8CBU
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![BU of 8cbu by Molmil](/molmil-images/mine/8cbu) | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT884 | Descriptor: | (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | Deposit date: | 2023-01-25 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother., 67, 2023
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8CBV
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![BU of 8cbv by Molmil](/molmil-images/mine/8cbv) | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT916 | Descriptor: | (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | Deposit date: | 2023-01-25 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother., 67, 2023
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8CBT
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![BU of 8cbt by Molmil](/molmil-images/mine/8cbt) | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872 | Descriptor: | (2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | Deposit date: | 2023-01-25 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother., 67, 2023
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8CBS
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![BU of 8cbs by Molmil](/molmil-images/mine/8cbs) | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871 | Descriptor: | (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Singer, M.R, Pye, V.E, Yu, Z, Cherepanov, P. | Deposit date: | 2023-01-25 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Biological and Structural Analyses of New Potent Allosteric Inhibitors of HIV-1 Integrase. Antimicrob.Agents Chemother., 67, 2023
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6YA6
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![BU of 6ya6 by Molmil](/molmil-images/mine/6ya6) | Minimal construct of Cdc7-Dbf4 bound to XL413 | Descriptor: | 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one, BORIC ACID, CHLORIDE ION, ... | Authors: | Dick, S.D, Cherepanov, P. | Deposit date: | 2020-03-11 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase. Structure, 28, 2020
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6YA7
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![BU of 6ya7 by Molmil](/molmil-images/mine/6ya7) | Cdc7-Dbf4 bound to an Mcm2-S40 derived bivalent substrate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, DNA replication licensing factor MCM2, ... | Authors: | Dick, S.D, Cherepanov, P. | Deposit date: | 2020-03-11 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase. Structure, 28, 2020
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6YA8
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![BU of 6ya8 by Molmil](/molmil-images/mine/6ya8) | Cdc7-Dbf4 bound to ADP-BeF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase,Cell division cycle 7-related protein kinase, ... | Authors: | Dick, S.D, Cherepanov, P. | Deposit date: | 2020-03-11 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural Basis for the Activation and Target Site Specificity of CDC7 Kinase. Structure, 28, 2020
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7ADV
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![BU of 7adv by Molmil](/molmil-images/mine/7adv) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ447 (compound 6v) | Descriptor: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Pye, V.E, Cherepanov, P. | Deposit date: | 2020-09-16 | Release date: | 2021-03-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants. Acs Infect Dis., 7, 2021
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7ADU
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![BU of 7adu by Molmil](/molmil-images/mine/7adu) | |
7B62
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![BU of 7b62 by Molmil](/molmil-images/mine/7b62) | Crystal structure of SARS-CoV-2 spike protein N-terminal domain in complex with biliverdin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pye, V.E, Rosa, A, Roustan, C, Cherepanov, P. | Deposit date: | 2020-12-07 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity. Sci Adv, 7, 2021
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1ZJD
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![BU of 1zjd by Molmil](/molmil-images/mine/1zjd) | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with Kunitz Protease Inhibitor Domain of Protease Nexin II | Descriptor: | Catalytic Domain of Coagulation Factor XI, Kunitz Protease Inhibitory Domain of Protease Nexin II | Authors: | Jin, L, Navaneetham, D, Pandey, P, Strickler, J.E, Babine, R.E, Walsh, P.N, Abdel-Meguid, S.S. | Deposit date: | 2005-04-28 | Release date: | 2005-08-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and Mutational Analyses of the Molecular Interactions between the Catalytic Domain of Factor XIa and the Kunitz Protease Inhibitor Domain of Protease Nexin 2 J.Biol.Chem., 280, 2005
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2A1D
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![BU of 2a1d by Molmil](/molmil-images/mine/2a1d) | Staphylocoagulase bound to bovine thrombin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, SODIUM ION, ... | Authors: | Friedrich, R, Panizzi, P, Kawabata, S, Bode, W, Bock, P.E, Fuentes-Prior, P. | Deposit date: | 2005-06-20 | Release date: | 2005-09-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural Basis for Reduced Staphylocoagulase-mediated Bovine Prothrombin Activation J.Biol.Chem., 281, 2006
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1AWX
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![BU of 1awx by Molmil](/molmil-images/mine/1awx) | SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, MINIMIZED AVERAGE STRUCTURE | Descriptor: | BRUTON'S TYROSINE KINASE | Authors: | Hansson, H, Mattsson, P.T, Allard, P, Haapaniemi, P, Vihinen, M, Smith, C.I.E, Hard, T. | Deposit date: | 1997-10-06 | Release date: | 1998-04-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the SH3 domain from Bruton's tyrosine kinase. Biochemistry, 37, 1998
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1AWW
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![BU of 1aww by Molmil](/molmil-images/mine/1aww) | SH3 DOMAIN FROM BRUTON'S TYROSINE KINASE, NMR, 42 STRUCTURES | Descriptor: | BRUTON'S TYROSINE KINASE | Authors: | Hansson, H, Mattsson, P.T, Allard, P, Haapaniemi, P, Vihinen, M, Smith, C.I.E, Hard, T. | Deposit date: | 1997-10-06 | Release date: | 1998-04-08 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Solution structure of the SH3 domain from Bruton's tyrosine kinase. Biochemistry, 37, 1998
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1ZPB
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![BU of 1zpb by Molmil](/molmil-images/mine/1zpb) | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide | Descriptor: | 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE, Coagulation factor XI, SULFATE ION | Authors: | Deng, H, Bannister, T.D, Jin, L, Nagafuji, P, Celatka, C.A, Lin, J, Lazarova, T.I, Rynkiewicz, M.J, Quinn, J, Bibbins, F, Pandey, P, Gorga, J, Babine, R.E, Meyers, H.V, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-05-16 | Release date: | 2006-04-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine Bioorg.Med.Chem.Lett., 16, 2006
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1ZPC
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![BU of 1zpc by Molmil](/molmil-images/mine/1zpc) | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide | Descriptor: | 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE, Coagulation factor XI, SULFATE ION | Authors: | Deng, H, Bannister, T.D, Jin, L, Nagafuji, P, Celatka, C.A, Lin, J, Lazarova, T.I, Rynkiewicz, M.J, Quinn, J, Bibbins, F, Pandey, P, Gorga, J, Babine, R.E, Meyers, H.V, Abdel-Meguid, S.S, Strickler, J.E. | Deposit date: | 2005-05-16 | Release date: | 2006-04-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine Bioorg.Med.Chem.Lett., 16, 2006
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3OYK
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![BU of 3oyk by Molmil](/molmil-images/mine/3oyk) | Crystal structure of the PFV S217H mutant intasome bound to manganese | Descriptor: | AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2010-09-23 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA, 107, 2010
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3OYC
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![BU of 3oyc by Molmil](/molmil-images/mine/3oyc) | |
3OYJ
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![BU of 3oyj by Molmil](/molmil-images/mine/3oyj) | Crystal structure of the PFV S217Q mutant intasome in complex with magnesium and the INSTI MK2048 | Descriptor: | (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2010-09-23 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA, 107, 2010
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3OYN
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![BU of 3oyn by Molmil](/molmil-images/mine/3oyn) | Crystal structure of the PFV N224H mutant intasome bound to magnesium and the INSTI MK2048 | Descriptor: | (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2010-09-23 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA, 107, 2010
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3OYD
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![BU of 3oyd by Molmil](/molmil-images/mine/3oyd) | |
3OS0
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![BU of 3os0 by Molmil](/molmil-images/mine/3os0) | PFV strand transfer complex (STC) at 2.81 A resolution | Descriptor: | DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*CP*CP*CP*GP*AP*G*GP*CP*AP*CP*GP*TP*G)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | Authors: | Maertens, G.N, Hare, S, Cherepanov, P. | Deposit date: | 2010-09-08 | Release date: | 2010-11-17 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | The mechanism of retroviral integration from X-ray structures of its key intermediates Nature, 468, 2010
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3OYE
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![BU of 3oye by Molmil](/molmil-images/mine/3oye) | |
3OYH
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![BU of 3oyh by Molmil](/molmil-images/mine/3oyh) | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI MK0536 | Descriptor: | 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide, AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2010-09-23 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA, 107, 2010
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3OYL
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![BU of 3oyl by Molmil](/molmil-images/mine/3oyl) | Crystal structure of the PFV S217H mutant intasome bound to magnesium and the INSTI MK2048 | Descriptor: | (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide, AMMONIUM ION, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), ... | Authors: | Hare, S, Cherepanov, P. | Deposit date: | 2010-09-23 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance. Proc.Natl.Acad.Sci.USA, 107, 2010
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