5YRS
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![BU of 5yrs by Molmil](/molmil-images/mine/5yrs) | X-ray Snapshot of HIV-1 Protease in Action: Observation of Tetrahedral Intermediate and Its SIHB with Catalytic Aspartate | Descriptor: | PROTEASE, RT-RH oligopeprtide | Authors: | Das, A, Mahale, S, Prashar, V, Bihani, S, Ferrer, J.-L, Hosur, M.V. | Deposit date: | 2017-11-10 | Release date: | 2018-03-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | X-ray snapshot of HIV-1 protease in action: observation of tetrahedral intermediate and short ionic hydrogen bond SIHB with catalytic aspartate. J. Am. Chem. Soc., 132, 2010
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6KMP
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![BU of 6kmp by Molmil](/molmil-images/mine/6kmp) | 100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, Protease | Authors: | Das, A, Kovalevsky, A. | Deposit date: | 2019-07-31 | Release date: | 2020-07-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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7L3L
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![BU of 7l3l by Molmil](/molmil-images/mine/7l3l) | Structure of TRAF5 and TRAF6 RING Hetero dimer | Descriptor: | TNF receptor-associated factor 5, TNF receptor-associated factor 6, ZINC ION | Authors: | Das, A, Middleton, A.J, Padala, P, Day, C.L. | Deposit date: | 2020-12-17 | Release date: | 2021-02-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structure and ubiquitin binding properties of TRAF RING heterodimers. J.Mol.Biol., 2021
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5DN7
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![BU of 5dn7 by Molmil](/molmil-images/mine/5dn7) | Crescerin uses a TOG domain array to regulate microtubules in the primary cilium | Descriptor: | Protein FAM179B | Authors: | Das, A, Dickinson, D.J, Wood, C.C, Goldstein, B, Slep, K.C. | Deposit date: | 2015-09-09 | Release date: | 2015-09-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crescerin uses a TOG domain array to regulate microtubules in the primary cilium. Mol.Biol.Cell, 26, 2015
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6PV6
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![BU of 6pv6 by Molmil](/molmil-images/mine/6pv6) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 1, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2019-07-19 | Release date: | 2020-08-12 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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4O22
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![BU of 4o22 by Molmil](/molmil-images/mine/4o22) | Binary complex of metal-free PKAc with SP20. | Descriptor: | Phosphorylated peptide pSP20., cAMP-dependent protein kinase catalytic subunit alpha. | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S.S. | Deposit date: | 2013-12-16 | Release date: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
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4O21
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![BU of 4o21 by Molmil](/molmil-images/mine/4o21) | Product complex of metal-free PKAc, ATP-gamma-S and SP20. | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Thio-phosphorylated peptide pSP20, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Das, A, Kovalevsky, A.Y, Gerlits, O, Langan, P, Heller, W.T, Keshwani, M, Taylor, S. | Deposit date: | 2013-12-16 | Release date: | 2014-05-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer. Biochemistry, 53, 2014
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3X2W
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![BU of 3x2w by Molmil](/molmil-images/mine/3x2w) | Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | Deposit date: | 2015-01-02 | Release date: | 2015-12-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation. Structure, 23, 2015
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3X2V
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![BU of 3x2v by Molmil](/molmil-images/mine/3x2v) | Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CARBONATE ION, MAGNESIUM ION, ... | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | Deposit date: | 2015-01-02 | Release date: | 2015-12-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation. Structure, 23, 2015
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3X2U
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![BU of 3x2u by Molmil](/molmil-images/mine/3x2u) | Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Substrate Peptide, ... | Authors: | Das, A, Langan, P, Gerlits, O, Kovalevsky, A.Y, Heller, W.T. | Deposit date: | 2015-01-02 | Release date: | 2015-12-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation. Structure, 23, 2015
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4QLH
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![BU of 4qlh by Molmil](/molmil-images/mine/4qlh) | |
7JMJ
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![BU of 7jmj by Molmil](/molmil-images/mine/7jmj) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots - Frame 37 - State 5 (S5) | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ZINC ION, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2020-07-31 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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7JMI
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![BU of 7jmi by Molmil](/molmil-images/mine/7jmi) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots - Frame 29 - State 3 (S3) | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ZINC ION, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2020-07-31 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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7JMG
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![BU of 7jmg by Molmil](/molmil-images/mine/7jmg) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots - Frame 22 - State 2 (S2) | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ZINC ION, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2020-07-31 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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7JMF
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![BU of 7jmf by Molmil](/molmil-images/mine/7jmf) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots - Frame 42 - State 6 (S6) | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ZINC ION, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2020-07-31 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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7JMH
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![BU of 7jmh by Molmil](/molmil-images/mine/7jmh) | Functional Pathways of Biomolecules Retrieved from Single-particle Snapshots - Frame 35 - State 4 (S4) | Descriptor: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, ZINC ION, ... | Authors: | Dashti, A, des Georges, A, Frank, J, Ourmazd, A. | Deposit date: | 2020-07-31 | Release date: | 2020-08-12 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Retrieving functional pathways of biomolecules from single-particle snapshots. Nat Commun, 11, 2020
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5E5K
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![BU of 5e5k by Molmil](/molmil-images/mine/5e5k) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | Authors: | Kovalevsky, A.Y, Das, A. | Deposit date: | 2015-10-08 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site. Angew.Chem.Int.Ed.Engl., 55, 2016
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6PU8
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![BU of 6pu8 by Molmil](/molmil-images/mine/6pu8) | Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate, HIV-1 protease | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-17 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6PTP
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![BU of 6ptp by Molmil](/molmil-images/mine/6ptp) | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | Authors: | Kovalevsky, A, Das, A. | Deposit date: | 2019-07-16 | Release date: | 2020-06-10 | Last modified: | 2023-10-25 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6WC0
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![BU of 6wc0 by Molmil](/molmil-images/mine/6wc0) | |
6WBR
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![BU of 6wbr by Molmil](/molmil-images/mine/6wbr) | |
8FAI
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![BU of 8fai by Molmil](/molmil-images/mine/8fai) | Cryo-EM structure of the Agrobacterium T-pilus | Descriptor: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate, Protein virB2 | Authors: | Kreida, S, Narita, A, Johnson, M.D, Tocheva, E.I, Das, A, Jensen, G.J, Ghosal, D. | Deposit date: | 2022-11-27 | Release date: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structure of the Agrobacterium tumefaciens T4SS-associated T-pilus reveals stoichiometric protein-phospholipid assembly. Structure, 31, 2023
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6LFH
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![BU of 6lfh by Molmil](/molmil-images/mine/6lfh) | |
8D2L
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![BU of 8d2l by Molmil](/molmil-images/mine/8d2l) | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Cleavage Intermediate 1) | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA non-target strand (5'-D(P*AP*GP*A)-3'), ... | Authors: | Rai, J, Das, A, Li, H. | Deposit date: | 2022-05-30 | Release date: | 2023-12-20 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (2.21 Å) | Cite: | Coupled catalytic states and the role of metal coordination in Cas9. Nat Catal, 6, 2023
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8D2P
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![BU of 8d2p by Molmil](/molmil-images/mine/8d2p) | Structure of Acidothermus cellulolyticus Cas9 ternary complex (Target bound) | Descriptor: | CRISPR-associated endonuclease, Csn1 family, DNA target strand (5'-D(P*CP*CP*AP*GP*GP*AP*TP*CP*TP*TP*GP*CP*CP*AP*TP*CP*CP*TP*AP*CP*CP*TP*CP*T)-3'), ... | Authors: | Rai, J, Das, A, Li, H. | Deposit date: | 2022-05-30 | Release date: | 2023-12-20 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | Coupled catalytic states and the role of metal coordination in Cas9. Nat Catal, 6, 2023
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