6DAJ
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![BU of 6daj by Molmil](/molmil-images/mine/6daj) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLUTAMINE, GLYCEROL, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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1YIH
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![BU of 1yih by Molmil](/molmil-images/mine/1yih) | T-to-T(High) quaternary transitions in human hemoglobin: betaP100A oxy (2.2MM IHP, 20% PEG) (1 test set) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | Deposit date: | 2005-01-11 | Release date: | 2005-01-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
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1Y2Z
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![BU of 1y2z by Molmil](/molmil-images/mine/1y2z) | |
7TBD
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![BU of 7tbd by Molmil](/molmil-images/mine/7tbd) | Crystal structure of Plasmepsin X from Plasmodium vivax in complex with WM382 | Descriptor: | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Hodder, A.N, Christensen, J.B, Scally, S.W, Cowman, A.F. | Deposit date: | 2021-12-21 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax. Structure, 30, 2022
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1Y3V
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![BU of 1y3v by Molmil](/molmil-images/mine/1y3v) | Trypsin Inhibitor Complex | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ... | Authors: | Fokkens, J, Klebe, G. | Deposit date: | 2004-11-26 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A simple protocol to estimate differences in protein binding affinity for enantiomers without prior resolution of racemates. Angew.Chem.Int.Ed.Engl., 45, 2006
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7TBB
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![BU of 7tbb by Molmil](/molmil-images/mine/7tbb) | Crystal structure of Plasmepsin X from Plasmodium falciparum | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, GLYCEROL, ... | Authors: | Christensen, J.B, Hodder, A.N, Dietrich, M.H, Scally, S.W, Cowman, A.F. | Deposit date: | 2021-12-21 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Basis for drug selectivity of plasmepsin IX and X inhibition in Plasmodium falciparum and vivax. Structure, 30, 2022
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6D5Y
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![BU of 6d5y by Molmil](/molmil-images/mine/6d5y) | Crystal structure of ERK2 G169D mutant | Descriptor: | Mitogen-activated protein kinase 1 | Authors: | Yin, J, Jaiswal, B.S, Wang, W. | Deposit date: | 2018-04-19 | Release date: | 2019-02-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | ERK Mutations and Amplification Confer Resistance to ERK-Inhibitor Therapy. Clin. Cancer Res., 24, 2018
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1Y1C
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![BU of 1y1c by Molmil](/molmil-images/mine/1y1c) | Solution structure of Anemonia elastase inhibitor analogue | Descriptor: | Elastase inhibitor | Authors: | Hemmi, H, Kumazaki, T, Yoshizawa-Kumagaye, K, Nishiuchi, Y, Yoshida, T, Ohkubo, T, Kobayashi, Y. | Deposit date: | 2004-11-18 | Release date: | 2005-07-19 | Last modified: | 2021-11-10 | Method: | SOLUTION NMR | Cite: | Structural and Functional Study of an Anemonia Elastase Inhibitor, a "Nonclassical" Kazal-Type Inhibitor from Anemonia sulcata Biochemistry, 44, 2005
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7SPT
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![BU of 7spt by Molmil](/molmil-images/mine/7spt) | Crystal structure of exofacial state human glucose transporter GLUT3 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Solute carrier family 2, facilitated glucose transporter member 3, ... | Authors: | Wang, N, Jiang, X, Yan, N. | Deposit date: | 2021-11-03 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Molecular basis for inhibiting human glucose transporters by exofacial inhibitors. Nat Commun, 13, 2022
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7SV2
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![BU of 7sv2 by Molmil](/molmil-images/mine/7sv2) | Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hsu, M, Johnson, E.F. | Deposit date: | 2021-11-18 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structural characterization of the homotropic cooperative binding of azamulin to human cytochrome P450 3A5. J.Biol.Chem., 298, 2022
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7SPS
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![BU of 7sps by Molmil](/molmil-images/mine/7sps) | Crystal structure of human glucose transporter GLUT3 bound with exofacial inhibitor SA47 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Solute carrier family 2, facilitated glucose transporter member 3, ... | Authors: | Wang, N, Jiang, X, Yan, N. | Deposit date: | 2021-11-03 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular basis for inhibiting human glucose transporters by exofacial inhibitors. Nat Commun, 13, 2022
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6DAB
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![BU of 6dab by Molmil](/molmil-images/mine/6dab) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAL
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![BU of 6dal by Molmil](/molmil-images/mine/6dal) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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7SPE
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![BU of 7spe by Molmil](/molmil-images/mine/7spe) | |
7SPG
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![BU of 7spg by Molmil](/molmil-images/mine/7spg) | Crystal structure of sperm whale myoglobin variant sMb13(pCaaF) in space group P212121 | Descriptor: | CHLORIDE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Bacik, J.P, Fasan, R, Ando, N. | Deposit date: | 2021-11-02 | Release date: | 2022-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Tuning Enzyme Thermostability via Computationally Guided Covalent Stapling and Structural Basis of Enhanced Stabilization. Biochemistry, 61, 2022
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7SPH
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![BU of 7sph by Molmil](/molmil-images/mine/7sph) | Crystal structure of sperm whale myoglobin variant sMb13(pCaaF) in space group P21 | Descriptor: | Myoglobin, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Bacik, J.P, Fasan, R, Ando, N. | Deposit date: | 2021-11-02 | Release date: | 2022-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Tuning Enzyme Thermostability via Computationally Guided Covalent Stapling and Structural Basis of Enhanced Stabilization. Biochemistry, 61, 2022
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7SPF
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![BU of 7spf by Molmil](/molmil-images/mine/7spf) | Crystal structure of sperm whale myoglobin variant sMb5(pCaaF) | Descriptor: | Myoglobin, NITRATE ION, OXYGEN MOLECULE, ... | Authors: | Bacik, J.P, Fasan, R, Ando, N. | Deposit date: | 2021-11-02 | Release date: | 2022-06-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Tuning Enzyme Thermostability via Computationally Guided Covalent Stapling and Structural Basis of Enhanced Stabilization. Biochemistry, 61, 2022
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6D96
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![BU of 6d96 by Molmil](/molmil-images/mine/6d96) | |
6DD4
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![BU of 6dd4 by Molmil](/molmil-images/mine/6dd4) | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-05-09 | Release date: | 2018-05-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor To Be Published
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1YG5
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![BU of 1yg5 by Molmil](/molmil-images/mine/1yg5) | T-To-T(High) quaternary transitions in human hemoglobin: betaW37H OXY (2MM IHP, 20% PEG) (10 test sets) | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, OXYGEN MOLECULE, ... | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | Deposit date: | 2005-01-04 | Release date: | 2005-01-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions. Biochemistry, 44, 2005
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1Y0D
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1YIK
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![BU of 1yik by Molmil](/molmil-images/mine/1yik) | Structure of Hen egg white lysozyme soaked with Cu-cyclam | Descriptor: | 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II), ACETATE ION, CHLORIDE ION, ... | Authors: | Hunter, T.M, McNae, I.W, Liang, X, Bella, J, Parsons, S, Walkinshaw, M.D, Sadler, P.J. | Deposit date: | 2005-01-12 | Release date: | 2005-02-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Protein recognition of macrocycles: binding of anti-HIV metallocyclams to lysozyme Proc.Natl.Acad.Sci.Usa, 102, 2005
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1Y38
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![BU of 1y38 by Molmil](/molmil-images/mine/1y38) | Crystal structure of the complex formed between phospholipase A2 dimer and glycerophosphate at 2.4 A resolution | Descriptor: | Phospholipase A2 VRV-PL-VIIIa, SN-GLYCEROL-3-PHOSPHATE, SODIUM ION, ... | Authors: | Singh, N, Jabeen, T, Sharma, S, Singh, T.P. | Deposit date: | 2004-11-24 | Release date: | 2005-05-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal structure of the complex formed between phospholipase A2 dimer and glycerophosphate at 2.4 A resolution To be Published
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1Y0T
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6D45
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![BU of 6d45 by Molmil](/molmil-images/mine/6d45) | L89S Mutant of FeBMb Sperm Whale Myoglobin | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Bhagi-Damodaran, A, Mirts, E.N, Sandoval, B, Lu, Y. | Deposit date: | 2018-04-17 | Release date: | 2018-05-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.779 Å) | Cite: | Heme redox potentials hold the key to reactivity differences between nitric oxide reductase and heme-copper oxidase. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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