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7R86
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BU of 7r86 by Molmil
Structure of mouse BAI1 (ADGRB1) in complex with mouse Nogo receptor (RTN4R)
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINOBENZOIC ACID, ...
著者Miao, Y, Jude, K.M, Garcia, K.C.
登録日2021-06-26
公開日2021-11-10
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development.
Cell, 184, 2021
7NNV
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BU of 7nnv by Molmil
Crystal structure of Mycobacterium tuberculosis ArgF in complex with carbamoyl phosphate.
分子名称: 1,2-ETHANEDIOL, Ornithine carbamoyltransferase, PHOSPHATE ION, ...
著者Mendes, V, Gupta, P, Burgess, A, Sebastian-Perez, V, Cattermole, E, Meghir, C, Blundell, T.L.
登録日2021-02-25
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Comput Struct Biotechnol J, 19, 2021
8Q17
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BU of 8q17 by Molmil
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
分子名称: (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ...
著者Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B.
登録日2023-07-30
公開日2023-11-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
6WII
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BU of 6wii by Molmil
Crystal structure of the K. pneumoniae LpxH/JH-LPH-41 complex
分子名称: 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Cochrane, C.S, Cho, J, Fenton, B.A, Zhou, P.
登録日2020-04-09
公開日2020-07-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Synthesis and evaluation of sulfonyl piperazine LpxH inhibitors.
Bioorg.Chem., 102, 2020
7NQ1
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BU of 7nq1 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-((S)-hydroxy(phenyl)methyl)-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-[(~{S})-oxidanyl(phenyl)methyl]pyridine-2,4-dicarboxamide
著者Chung, C.
登録日2021-02-28
公開日2021-07-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 64, 2021
7NPY
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BU of 7npy by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide
著者Chung, C.
登録日2021-02-28
公開日2021-07-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.601 Å)
主引用文献Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 64, 2021
7QF0
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BU of 7qf0 by Molmil
Crystal structure of the SARS-CoV-2 RBD in complex with the human antibody CV2.2325
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, CV2.2325 heavy chain, ...
著者Fernandez, I, Pederzoli, R, Rey, F.A.
登録日2021-12-03
公開日2022-05-18
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Potent human broadly SARS-CoV-2-neutralizing IgA and IgG antibodies effective against Omicron BA.1 and BA.2.
J.Exp.Med., 219, 2022
6H5R
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BU of 6h5r by Molmil
Structure of the complex of a human telomeric DNA with bis(1-butyl-3-methyl-imidazole-2-ylidene) gold(I)
分子名称: Human Telomeric DNA, POTASSIUM ION, STRONTIUM ION, ...
著者Bazzicalupi, C, Gratteri, P, Papi, F.
登録日2018-07-25
公開日2019-01-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interaction of a gold(i) dicarbene anticancer drug with human telomeric DNA G-quadruplex: solution and computationally aided X-ray diffraction analysis.
Dalton Trans, 47, 2018
6Y8M
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BU of 6y8m by Molmil
Fragment bikinin bound to Interleukin 1 beta
分子名称: 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid, Interleukin-1 beta, SULFATE ION
著者De Nicola, G.F, Nichols, C.E.
登録日2020-03-05
公開日2020-03-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment bikinin bound to Interleukin 1 beta
To Be Published
8QLQ
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BU of 8qlq by Molmil
Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310
分子名称: 1,2-ETHANEDIOL, Serine/threonine-protein kinase 24, macrocyclic inhibitor
著者Balourdas, D.I, Amrhein, J.A, Hanke, T, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC)
登録日2023-09-20
公開日2023-11-08
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Synthesis of Pyrazole-Based Macrocycles Leads to a Highly Selective Inhibitor for MST3.
J.Med.Chem., 67, 2024
8ZKU
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BU of 8zku by Molmil
Structure of Polycystin-1/Polycystin-2 complex with GOF mutations
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Polycystin-1, Polycystin-2
著者Chen, M.Y, Su, Q, Shi, Y.G.
登録日2024-05-17
公開日2025-05-21
最終更新日2025-07-23
実験手法ELECTRON MICROSCOPY (3.34 Å)
主引用文献Structure of Polycystin-1/Polycystin-2 complex with GOF mutations
To Be Published
6XXK
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BU of 6xxk by Molmil
Crystal Structure of Human Deoxyhypusine Synthase in complex with spermidine
分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, ACETATE ION, ...
著者Wator, E, Wilk, P, Grudnik, P.
登録日2020-01-27
公開日2020-04-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Half Way to Hypusine-Structural Basis for Substrate Recognition by Human Deoxyhypusine Synthase.
Biomolecules, 10, 2020
8ZKS
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BU of 8zks by Molmil
Structure of Polycystin-1/Polycystin-2 complex with GOF mutation
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Polycystin-1, ...
著者Chen, M.Y, Su, Q, Shi, Y.G.
登録日2024-05-17
公開日2025-05-21
最終更新日2025-07-16
実験手法ELECTRON MICROSCOPY (3.21 Å)
主引用文献Structure of Polycystin-1/Polycystin-2 complex with GOF mutation
To Be Published
8ZNU
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BU of 8znu by Molmil
Catalytic antibody T99_C220A_dP95
分子名称: 1,2-ETHANEDIOL, CACODYLIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Kobayashi, J, Yoshida, H, Tsuyuguchi, M, Kato, R.
登録日2024-05-28
公開日2025-05-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural and biochemical differences between non-catalytic and catalytic antibodies.
Mabs, 17, 2025
8ZNT
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BU of 8znt by Molmil
Catalytic antibody T99_C220A
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Catalytic antibody T99_C220A, ...
著者Kobayashi, J, Yoshida, H, Tsuyuguchi, M, Kato, R.
登録日2024-05-28
公開日2025-05-28
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Structural and biochemical differences between non-catalytic and catalytic antibodies.
Mabs, 17, 2025
8CHQ
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BU of 8chq by Molmil
The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one
分子名称: (1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, Peptidyl-prolyl cis-trans isomerase FKBP5
著者Meyners, C, Purder, P.L, Hausch, F.
登録日2023-02-08
公開日2023-09-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
1FSX
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BU of 1fsx by Molmil
THE X-RAY STRUCTURE DETERMINATION OF BOVINE CARBONMONOXY HB AT 2.1 A RESOLUTION AND ITS RELATIONSHIP TO THE QUATERNARY STRUCTURE OF OTHER HB CRYSTAL FORMS
分子名称: CARBON MONOXIDE, HEMOGLOBIN ALPHA CHAIN, HEMOGLOBIN BETA CHAIN, ...
著者Safo, M.K, Abraham, D.J.
登録日2000-09-11
公開日2001-06-06
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The X-ray structure determination of bovine carbonmonoxy hemoglobin at 2.1 A resoultion and its relationship to the quaternary structures of other hemoglobin crystal froms.
Protein Sci., 10, 2001
7ODC
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BU of 7odc by Molmil
CRYSTAL STRUCTURE ORNITHINE DECARBOXYLASE FROM MOUSE, TRUNCATED 37 RESIDUES FROM THE C-TERMINUS, TO 1.6 ANGSTROM RESOLUTION
分子名称: PROTEIN (ORNITHINE DECARBOXYLASE), PYRIDOXAL-5'-PHOSPHATE
著者Kern, A.D, Oliveira, M.A, Coffino, P, Hackert, M.L.
登録日1999-03-03
公開日1999-10-22
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of mammalian ornithine decarboxylase at 1.6 A resolution: stereochemical implications of PLP-dependent amino acid decarboxylases.
Structure Fold.Des., 7, 1999
1FB2
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BU of 1fb2 by Molmil
STRUCTURE OF PHOSPHOLIPASE A2 FROM DABOIA RUSSELLI PULCHELLA AT 1.95
分子名称: PHOSPHOLIPASE A2
著者Chandra, V, Kaur, P, Betzel, C, Singh, T.P.
登録日2000-07-14
公開日2001-07-25
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Regulation of catalytic function by molecular association: structure of phospholipase A2 from Daboia russelli pulchella (DPLA2) at 1.9 A resolution.
Acta Crystallogr.,Sect.D, 57, 2001
8XGD
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BU of 8xgd by Molmil
Human Cx36/GJD2 gap junction channel with pore-lining N-terminal helices in porcine brain lipids.
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, Gap junction delta-2 protein
著者Cho, H.J, Lee, H.H.
登録日2023-12-15
公開日2024-11-06
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (2.5 Å)
主引用文献Mefloquine-induced conformational shift in Cx36 N-terminal helix leading to channel closure mediated by lipid bilayer.
Nat Commun, 15, 2024
7OAM
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BU of 7oam by Molmil
Kinase domain of MERTK in complex with compound 8
分子名称: 1,2-ETHANEDIOL, 2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer
著者Schroeder, M, Russ, N, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-04-19
公開日2021-05-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
J.Med.Chem., 64, 2021
7QH6
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BU of 7qh6 by Molmil
Cryo-EM structure of the human mtLSU assembly intermediate upon MRM2 depletion - class 1
分子名称: 16S ribosomal RNA, 39S ribosomal protein L13, mitochondrial, ...
著者Rebelo-Guiomar, P, Pellegrino, S, Dent, K.C, Warren, A.J, Minczuk, M.
登録日2021-12-10
公開日2022-03-02
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.08 Å)
主引用文献A late-stage assembly checkpoint of the human mitochondrial ribosome large subunit.
Nat Commun, 13, 2022
6XZX
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BU of 6xzx by Molmil
crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide
分子名称: 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION
著者Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C.
登録日2020-02-05
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
6Y00
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BU of 6y00 by Molmil
crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide
分子名称: 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea, Carbonic anhydrase 1, ZINC ION
著者Zanotti, G, Majid, A, Bozdag, M, Angeli, A, Carta, F, Berto, P, Supuran, C.
登録日2020-02-05
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21, 2020
7MYU
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BU of 7myu by Molmil
BACE-1 in complex with compound #22
分子名称: Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION
著者Hendle, J, Timm, D.E, Stout, S.L.
登録日2021-05-21
公開日2021-07-21
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021

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