8WU8
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![BU of 8wu8 by Molmil](/molmil-images/mine/8wu8) | Crystal structure of the human RAD9-RAD1(F64A/M256A/F266A)-HUS1-RHINO(88-99) complex | Descriptor: | Cell cycle checkpoint control protein RAD9A, Cell cycle checkpoint protein RAD1, Checkpoint protein HUS1, ... | Authors: | Hara, K, Nagata, K, Iida, N, Hashimoto, H. | Deposit date: | 2023-10-20 | Release date: | 2024-02-14 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structural basis for intra- and intermolecular interactions on RAD9 subunit of 9-1-1 checkpoint clamp implies functional 9-1-1 regulation by RHINO. J.Biol.Chem., 300, 2024
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9AZZ
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8V6P
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![BU of 8v6p by Molmil](/molmil-images/mine/8v6p) | Proteus vulgaris tryptophan indole-lyase complexed with 7-aza-L-tryptophan | Descriptor: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid, (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine, DIMETHYL SULFOXIDE, ... | Authors: | Phillips, R.S. | Deposit date: | 2023-12-02 | Release date: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Proteus vulgaris tryptophan indole-lyase complexed with L-alanine To Be Published
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9ATH
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![BU of 9ath by Molmil](/molmil-images/mine/9ath) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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8UCZ
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![BU of 8ucz by Molmil](/molmil-images/mine/8ucz) | |
8W0X
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9EU9
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![BU of 9eu9 by Molmil](/molmil-images/mine/9eu9) | The FK1 domain of FKBP51 in complex with SAFit-analog 15i | Descriptor: | (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Buffa, V, Hausch, F. | Deposit date: | 2024-03-27 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile. Chemmedchem, 2024
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8ZGD
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![BU of 8zgd by Molmil](/molmil-images/mine/8zgd) | The Crystal Structure of the NLRP1_LRR domain from Biortus. | Descriptor: | GLYCEROL, NACHT, LRR and PYD domains-containing protein 1, ... | Authors: | Wang, F, Cheng, W, Yuan, Z, Qi, J, Pan, W. | Deposit date: | 2024-05-09 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The Crystal Structure of the NLRP1_LRR domain from Biortus. To Be Published
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8WBN
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![BU of 8wbn by Molmil](/molmil-images/mine/8wbn) | Crystal structure of cis-Epoxysuccinate Hydrolases RhCESH[L] mutant D193N | Descriptor: | Epoxide hydrolase, SULFATE ION | Authors: | Dong, S, Xuan, J.S, Feng, Y.G, Cui, Q. | Deposit date: | 2023-09-10 | Release date: | 2024-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid. J.Biol.Chem., 300, 2024
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9ATT
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![BU of 9att by Molmil](/molmil-images/mine/9att) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 2024
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9EUC
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![BU of 9euc by Molmil](/molmil-images/mine/9euc) | The FK1 domain of FKBP51 in complex with SAFit-analog 23b | Descriptor: | (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Buffa, V, Hausch, F. | Deposit date: | 2024-03-27 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile. Chemmedchem, 2024
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8ZHA
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![BU of 8zha by Molmil](/molmil-images/mine/8zha) | HIV-1 integrase core domain in complex with compound 15 | Descriptor: | (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
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8VEH
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8V1J
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8U0N
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![BU of 8u0n by Molmil](/molmil-images/mine/8u0n) | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to 2-cyclopentylideneethyl monophosphate and ADP | Descriptor: | 2-cyclopentylideneethyl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | Deposit date: | 2023-08-29 | Release date: | 2024-02-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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8VQR
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![BU of 8vqr by Molmil](/molmil-images/mine/8vqr) | Crystal structure of chimeric SARS-CoV-2 RBD complexed with chimeric raccoon dog ACE2 | Descriptor: | 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, ... | Authors: | Hsueh, F.-C, Shi, K, Aihara, H, Li, F. | Deposit date: | 2024-01-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.565 Å) | Cite: | Structural basis for raccoon dog receptor recognition by SARS-CoV-2 To Be Published
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8XPN
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![BU of 8xpn by Molmil](/molmil-images/mine/8xpn) | The Crystal Structure of USP8 from Biortus. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ubiquitin carboxyl-terminal hydrolase 8, ... | Authors: | Wang, F, Cheng, W, Yuan, Z, Lin, D, Wang, J. | Deposit date: | 2024-01-04 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Crystal Structure of USP8 from Biortus. To Be Published
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8ZB8
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![BU of 8zb8 by Molmil](/molmil-images/mine/8zb8) | Crystal structure of T2R-TTL-DPP21 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Detyrosinated tubulin alpha-1B chain, ... | Authors: | Wu, C.Y, Chen, J.J. | Deposit date: | 2024-04-26 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Crystal structure of T2R-TTL-DPP21 complex To Be Published
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9EUE
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![BU of 9eue by Molmil](/molmil-images/mine/9eue) | The FK1 domain of FKBP51 in complex with SAFit-analog 23a | Descriptor: | (1-methylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Meyners, C, Buffa, V, Hausch, F. | Deposit date: | 2024-03-27 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile. Chemmedchem, 2024
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8V6Q
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![BU of 8v6q by Molmil](/molmil-images/mine/8v6q) | Crystal structure of EcThsA in ligand-free state | Descriptor: | Thoeris protein ThsA Macro domain-containing protein | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, V, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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8ZH4
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![BU of 8zh4 by Molmil](/molmil-images/mine/8zh4) | HIV-1 integrase core domain in complex with compound 5 | Descriptor: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
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8U0L
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![BU of 8u0l by Molmil](/molmil-images/mine/8u0l) | Crystal structure of isopentenyl phosphate kinase from Thermococcus paralvinellae bound to (E)-But-2-en-1-yl monophosphate and ADP | Descriptor: | (2E)-but-2-en-1-yl dihydrogen phosphate, ADENOSINE-5'-DIPHOSPHATE, Isopentenyl phosphate kinase | Authors: | Singh, S, Thomas, L.M, Johnson, B.P, Brown, S. | Deposit date: | 2023-08-29 | Release date: | 2024-02-21 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non-natural substrate specificity. Proteins, 92, 2024
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9EUR
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![BU of 9eur by Molmil](/molmil-images/mine/9eur) | Mpro WT from SARS-CoV-2 with 298Q mutation | Descriptor: | Replicase polyprotein 1a | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | Deposit date: | 2024-03-28 | Release date: | 2024-04-17 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.113 Å) | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy. Int.J.Biol.Macromol., 267, 2024
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8V6S
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![BU of 8v6s by Molmil](/molmil-images/mine/8v6s) | Crystal structure of PcThsA in complex with Imidazole Adenine Dinucleotide | Descriptor: | Thoeris protein ThsA Macro domain-containing protein, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Shi, Y, Masic, V, Mosaiab, T, Goulart, C.C, Hartley-Tassell, L, Sorbello, M, Vasquez, E, Mishra, B.P, Holt, S, Gu, W, Kobe, B, Ve, T. | Deposit date: | 2023-12-02 | Release date: | 2024-06-12 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural characterization of macro domain-containing Thoeris antiphage defense systems. Sci Adv, 10, 2024
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8VQZ
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![BU of 8vqz by Molmil](/molmil-images/mine/8vqz) | |