-31
公開日2015-10-21
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献A Photoactive Carbon-Monoxide-Releasing Protein Cage for Dose-Regulated Delivery in Living Cells
Angew.Chem.Int.Ed.Engl., 55, 2016
7VF4
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BU of 7vf4 by Molmil
Crystal structure of Vps75 from Candida albicans
分子名称: CHLORIDE ION, SODIUM ION, Vps75
著者Wang, W, Chen, X, Yang, Z, Chen, X, Li, C, Wang, M.
登録日2021-09-10
公開日2021-10-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Crystal structure of histone chaperone Vps75 from Candida albicans.
Biochem.Biophys.Res.Commun., 578, 2021
8IIZ
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BU of 8iiz by Molmil
Crystal structure of MBP fused GAS41 YEATS domain in complex with H3K27ac peptide
分子名称: GLYCEROL, Histone H3.1, Maltodextrin-binding protein,YEATS domain-containing protein 4, ...
著者Kikuchi, M, Umehara, T.
登録日2023-02-24
公開日2023-11-01
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献GAS41 promotes H2A.Z deposition through recognition of the N terminus of histone H3 by the YEATS domain.
Proc.Natl.Acad.Sci.USA, 120, 2023
4PQ7
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BU of 4pq7 by Molmil
The crystal structure of the human carbonic anhydrase ii in complex with a sulfamide inhibitor
分子名称: 1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene, Carbonic anhydrase 2, GLYCEROL, ...
著者Alterio, V, De Simone, G.
登録日2014-02-28
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Biomed Res Int, 2014, 2014
6CTM
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BU of 6ctm by Molmil
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCL(R-isomer), beta, gamma dTTP analogue
分子名称: 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*AP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ...
著者Batra, V.K, Wilson, S.H.
登録日2018-03-23
公開日2018-06-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Mapping Functional Substrate-Enzyme Interactions in the pol beta Active Site through Chemical Biology: Structural Responses to Acidity Modification of Incoming dNTPs.
Biochemistry, 57, 2018
7RQZ
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BU of 7rqz by Molmil
Cryo-EM structure of the full-length TRPV1 with RTx at 48 degrees Celsius, in an open state, class alpha
分子名称: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Transient receptor potential cation channel subfamily V member 1, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate, ...
著者Kwon, D.H, Suo, Y, Lee, S.-Y.
登録日2021-08-08
公開日2022-06-01
最終更新日2024-11-13
実験手法ELECTRON MICROSCOPY (3.32 Å)
主引用文献Vanilloid-dependent TRPV1 opening trajectory from cryoEM ensemble analysis.
Nat Commun, 13, 2022
6CUD
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BU of 6cud by Molmil
Structure of the human TRPC3 in a lipid-occupied, closed state
分子名称: (2R)-3-hydroxypropane-1,2-diyl dihexanoate, (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Lu, W, Du, J, Fan, C, Choi, W.
登録日2018-03-25
公開日2018-05-16
最終更新日2024-10-30
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Structure of the human lipid-gated cation channel TRPC3.
Elife, 7, 2018

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件を2025-07-09に公開中

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