8RZB
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![BU of 8rzb by Molmil](/molmil-images/mine/8rzb) | IL-1beta in complex with covalent DEL hit | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | Authors: | Rondeau, J.-M, Lehmann, S. | Deposit date: | 2024-02-12 | Release date: | 2024-05-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches. J.Med.Chem., 67, 2024
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8RZ6
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![BU of 8rz6 by Molmil](/molmil-images/mine/8rz6) | SeMet derivative structure of the condensation domain TomBC from the Tomaymycin non-ribosomal peptide synthetase | Descriptor: | FORMIC ACID, GLYCEROL, POTASSIUM ION, ... | Authors: | Karanth, M, Schmelz, S, Kirkpatrick, J, Krausze, J, Scrima, A, Carlomagno, T. | Deposit date: | 2024-02-12 | Release date: | 2024-06-26 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The specificity of intermodular recognition in a prototypical nonribosomal peptide synthetase depends on an adaptor domain. Sci Adv, 10, 2024
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8RZ2
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8RZ1
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8RZ0
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8RYV
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![BU of 8ryv by Molmil](/molmil-images/mine/8ryv) | MSOX movie series dataset 10 (11.5 MGy) for nitrite bound BrJNiR (Cu containing nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 at pH 8. | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-09 | Release date: | 2024-07-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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8RYU
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![BU of 8ryu by Molmil](/molmil-images/mine/8ryu) | High pH (8.0) nitrite-bound MSOX movie series dataset 10 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [6.9 MGy] | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-09 | Release date: | 2024-07-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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8RYR
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![BU of 8ryr by Molmil](/molmil-images/mine/8ryr) | High pH (8.0) nitrite-bound MSOX movie series dataset 4 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [2.76 MGy] | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-09 | Release date: | 2024-07-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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8RYK
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8RYJ
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![BU of 8ryj by Molmil](/molmil-images/mine/8ryj) | High pH (8.0) nitrite-bound MSOX movie series dataset 3 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [2.07 MGy] | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-02-08 | Release date: | 2024-07-24 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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8RY2
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8RXR
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![BU of 8rxr by Molmil](/molmil-images/mine/8rxr) | Crystal structure of VPS34 in complex with inhibitor SB02024 | Descriptor: | 4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Tresaugues, L, Yu, Y, Bogdan, M, Parpal, S, Silvander, C, Lindstrom, J, Simeon, J, Timson, M.J, Al-Hashimi, H, Smith, B.D, Flynn, D.L, Viklund, J, Martinsson, J, De Milito, A, Andersson, M. | Deposit date: | 2024-02-07 | Release date: | 2024-03-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Combining VPS34 inhibitors with STING agonists enhances type I interferon signaling and anti-tumor efficacy. Mol Oncol, 2024
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8RXN
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![BU of 8rxn by Molmil](/molmil-images/mine/8rxn) | REFINEMENT OF RUBREDOXIN FROM DESULFOVIBRIO VULGARIS AT 1.0 ANGSTROMS WITH AND WITHOUT RESTRAINTS | Descriptor: | FE (III) ION, RUBREDOXIN, SULFATE ION | Authors: | Dauter, Z, Sieker, L, Wilson, K. | Deposit date: | 1991-08-26 | Release date: | 1993-10-31 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Refinement of rubredoxin from Desulfovibrio vulgaris at 1.0 A with and without restraints. Acta Crystallogr.,Sect.B, 48, 1992
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8RXG
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8RXF
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8RX9
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![BU of 8rx9 by Molmil](/molmil-images/mine/8rx9) | LTA4 hydrolase in complex with compound3 | Descriptor: | 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8RX7
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![BU of 8rx7 by Molmil](/molmil-images/mine/8rx7) | LTA4 hydrolase in complex with compound2 | Descriptor: | 5-(4-phenoxyphenyl)-1~{H}-imidazole, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8RX3
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![BU of 8rx3 by Molmil](/molmil-images/mine/8rx3) | LTA4 hydrolase in complex with CTX-4430 | Descriptor: | 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2024-02-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem., 67, 2024
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8RWW
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8RWM
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8RWL
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![BU of 8rwl by Molmil](/molmil-images/mine/8rwl) | Crystal structure of Methanopyrus kandleri malate dehydrogenase mutant 1 | Descriptor: | CHLORIDE ION, GLYCEROL, Malate dehydrogenase, ... | Authors: | Coquille, S, Roche, J, Engilberge, S, Girard, E, Madern, D. | Deposit date: | 2024-02-05 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Navigating the conformational landscape of an enzyme. Stabilization of a low populated conformer by evolutionary mutations triggers Allostery into a non-allosteric enzyme. To Be Published
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8RV9
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![BU of 8rv9 by Molmil](/molmil-images/mine/8rv9) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6 To Be Published
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8RV8
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![BU of 8rv8 by Molmil](/molmil-images/mine/8rv8) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 5 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 5 To Be Published
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8RV6
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![BU of 8rv6 by Molmil](/molmil-images/mine/8rv6) | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid, ... | Authors: | Kalnins, G. | Deposit date: | 2024-01-31 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 3 To Be Published
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8RUR
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![BU of 8rur by Molmil](/molmil-images/mine/8rur) | High pH (8.0) nitrite-bound MSOX movie series dataset 2 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [1.38 MGy] | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | Authors: | Rose, S.L, Ferroni, F.M, Horrell, S, Brondino, C.D, Eady, R.R, Jaho, S, Hough, M.A, Owen, A.L, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2024-01-31 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases. J.Mol.Biol., 436, 2024
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