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6OE1
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Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects
分子名称: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Peat, T.S.
登録日2019-03-27
公開日2019-06-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects.
Eur.J.Med.Chem., 177, 2019
9O93
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Cryo-EM structure of KCa2.2_II/calmodulin channel in complex with rimtuzalcap
分子名称: Calmodulin-1, POTASSIUM ION, Rimtuzalcap, ...
著者Nam, Y.W, Zhang, M.
登録日2025-04-17
公開日2025-06-18
最終更新日2025-11-19
実験手法ELECTRON MICROSCOPY (2.96 Å)
主引用文献Structural basis for the subtype-selectivity of K Ca 2.2 channel activators.
Res Sq, 2025
8GLS
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BU of 8gls by Molmil
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and Z1834339853
分子名称: (2S)-1-(3-amino-6-fluoro-1H-indazol-1-yl)-2-methyl-3-phenoxypropan-1-one, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, ADENOSINE-5'-TRIPHOSPHATE, ...
著者Liu, F, Chen, J.
登録日2023-03-23
公開日2024-06-26
最終更新日2025-05-14
実験手法ELECTRON MICROSCOPY (3.8 Å)
主引用文献Structure-based discovery of CFTR potentiators and inhibitors.
Cell, 187, 2024
9O7S
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BU of 9o7s by Molmil
Cryo-EM structure of KCa2.2/calmodulin channel in complex with NS309
分子名称: (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one, CALCIUM ION, Calmodulin-1, ...
著者Nam, Y.W, Zhang, M.
登録日2025-04-15
公開日2025-06-18
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (2.71 Å)
主引用文献Structural basis for the subtype-selectivity of K Ca 2.2 channel activators.
Res Sq, 2025
6OET
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BU of 6oet by Molmil
Cryo-EM structure of mouse RAG1/2 STC complex
分子名称: CALCIUM ION, DNA (30-MER), DNA (39-MER), ...
著者Chen, X, Cui, Y, Zhou, Z.H, Yang, W, Gellert, M.
登録日2019-03-27
公開日2020-01-22
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献How mouse RAG recombinase avoids DNA transposition.
Nat.Struct.Mol.Biol., 27, 2020
6OUB
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BU of 6oub by Molmil
Carbonic Anhydrase II complexed with benzene sulfonamide MB11-694B
分子名称: 4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Kota, A, McKenna, R.
登録日2019-05-04
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.418 Å)
主引用文献Carbonic Anhydrase II complexed with ureido benzene sulfonamide MB11-694B
To Be Published
6OTP
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Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB10-586B
分子名称: 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Kota, A, McKenna, R.
登録日2019-05-03
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.466 Å)
主引用文献Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB9-561B
To Be Published
8QEL
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BU of 8qel by Molmil
PKR kinase domain- eIF2alpha in complex with compound
分子名称: (3~{Z})-3-[(4-methyl-1~{H}-imidazol-5-yl)methylidene]-2-oxidanylidene-1~{H}-indole-5-carboxamide, Eukaryotic translation initiation factor 2 subunit alpha, Interferon-induced, ...
著者Nawrotek, A, Vuillard, L, Miallau, L.
登録日2023-08-31
公開日2023-09-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.451 Å)
主引用文献PKR kinase domain- eIF2alpha in complex with compound
To Be Published
6OUI
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Carbonic Anhydrase IX mimic complexed with benzene sulfonamide MB11-710A
分子名称: 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Kota, A, McKenna, R.
登録日2019-05-04
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.528 Å)
主引用文献Carbonic Anhydrase IX mimic complexed with ureido benzene sulfonamide MB11-710A
To Be Published
6WNG
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BU of 6wng by Molmil
Crystal structure of an aspartate ammonia-lyase from Elizabethkingia anophelis NUHP1
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aspartate ammonia-lyase, CHLORIDE ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-04-22
公開日2020-04-29
最終更新日2025-10-22
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Crystal structure of an aspartate ammonia-lyase from Elizabethkingia anophelis NUHP1
To Be Published
7P0E
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BU of 7p0e by Molmil
Crystal structure of human filamin C domains 14-15 cardiovascular disease causing mutation G1676R
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Isoform 2 of Filamin-C
著者Mlynek, G, Djinovic-Carugo, K.
登録日2021-06-29
公開日2022-07-13
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Analysis and prediction of pathogenic missense variants in human filamin C
To Be Published
6OX7
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BU of 6ox7 by Molmil
The complex of 1918 NS1-ED and the iSH2 domain of the human p85beta subunit of PI3K
分子名称: Non-structural protein 1, Phosphatidylinositol 3-kinase regulatory subunit beta
著者Shen, Q, Zhao, B, Li, P, Cho, J.H.
登録日2019-05-13
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Molecular recognition of a host protein by NS1 of pandemic and seasonal influenza A viruses.
Proc.Natl.Acad.Sci.USA, 117, 2020
8BD3
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BU of 8bd3 by Molmil
Cryo-EM structure of the Photosystem II - LHCII supercomplex from Chlorella ohadi
分子名称: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R)-beta,beta-caroten-3-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ...
著者Fadeeva, M, Klaiman, D, Caspy, I, Nelson, N.
登録日2022-10-18
公開日2023-08-09
最終更新日2023-08-23
実験手法ELECTRON MICROSCOPY (2.73 Å)
主引用文献Structure of Chlorella ohadii Photosystem II Reveals Protective Mechanisms against Environmental Stress.
Cells, 12, 2023
7OY1
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BU of 7oy1 by Molmil
DnrK mutant RTCR
分子名称: Carminomycin 4-O-methyltransferase DnrK,Methyltransferase domain-containing protein,Aclacinomycin 10-hydroxylase RdmB, S-ADENOSYL-L-HOMOCYSTEINE, methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
著者Dinis, P, MetsaKetela, M.
登録日2021-06-23
公開日2022-07-13
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Evolution-inspired engineering of anthracycline methyltransferases.
Pnas Nexus, 2, 2023
6Z2C
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BU of 6z2c by Molmil
Engineered lipocalin C3A5 in complex with a transition state analog
分子名称: 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, Neutrophil gelatinase-associated lipocalin
著者Skerra, A, Eichinger, A.
登録日2020-05-15
公開日2021-05-26
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure of an engineered lipocalin that catalyzes a Diels-Alder reaction
To be published
6OP0
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BU of 6op0 by Molmil
Asymmetric hTNF-alpha
分子名称: (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, Tumor necrosis factor
著者Arakaki, T.L, Edwards, T.E, Fairman, J.W, Davies, D.R, Foley, A, Ceska, T.
登録日2019-04-23
公開日2019-12-25
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
8GZC
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BU of 8gzc by Molmil
Crystal structure of EP300 HAT domain in complex with compound 10
分子名称: (2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide, Histone acetyltransferase p300, ZINC ION
著者Takahashi, M, Hanzawa, H.
登録日2022-09-26
公開日2023-01-11
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of DS-9300: A Highly Potent, Selective, and Once-Daily Oral EP300/CBP Histone Acetyltransferase Inhibitor.
J.Med.Chem., 66, 2023
7N19
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BU of 7n19 by Molmil
DR3 in complex with Aspergillus nidulans NAD-dependent histone deacetylase hst4 peptide
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Wang, Y, Dai, S.
登録日2021-05-27
公開日2021-08-18
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献CD4+ T cells in the lungs of acute sarcoidosis patients recognize an Aspergillus nidulans epitope.
J.Exp.Med., 218, 2021
6XGZ
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BU of 6xgz by Molmil
Crystal structure of E. coli MlaFB ABC transport subunits in the monomeric state
分子名称: 1,2-ETHANEDIOL, ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ...
著者Chang, Y, Bhabha, G, Ekiert, D.C.
登録日2020-06-18
公開日2020-07-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure of MlaFB uncovers novel mechanisms of ABC transporter regulation.
Elife, 9, 2020
6XI0
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R. capsulatus cyt bc1 (CIII2) at 3.3A
分子名称: Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ...
著者Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F.
登録日2020-06-19
公開日2020-12-30
最終更新日2024-11-13
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
8QNG
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BU of 8qng by Molmil
Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (benzodiazepine HTS hit compound 1)
分子名称: 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ...
著者Schimpl, M.
登録日2023-09-26
公開日2023-11-22
最終更新日2024-01-03
実験手法X-RAY DIFFRACTION (2.197 Å)
主引用文献Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity.
Acs Med.Chem.Lett., 14, 2023
7P73
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The PDZ domain of SYNJ2BP complexed with the PDZ-binding motif of HTLV1-TAX1
分子名称: CALCIUM ION, GLYCEROL, Protein Tax-1, ...
著者Gogl, G, Cousido-Siah, A, Trave, G.
登録日2021-07-19
公開日2022-07-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Quantitative fragmentomics allow affinity mapping of interactomes.
Nat Commun, 13, 2022
6ZEQ
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BU of 6zeq by Molmil
Aspergillus oryzae Leucine Aminopeptidase A mature enzyme
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ...
著者Watson, K.A, Baltulionis, G.
登録日2020-06-16
公開日2021-06-16
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献The role of propeptide-mediated autoinhibition and intermolecular chaperone in the maturation of cognate catalytic domain in leucine aminopeptidase.
J.Struct.Biol., 213, 2021
7P74
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The PDZ domain of SYNJ2BP complexed with the phosphorylated PDZ-binding motif of RSK1
分子名称: CALCIUM ION, GLYCEROL, Ribosomal protein S6 kinase alpha-1, ...
著者Gogl, G, Cousido-Siah, A, Trave, G.
登録日2021-07-19
公開日2022-07-27
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Quantitative fragmentomics allow affinity mapping of interactomes.
Nat Commun, 13, 2022
9OJO
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Crystal structure of TNF alpha in complex with compound 1
分子名称: 2-{5-[(1S,10S)-1-phenyl-1,2,3,4-tetrahydropyrido[1,2-a][1,3]benzimidazol-8-yl]pyrimidin-2-yl}propan-2-ol, Tumor necrosis factor
著者Judge, R.A, Bian, Z, Longenecker, K.L.
登録日2025-05-08
公開日2025-07-23
最終更新日2025-08-27
実験手法X-RAY DIFFRACTION (1.358 Å)
主引用文献Discovery of Orally Efficacious Bridged Piperazines as smTNF Modulators.
J.Med.Chem., 68, 2025

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