8CVW
| 20ns Temperature-Jump (Dark2) XFEL structure of Lysozyme | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-18 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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8CWF
| 200us Temperature-Jump (Light) XFEL structure of Lysozyme Bound to N,N'-diacetylchitobiose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-19 | Release date: | 2022-06-22 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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8CW5
| 200us Temperature-Jump (Light) XFEL structure of Lysozyme | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-18 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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8CWC
| 20ns Temperature-Jump (Light) XFEL structure of Lysozyme Bound to N,N'-diacetylchitobiose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Wolff, A.M, Thompson, M.C, Fraser, J.S, Nango, E. | Deposit date: | 2022-05-19 | Release date: | 2022-06-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography. Nat.Chem., 15, 2023
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6SIE
| Crystal structure of the C-lobe of drosophila Arc 2 | Descriptor: | Activity-regulated cytoskeleton associated protein 2, SULFATE ION | Authors: | Hallin, E.I, Kursula, P. | Deposit date: | 2019-08-09 | Release date: | 2019-08-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal and solution structures reveal oligomerization of individual capsid homology domains of Drosophila Arc. Plos One, 16, 2021
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8G69
| Wildtype PTP1b in complex with DES5743 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G67
| Wildtype PTP1b in complex with DES4884 | Descriptor: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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5V2S
| Crystal structure of glycoprotein B from Herpes Simplex Virus type I | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein B | Authors: | Cooper, R.S, Heldwein, E.E. | Deposit date: | 2017-03-06 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural basis for membrane anchoring and fusion regulation of the herpes simplex virus fusogen gB. Nat. Struct. Mol. Biol., 25, 2018
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8G6A
| Wildtype PTP1b in complex with DES6016 | Descriptor: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8QYO
| Human proteasome 20S core particle | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Schulman, B.A, Hanna, J.W, Harper, J.W, Adolf, F, Du, J, Rawson, S.D, Walsh Jr, R.M, Goodall, E.A. | Deposit date: | 2023-10-26 | Release date: | 2024-02-21 | Last modified: | 2024-08-28 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Visualizing chaperone-mediated multistep assembly of the human 20S proteasome. Nat.Struct.Mol.Biol., 31, 2024
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1FT8
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2HVX
| Discovery of Potent, Orally Active, Nonpeptide Inhibitors of Human Mast Cell Chymase by Using Structure-Based Drug Design | Descriptor: | Chymase, [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID | Authors: | Greco, M.N, Hawkins, M.J, Powell, E.T, Almond, H.R, de Garavilla, L, Wang, Y, Minor, L.A, Wells, G.I, Di Cera, E, Cantwell, A.M, Savvides, S.N, Damiano, B.P, Maryanoff, B.E. | Deposit date: | 2006-07-31 | Release date: | 2007-06-12 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of potent, selective, orally active, nonpeptide inhibitors of human mast cell chymase. J.Med.Chem., 50, 2007
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6ZL1
| Crystal structure of human serum albumin in complex with the MCL-1 neutralizing Alphabody CMPX-383B | Descriptor: | Albumin, CMPX-383B | Authors: | Pannecoucke, E, Savvides, S.N, Desmet, J, Lasters, I. | Deposit date: | 2020-06-30 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.272 Å) | Cite: | Cell-penetrating Alphabody protein scaffolds for intracellular drug targeting. Sci Adv, 7, 2021
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1A4K
| DIELS ALDER CATALYTIC ANTIBODY WITH TRANSITION STATE ANALOGUE | Descriptor: | ANTIBODY FAB, CADMIUM ION, [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID | Authors: | Spiller, B.W, Romesburg, F.E, Schultz, P.G, Stevens, R.C. | Deposit date: | 1998-01-30 | Release date: | 1998-05-13 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Immunological origins of binding and catalysis in a Diels-Alderase antibody. Science, 279, 1998
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8Q8O
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6G7A
| Crystal structure of human carbonic anhydrase isozyme XII 2-(benzylamino)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide, Carbonic anhydrase 12, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2018-04-05 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases. Eur J Med Chem, 156, 2018
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8G68
| Wildtype PTP1b in complex with DES5742 | Descriptor: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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8G65
| Wildtype PTP1b in complex with DES4799 | Descriptor: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | Deposit date: | 2023-02-14 | Release date: | 2023-04-26 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography. J.Chem.Inf.Model., 63, 2023
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5O8F
| Structure of a chimaeric beta3-alpha5 GABAA receptor in complex with nanobody Nb25 and pregnanolone | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit beta-3,Gamma-aminobutyric acid receptor subunit alpha-5,Gamma-aminobutyric acid receptor subunit alpha-5, Nanobody Nb25, ... | Authors: | Miller, P.S, Scott, S, Masiulis, S, De Colibus, L, Pardon, E, Steyaert, J, Aricescu, A.R. | Deposit date: | 2017-06-13 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural basis for GABAA receptor potentiation by neurosteroids. Nat. Struct. Mol. Biol., 24, 2017
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4HHE
| Quinolinate synthase from Pyrococcus furiosus | Descriptor: | CHLORIDE ION, Quinolinate synthase A | Authors: | Soriano, E.V, Zhang, Y, Settembre, E.C, Colabroy, K, Sanders, J.M, Dorrestein, P.C, Begley, T.P, Ealick, S.E. | Deposit date: | 2012-10-09 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.797 Å) | Cite: | Active-site models for complexes of quinolinate synthase with substrates and intermediates. Acta Crystallogr.,Sect.D, 69, 2013
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4Y7L
| T6SS protein TssM C-terminal domain (869-1107) from EAEC | Descriptor: | GLYCEROL, Type VI secretion protein IcmF, ZINC ION | Authors: | Nguyen, V.S, Spinelli, S, Durand, E, Roussel, A, Cambillau, C. | Deposit date: | 2015-02-15 | Release date: | 2015-08-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Biogenesis and structure of a type VI secretion membrane core complex. Nature, 523, 2015
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8R4X
| Structure of Chitinase-3-like protein 1 in complex with inhibitor 30 | Descriptor: | (2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nowak, E, Napiorkowska-Gromadzka, A, Nowotny, M. | Deposit date: | 2023-11-14 | Release date: | 2024-03-13 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1. J.Med.Chem., 67, 2024
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8S55
| RNA polymerase II early elongation complex bound to TFIIE and TFIIF - state a (composite structure) | Descriptor: | DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit RPB11-a, DNA-directed RNA polymerase II subunit RPB3, ... | Authors: | Zhan, Y, Grabbe, F, Oberbeckmann, E, Dienemann, C, Cramer, P. | Deposit date: | 2024-02-22 | Release date: | 2024-04-17 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Three-step mechanism of promoter escape by RNA polymerase II. Mol.Cell, 84, 2024
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5SVR
| Crystal structure of the ATP-gated human P2X3 ion channel bound to competitive antagonist A-317491 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid, MAGNESIUM ION, ... | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | Deposit date: | 2016-08-07 | Release date: | 2016-10-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature, 538, 2016
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1AGF
| ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKRYKL-5R MUTATION) | Descriptor: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKRYKL - 5R MUTATION) | Authors: | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | Deposit date: | 1997-03-24 | Release date: | 1997-06-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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