6DI4
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5X18
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![BU of 5x18 by Molmil](/molmil-images/mine/5x18) | Crystal structure of Casein kinase I homolog 1 | Descriptor: | Casein kinase I homolog 1, GLYCEROL, MALONIC ACID | Authors: | Kikuchi, M, Shinohara, Y, Ueda, H.R, Umehara, T. | Deposit date: | 2017-01-25 | Release date: | 2017-10-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Temperature-Sensitive Substrate and Product Binding Underlie Temperature-Compensated Phosphorylation in the Clock Mol. Cell, 67, 2017
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4Q1X
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![BU of 4q1x by Molmil](/molmil-images/mine/4q1x) | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ASPARTYL PROTEASE, GLYCEROL, ... | Authors: | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | Deposit date: | 2014-04-04 | Release date: | 2015-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease. J.Am.Chem.Soc., 136, 2014
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5WZS
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![BU of 5wzs by Molmil](/molmil-images/mine/5wzs) | Crystal structure of human secreted phospholipase A2 group IIE with Compound 8 | Descriptor: | 2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
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7MRI
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![BU of 7mri by Molmil](/molmil-images/mine/7mri) | Crystal structure of N63T yeast iso-1-cytochrome c | Descriptor: | Cytochrome c isoform 1, HEME C | Authors: | Lei, H, Bowler, B.E, Evenson, G.E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Effect on intrinsic peroxidase activity of substituting coevolved residues from Omega-loop C of human cytochrome c into yeast iso-1-cytochrome c. J.Inorg.Biochem., 232, 2022
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4Q2K
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![BU of 4q2k by Molmil](/molmil-images/mine/4q2k) | Bovine alpha chymotrypsin bound to a cyclic peptide inhibitor, 5b | Descriptor: | (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide, Chymotrypsinogen A | Authors: | Chan, H.Y, Bruning, J.B, Abell, A.D. | Deposit date: | 2014-04-09 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Macrocyclic protease inhibitors with reduced peptide character. Angew.Chem.Int.Ed.Engl., 53, 2014
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6DJ7
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![BU of 6dj7 by Molmil](/molmil-images/mine/6dj7) | HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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5WZV
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![BU of 5wzv by Molmil](/molmil-images/mine/5wzv) | Crystal structure of human secreted phospholipase A2 group IIE with Me-indoxam | Descriptor: | 2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-01-18 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE Sci Rep, 7, 2017
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6LUR
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7MRP
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7MQU
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![BU of 7mqu by Molmil](/molmil-images/mine/7mqu) | The haddock model of GDP KRas in complex with promethazine using NMR chemical shift perturbations | Descriptor: | (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, X, Gorfe, A.A, Putkey, J.P. | Deposit date: | 2021-05-06 | Release date: | 2022-05-11 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Antipsychotic phenothiazine drugs bind to KRAS in vitro. J.Biomol.Nmr, 75, 2021
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5X1T
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![BU of 5x1t by Molmil](/molmil-images/mine/5x1t) | PpkA-294 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PpkA-294 | Authors: | Li, P.P, Ran, T.T, Xu, D.Q, Wang, W.W. | Deposit date: | 2017-01-26 | Release date: | 2018-01-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism. Biochem.J., 475, 2018
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5X1Q
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![BU of 5x1q by Molmil](/molmil-images/mine/5x1q) | PpkA-294 with ATP and MnCl2 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Li, P.P, Ran, T.T, Xu, D.Q, Wang, W.W. | Deposit date: | 2017-01-26 | Release date: | 2018-01-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism. Biochem.J., 475, 2018
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5X1S
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![BU of 5x1s by Molmil](/molmil-images/mine/5x1s) | PpkA-294 with Amppcp | Descriptor: | GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, PpkA | Authors: | Li, P.P, Ran, T.T, Xu, D.Q, Wang, W.W. | Deposit date: | 2017-01-26 | Release date: | 2018-01-31 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism. Biochem.J., 475, 2018
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7MU7
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![BU of 7mu7 by Molmil](/molmil-images/mine/7mu7) | Ask1 bound to compound 3 | Descriptor: | 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2021-05-14 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.298 Å) | Cite: | Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo To Be Published
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6KAE
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![BU of 6kae by Molmil](/molmil-images/mine/6kae) | Crosslinked alpha(Fe-CO)-beta(Ni) human hemoglobin A in the T quaternary structure at 95 K: Light | Descriptor: | BUT-2-ENEDIAL, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-06-21 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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6DH1
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![BU of 6dh1 by Molmil](/molmil-images/mine/6dh1) | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass1 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.971 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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6KAO
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![BU of 6kao by Molmil](/molmil-images/mine/6kao) | Carbonmonoxy human hemoglobin C in the R quaternary structure at 95 K: Dark | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-06-23 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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6KAR
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![BU of 6kar by Molmil](/molmil-images/mine/6kar) | Carbonmonoxy human hemoglobin C in the R quaternary structure at 140 K: Light | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | Deposit date: | 2019-06-24 | Release date: | 2020-02-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Direct observation of ligand migration within human hemoglobin at work. Proc.Natl.Acad.Sci.USA, 117, 2020
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7VLE
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![BU of 7vle by Molmil](/molmil-images/mine/7vle) | Oxy-deoxy intermediate of V2 hemoglobin at 55% oxygen saturation | Descriptor: | Extracellular A1 globin, Extracellular A2 globin, Extracellular B1 globin, ... | Authors: | Numoto, N, Onoda, S, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | Deposit date: | 2021-10-02 | Release date: | 2022-05-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structures of oxygen dissociation intermediates of 400 kDa V2 hemoglobin provide coarse snapshots of the protein allostery. Biophys Physicobio., 19, 2022
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6BG2
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![BU of 6bg2 by Molmil](/molmil-images/mine/6bg2) | |
7VV9
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5WDZ
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7VVG
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6DIF
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![BU of 6dif by Molmil](/molmil-images/mine/6dif) | Wild-type HIV-1 protease in complex with tipranavir | Descriptor: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | Deposit date: | 2018-05-23 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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