3NWQ
 
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4EP2
 | | Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate RT-RH | | Descriptor: | GLYCEROL, PHOSPHATE ION, protease, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-04-16 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease.
Protein Sci., 21, 2012
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6F4H
 | | Crystal structure of the Drosophila melanogaster SNF/U1-SL2 complex | | Descriptor: | CITRATE ANION, U1 small nuclear ribonucleoprotein A, U1-SL2 | | Authors: | Weber, G, Holton, N, Hall, K.B, DeKoster, G, Wahl, M.C. | | Deposit date: | 2017-11-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular principles underlying dual RNA specificity in the Drosophila SNF protein.
Nat Commun, 9, 2018
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4ESK
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4E4C
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4EST
 | | CRYSTAL STRUCTURE OF THE COVALENT COMPLEX FORMED BY A PEPTIDYL ALPHA,ALPHA-DIFLUORO-BETA-KETO AMIDE WITH PORCINE PANCREATIC ELASTASE AT 1.78-ANGSTROMS RESOLUTION | | Descriptor: | CALCIUM ION, ELASTASE, INHIBITOR ACE-ALA-PRO-VAI-DIFLUORO-N-PHENYLETHYLACETAMIDE, ... | | Authors: | Takahashi, L.H, Radhakrishnan, R, Rosenfieldjunior, R.E, Meyerjunior, E.F, Trainor, D.A. | | Deposit date: | 1989-05-15 | | Release date: | 1992-04-15 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Crystal Structure of the Covalent Complex Formed by a Peptidyl Alpha,Alpha-Difluoro-Beta-Keto Amide with Porcine Pancreatic Elastase at 1.78-Angstroms Resolution
J.Am.Chem.Soc., 111, 1989
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6F88
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4ETC
 | | Lysozyme, room temperature, 24 kGy dose | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | Boutet, S, Lomb, L, Williams, G, Barends, T, Aquila, A, Doak, R.B, Weierstall, U, DePonte, D, Steinbrener, J, Shoeman, R, Messerschmidt, M, Barty, A, White, T, Kassemeyer, S, Kirian, R, Seibert, M, Montanez, P, Kenney, C, Herbst, R, Hart, P, Pines, J, Haller, G, Gruner, S, Philllip, H, Tate, M, Hromalik, M, Koerner, L, van Bakel, N, Morse, J, Ghonsalves, W, Arnlund, D, Bogan, M, Calemann, C, Fromme, R, Hampton, C, Hunter, M, Johansson, L, Katona, G, Kupitz, C, Liang, M, Martin, A, Nass, K, Redecke, L, Stellato, F, Timneanu, N, Wang, D, Zatsepin, N, Schafer, D, Defever, K, Neutze, R, Fromme, P, Spence, J, Chapman, H, Schlichting, I. | | Deposit date: | 2012-04-24 | | Release date: | 2012-06-13 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | High-resolution protein structure determination by serial femtosecond crystallography.
Science, 337, 2012
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6F9Y
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6FA2
 | | Antibody derived (Abd-5) small molecule binding to KRAS. | | Descriptor: | 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.V.E, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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6FA3
 | | Antibody derived (Abd-6) small molecule binding to KRAS. | | Descriptor: | DIMETHYL SULFOXIDE, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Quevedo, C.E, Cruz-Migoni, A, Ehebauer, M.T, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2017-12-15 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Nat Commun, 9, 2018
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3O4M
 | | Crystal structure of porcine pancreatic phospholipase A2 in complex with 1,2-dihydroxybenzene | | Descriptor: | CALCIUM ION, CATECHOL, Phospholipase A2, ... | | Authors: | Dileep, K.V, Tintu, I, Karthe, P, Mandal, P.K, Haridas, M, Sadasivan, C. | | Deposit date: | 2010-07-27 | | Release date: | 2010-08-25 | | Last modified: | 2011-11-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding to PLA(2) may contribute to the anti-inflammatory activity of catechol
Chem.Biol.Drug Des., 2011
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3NR6
 | | Crystal structure of xenotropic murine leukemia virus-related virus (XMRV) protease | | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Protease p14 | | Authors: | Lubkowski, J, Li, M, Gustchina, A, Zhou, D, Dauter, Z, Wlodawer, A. | | Deposit date: | 2010-06-30 | | Release date: | 2011-02-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structure of XMRV protease differs from the structures of other retropepsins.
Nat.Struct.Mol.Biol., 18, 2011
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3NPL
 | | Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Ener, M, Lee, Y.-T, Goodin, D.B, Winkler, J.R, Gray, H.B, Cheruzel, L. | | Deposit date: | 2010-06-28 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Ru(bpy)2(A-Phen)(K97C) P450 BM3 heme domain, a ruthenium modified P450 BM3 mutant
To be Published
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7EGN
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2021-03-24 | | Release date: | 2021-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450
Acs Catalysis, 11, 2021
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6F0C
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6F2K
 | | Crystal structure of Hen Egg-White Lysozyme co-crystallized in presence of 100 mM Tb-Xo4 and 100 mM potassium phosphate monobasic. | | Descriptor: | CHLORIDE ION, Lysozyme C, TERBIUM(III) ION | | Authors: | Engilberge, S, Riobe, F, Di Pietro, S, Girard, E, Dumont, E, Maury, O. | | Deposit date: | 2017-11-24 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography.
Chemistry, 24, 2018
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3O20
 | | Electron transfer complexes:experimental mapping of the Redox-dependent Cytochrome C electrostatic surface | | Descriptor: | Cytochrome c, HEME C, NITRATE ION | | Authors: | De March, M, De Zorzi, R, Casini, A, Messori, L, Geremia, S, Demitri, N, Gabbiani, C, Guerri, A. | | Deposit date: | 2010-07-22 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nitrate as a probe of cytochrome c surface: crystallographic identification of crucial "hot spots" for protein-protein recognition.
J. Inorg. Biochem., 135, 2014
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6F17
 | | Structure of Mb NMH H64V, V68A mutant resting state | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2017-11-21 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
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4CPS
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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6F19
 | | Structure of Mb NMH H64V, V68A mutant complex with EDA incubated at room temperature for 5 min | | Descriptor: | ETHYL ACETATE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tinzl, M, Hayashi, T, Mori, T, Hilvert, D. | | Deposit date: | 2017-11-21 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Capture and characterization of a reactive haem-carbenoid complex in an artificial metalloenzyme
Nat Catal, 1, 2018
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6ESX
 | | Caulobacter crescentus Trx1 | | Descriptor: | Thioredoxin 1 | | Authors: | Van Molle, I, Wahni, K, Goemans, C.V, Beaufay, F, Collet, J.F, Messens, J. | | Deposit date: | 2017-10-24 | | Release date: | 2018-01-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | An essential thioredoxin is involved in the control of the cell cycle in the bacterium
J. Biol. Chem., 293, 2018
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3O9B
 | | Crystal Structure of wild-type HIV-1 Protease in Complex with kd25 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, ACETATE ION, GLYCEROL, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9L
 | | Design and optimisation of new piperidines as renin inhibitors | | Descriptor: | (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Corminboeuf, O, Bezencon, O, Grisostomi, C, Remen, L, Richard-Bildstein, S, Bur, D, Prade, L, Hess, P, Strickner, P, Treiber, A. | | Deposit date: | 2010-08-04 | | Release date: | 2011-03-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3OAD
 | | Design and optimization of new piperidines as renin inhibitors | | Descriptor: | (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Prade, L. | | Deposit date: | 2010-08-05 | | Release date: | 2010-11-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Design and optimization of new piperidines as renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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