1Y3X
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![BU of 1y3x by Molmil](/molmil-images/mine/1y3x) | TRYPSIN INHIBITOR COMPLEX | Descriptor: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE, CALCIUM ION, Trypsinogen, ... | Authors: | Fokkens, J, Klebe, G. | Deposit date: | 2004-11-26 | Release date: | 2005-12-06 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 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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6D4G
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![BU of 6d4g by Molmil](/molmil-images/mine/6d4g) | N-GTPase domain of p190RhoGAP-A | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Rho GTPase-activating protein 35 | Authors: | Stiegler, A.L, Boggon, T.J. | Deposit date: | 2018-04-18 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The N-Terminal GTPase Domain of p190RhoGAP Proteins Is a PseudoGTPase. Structure, 26, 2018
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1Y4B
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6D6E
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![BU of 6d6e by Molmil](/molmil-images/mine/6d6e) | Triclinic lysozyme (295 K) in the presence of 47% xylose | Descriptor: | Lysozyme C, NITRATE ION | Authors: | Juers, D.H. | Deposit date: | 2018-04-20 | Release date: | 2018-09-19 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order. Acta Crystallogr D Struct Biol, 74, 2018
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1Y5J
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1Y59
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![BU of 1y59 by Molmil](/molmil-images/mine/1y59) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | Descriptor: | 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, GLYCEROL, ... | Authors: | Di Fenza, A, Heine, A, Klebe, G. | Deposit date: | 2004-12-02 | Release date: | 2005-12-13 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions Chemmedchem, 2, 2007
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1Y5U
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![BU of 1y5u by Molmil](/molmil-images/mine/1y5u) | Dianhydrosugar-based benzamidine, factor Xa specific inhibitor in complex with bovine trypsin mutant | Descriptor: | 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Di Fenza, A, Heine, A, Klebe, G. | Deposit date: | 2004-12-03 | Release date: | 2005-12-13 | Last modified: | 2021-11-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Understanding binding selectivity toward trypsin and factor Xa: the role of aromatic interactions Chemmedchem, 2, 2007
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1Y62
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![BU of 1y62 by Molmil](/molmil-images/mine/1y62) | A 2.4 crystal structure of conkunitzin-S1, a novel Kunitz-fold cone snail neurotoxin. | Descriptor: | Conkunitzin-S1, SULFATE ION | Authors: | Dy, C.Y, Buczek, P, Horvath, M.P. | Deposit date: | 2004-12-03 | Release date: | 2005-07-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure of conkunitzin-S1, a neurotoxin and Kunitz-fold disulfide variant from cone snail. Acta Crystallogr.,Sect.D, 62, 2006
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6DH5
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![BU of 6dh5 by Molmil](/molmil-images/mine/6dh5) | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)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 (2.008 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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6DHC
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![BU of 6dhc by Molmil](/molmil-images/mine/6dhc) | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Mesecar, A.D, Lendy, E.K. | Deposit date: | 2018-05-19 | Release date: | 2018-07-25 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand. Bioorg. Med. Chem. Lett., 28, 2018
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6DHS
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![BU of 6dhs by Molmil](/molmil-images/mine/6dhs) | Structure of hnRNP H qRRM1,2 | Descriptor: | Heterogeneous nuclear ribonucleoprotein H | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-21 | Release date: | 2018-09-12 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Differential Conformational Dynamics Encoded by the Inter-qRRM linker of hnRNP H. J. Am. Chem. Soc., 2018
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1Y6O
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![BU of 1y6o by Molmil](/molmil-images/mine/1y6o) | Crystal structure of disulfide engineered porcine pancreatic phospholipase A2 to group-X isozyme in complex with inhibitor MJ33 and phosphate ions | Descriptor: | 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE, CALCIUM ION, PHOSPHATE ION, ... | Authors: | Yu, B.Z, Pan, Y.H, Jassen, M.J.W, Bahnson, B.J, Jain, M.K. | Deposit date: | 2004-12-06 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kinetic and structural properties of disulfide engineered phospholipase a(2): insight into the role of disulfide bonding patterns. Biochemistry, 44, 2005
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7SSB
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![BU of 7ssb by Molmil](/molmil-images/mine/7ssb) | Co-structure of PKG1 regulatory domain with compound 33 | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | Authors: | Fischmann, T.O. | Deposit date: | 2021-11-10 | Release date: | 2022-08-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha. J.Med.Chem., 65, 2022
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7T1K
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![BU of 7t1k by Molmil](/molmil-images/mine/7t1k) | Crystal structure of a superbinder Fes SH2 domain (sFes1) in complex with a high affinity phosphopeptide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MALONATE ION, ... | Authors: | Martyn, G.D, Singer, A.U, Veggiani, G, Kurinov, I, Sicheri, F, Sidhu, S.S. | Deposit date: | 2021-12-02 | Release date: | 2022-08-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Engineered SH2 Domains for Targeted Phosphoproteomics. Acs Chem.Biol., 17, 2022
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6D6F
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6DC0
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1YAZ
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![BU of 1yaz by Molmil](/molmil-images/mine/1yaz) | AZIDE-BOUND YEAST CU(II)/ZN SUPEROXIDE DISMUTASE ROOM TEMPERATURE (298K) STRUCTURE | Descriptor: | AZIDE ION, COPPER (II) ION, PROTEIN (CU/ZN SUPEROXIDE DISMUTASE), ... | Authors: | Hart, P.J, Balbirnie, M.M, Ogihara, N.L, Nersissian, A.M, Weiss, M.S, Valentine, J.S, Eisenberg, D. | Deposit date: | 1998-12-23 | Release date: | 2000-01-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A structure-based mechanism for copper-zinc superoxide dismutase. Biochemistry, 38, 1999
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7SW4
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![BU of 7sw4 by Molmil](/molmil-images/mine/7sw4) | MicroED structure of proteinase K from a 540 nm thick lamella measured at 200 kV | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Unge, J, Hattne, J, Gonen, T. | Deposit date: | 2021-11-19 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.4 Å) | Cite: | Benchmarking the ideal sample thickness in cryo-EM. Proc.Natl.Acad.Sci.USA, 118, 2021
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6D71
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![BU of 6d71 by Molmil](/molmil-images/mine/6d71) | Crystal Structure of the Human Miro1 N-terminal GTPase bound to GTP | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mitochondrial Rho GTPase 1 | Authors: | Smith, K.P, Focia, P.J, Rice, S.E, Freymann, D.M. | Deposit date: | 2018-04-23 | Release date: | 2019-10-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7180779 Å) | Cite: | Insight into human Miro1/2 domain organization based on the structure of its N-terminal GTPase. J.Struct.Biol., 212, 2020
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7SW9
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![BU of 7sw9 by Molmil](/molmil-images/mine/7sw9) | MicroED structure of proteinase K from a 170 nm thick lamella measured at 300 kV | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Unge, J, Hattne, J, Gonen, T. | Deposit date: | 2021-11-19 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.1 Å) | Cite: | Benchmarking the ideal sample thickness in cryo-EM. Proc.Natl.Acad.Sci.USA, 118, 2021
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7T1L
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![BU of 7t1l by Molmil](/molmil-images/mine/7t1l) | Crystal structure of a superbinder Fes SH2 domain (sFesS) in complex with a high affinity phosphopeptide | Descriptor: | CHLORIDE ION, SODIUM ION, Synthetic phosphotyrosine-containing Ezrin-derived peptide, ... | Authors: | Martyn, G.D, Singer, A.U, Veggiani, G, Kurinov, I, Sicheri, F, Sidhu, S.S. | Deposit date: | 2021-12-02 | Release date: | 2022-08-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Engineered SH2 Domains for Targeted Phosphoproteomics. Acs Chem.Biol., 17, 2022
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7SVY
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![BU of 7svy by Molmil](/molmil-images/mine/7svy) | MicroED structure of proteinase K from a 130 nm thick lamella measured at 120 kV | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Unge, J, Hattne, J, Gonen, T. | Deposit date: | 2021-11-19 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.3 Å) | Cite: | Benchmarking the ideal sample thickness in cryo-EM. Proc.Natl.Acad.Sci.USA, 118, 2021
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1YE2
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![BU of 1ye2 by Molmil](/molmil-images/mine/1ye2) | T-To-T(High) quaternary transitions in human hemoglobin: betaY35F oxy (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: | 2004-12-27 | Release date: | 2005-01-04 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 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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7SWB
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![BU of 7swb by Molmil](/molmil-images/mine/7swb) | MicroED structure of proteinase K from a 360 nm thick lamella measured at 300 kV | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Unge, J, Hattne, J, Gonen, T. | Deposit date: | 2021-11-19 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.05 Å) | Cite: | Benchmarking the ideal sample thickness in cryo-EM. Proc.Natl.Acad.Sci.USA, 118, 2021
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7SW2
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![BU of 7sw2 by Molmil](/molmil-images/mine/7sw2) | MicroED structure of proteinase K from a 130 nm thick lamella measured at 200 kV | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Clabbers, M.T.B, Unge, J, Hattne, J, Gonen, T. | Deposit date: | 2021-11-19 | Release date: | 2022-09-07 | Last modified: | 2023-10-18 | Method: | ELECTRON CRYSTALLOGRAPHY (1.95 Å) | Cite: | Benchmarking the ideal sample thickness in cryo-EM. Proc.Natl.Acad.Sci.USA, 118, 2021
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