7UGW
 
 | | M. tuberculosis DNA gyrase cleavage core bound to DNA and evybactin | | Descriptor: | DNA (46-MER), DNA gyrase subunit A, DNA gyrase subunit B, ... | | Authors: | Hauk, G, Imai, Y, Lewis, K, Berger, J.M. | | Deposit date: | 2022-03-25 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis.
Nat.Chem.Biol., 18, 2022
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8JYG
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2023-07-03 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor.
Bioorg.Med.Chem., 93, 2023
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7YI7
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2022-07-15 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Bioorg.Med.Chem.Lett., 79, 2022
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7YJC
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | Descriptor: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit | | Authors: | Mima, M, Fujimoto, N, Imai, Y. | | Deposit date: | 2022-07-19 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Lead identification of novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid derivative as a potent heparanase-1 inhibitor.
Bioorg.Med.Chem.Lett., 79, 2022
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7NRF
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 2) | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | | Deposit date: | 2021-03-03 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase.
Nature, 593, 2021
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7NRE
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 1) | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | | Deposit date: | 2021-03-03 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase.
Nature, 593, 2021
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7NRI
 | | Structure of the darobactin-bound E. coli BAM complex (BamABCDE) | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | | Deposit date: | 2021-03-03 | | Release date: | 2021-04-21 | | Last modified: | 2021-05-19 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase.
Nature, 593, 2021
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2CYX
 | | Structure of human ubiquitin-conjugating enzyme E2 G2 (UBE2G2/UBC7) | | Descriptor: | Ubiquitin-conjugating enzyme E2 G2 | | Authors: | Yoshikawa, S, Arai, R, Murayama, K, Imai, Y, Takahashi, R, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-07-08 | | Release date: | 2006-04-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structure of human ubiquitin-conjugating enzyme E2 G2 (UBE2G2/UBC7)
Acta Crystallogr.,Sect.F, 62, 2006
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1WY9
 | | Crystal structure of microglia-specific protein, Iba1 | | Descriptor: | Allograft inflammatory factor 1, CALCIUM ION | | Authors: | Yamada, M, Imai, Y, Kohsaka, S, Kamitori, S. | | Deposit date: | 2005-02-09 | | Release date: | 2006-02-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray Structures of the Microglia/Macrophage-specific Protein Iba1 from Human and Mouse Demonstrate Novel Molecular Conformation Change Induced by Calcium binding
J.Mol.Biol., 364, 2006
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7M19
 | | SN-407-LRRC8A in MSP1E3D1 lipid nanodiscs (Pose-2) | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid, Volume-regulated anion channel subunit LRRC8A | | Authors: | Kern, D.M, Gerber, E.E, Brohawn, S.G. | | Deposit date: | 2021-03-12 | | Release date: | 2021-03-24 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.69 Å) | | Cite: | Small molecule SWELL1 complex induction improves glycemic control and nonalcoholic fatty liver disease in murine Type 2 diabetes.
Nat Commun, 13, 2022
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7M17
 | | SN-407-LRRC8A in MSP1E3D1 lipid nanodiscs (Pose-1) | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid, Volume-regulated anion channel subunit LRRC8A | | Authors: | Kern, D.M, Gerber, E.E, Brohawn, S.G. | | Deposit date: | 2021-03-12 | | Release date: | 2021-03-24 | | Last modified: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | Small molecule SWELL1 complex induction improves glycemic control and nonalcoholic fatty liver disease in murine Type 2 diabetes.
Nat Commun, 13, 2022
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2D58
 | | Human microglia-specific protein Iba1 | | Descriptor: | Allograft inflammatory factor 1, NICKEL (II) ION | | Authors: | Kamitori, S. | | Deposit date: | 2005-10-31 | | Release date: | 2006-10-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray Structures of the Microglia/Macrophage-specific Protein Iba1 from Human and Mouse Demonstrate Novel Molecular Conformation Change Induced by Calcium binding
J.Mol.Biol., 364, 2006
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8K5V
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | 6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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8K5Y
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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8K5W
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | 2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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8K5X
 | | Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor | | Descriptor: | (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kamitani, M, Mima, M, Nishikawa-Shimono, R. | | Deposit date: | 2023-07-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation.
Bioorg.Med.Chem.Lett., 97, 2023
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5T8J
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5T8E
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5UR7
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3WIX
 | | Crystal structure of Mcl-1 in complex with compound 4 | | Descriptor: | 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | | Deposit date: | 2013-09-26 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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3WIY
 | | Crystal structure of Mcl-1 in complex with compound 10 | | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | | Deposit date: | 2013-09-26 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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3WIZ
 | | Crystal structure of Bcl-xL in complex with compound 10 | | Descriptor: | 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid, Bcl-2-like protein 1, PHOSPHATE ION | | Authors: | Sogabe, S, Igaki, S, Hayano, Y. | | Deposit date: | 2013-09-26 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins.
J.Med.Chem., 56, 2013
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