7UYC
 
 | | Inhibitor bound VIM1 | | 分子名称: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UAD
 | | Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484 | | 分子名称: | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2 | | 著者 | Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M. | | 登録日 | 2022-03-12 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.044 Å) | | 主引用文献 | The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity.
Nature, 622, 2023
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7UR9
 | | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | | 分子名称: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | | 著者 | Lu, S, Palzkill, T. | | 登録日 | 2022-04-21 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7URB
 | | Sars-Cov2 Main Protease in complex with CDD-1733 | | 分子名称: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | 著者 | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | 登録日 | 2022-04-21 | | 公開日 | 2023-07-26 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7U92
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2022-03-09 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7UUG
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with ML1006a | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2022-04-28 | | 公開日 | 2023-10-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7UUP
 | | SARS-CoV-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (PF-07321332) | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2022-04-28 | | 公開日 | 2023-10-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7UHC
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7UGW
 | | M. tuberculosis DNA gyrase cleavage core bound to DNA and evybactin | | 分子名称: | DNA (46-MER), DNA gyrase subunit A, DNA gyrase subunit B, ... | | 著者 | Hauk, G, Imai, Y, Lewis, K, Berger, J.M. | | 登録日 | 2022-03-25 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis.
Nat.Chem.Biol., 18, 2022
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7VFV
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to PD173212 | | 分子名称: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | 登録日 | 2021-09-13 | | 公開日 | 2021-11-03 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFW
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to CaV2.2-blocker1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole, CALCIUM ION, ... | | 著者 | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | 登録日 | 2021-09-13 | | 公開日 | 2021-11-03 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFU
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to ziconotide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | 登録日 | 2021-09-13 | | 公開日 | 2021-11-03 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VFS
 | | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, apo state | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | 著者 | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | | 登録日 | 2021-09-13 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Cell Rep, 37, 2021
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7VSI
 | | Structure of human SGLT2-MAP17 complex bound with empagliflozin | | 分子名称: | (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol, PALMITIC ACID, PDZK1-interacting protein 1, ... | | 著者 | Chen, L, Niu, Y, Liu, R. | | 登録日 | 2021-10-26 | | 公開日 | 2021-12-15 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (2.95 Å) | | 主引用文献 | Structural basis of inhibition of the human SGLT2-MAP17 glucose transporter.
Nature, 601, 2022
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7V33
 | | Active state complex I from rotenone-NADH dataset | | 分子名称: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | 著者 | Gu, J.K, Yang, M.J. | | 登録日 | 2021-08-10 | | 公開日 | 2022-03-02 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7VOH
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7V2D
 | | Deactive state complex I from Q10 dataset | | 分子名称: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | Gu, J.K, Yang, M.J. | | 登録日 | 2021-08-08 | | 公開日 | 2022-03-02 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7V2R
 | | Active state complex I from Q1-NADH dataset | | 分子名称: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Gu, J.K, Yang, M.J. | | 登録日 | 2021-08-09 | | 公開日 | 2022-03-02 | | 実験手法 | ELECTRON MICROSCOPY (2.6 Å) | | 主引用文献 | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7VH0
 | | MT2-remalteon-Gi complex | | 分子名称: | Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, Melatonin receptor type 1B, ... | | 著者 | Wang, Q.G, Lu, Q.Y. | | 登録日 | 2021-09-20 | | 公開日 | 2022-03-02 | | 最終更新日 | 2022-09-14 | | 実験手法 | ELECTRON MICROSCOPY (3.46 Å) | | 主引用文献 | Structural basis of the ligand binding and signaling mechanism of melatonin receptors.
Nat Commun, 13, 2022
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7V2K
 | | Deactive state complex I from DQ-NADH dataset | | 分子名称: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Gu, J.K, Yang, M.J. | | 登録日 | 2021-08-09 | | 公開日 | 2022-03-02 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7V2F
 | | Deactive state complex I from Q10-NADH dataset | | 分子名称: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Gu, J.K, Yang, M.J. | | 登録日 | 2021-08-09 | | 公開日 | 2022-03-02 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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7VGB
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7VQT
 | | Crystal structure of LSD1 in complex with compound 5 | | 分子名称: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | 著者 | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | 登録日 | 2021-10-20 | | 公開日 | 2022-06-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | | 主引用文献 | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7VGC
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7VQS
 | | Crystal structure of LSD1 in complex with compound 4 | | 分子名称: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | 著者 | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | 登録日 | 2021-10-20 | | 公開日 | 2022-06-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.94 Å) | | 主引用文献 | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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