6QFH
 
 | | Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144. | | Descriptor: | 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6 | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
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8GCP
 | | Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein | | Descriptor: | (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Huang, S.M, Xiong, M.Y, Liu, L, Mu, J, Sheng, C, Sun, J. | | Deposit date: | 2023-03-02 | | Release date: | 2024-01-03 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
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9AVN
 | | Crystal Structure of CARD9 coiled-coil K156-K214 bound to Compound 1 | | Descriptor: | (2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid, Caspase recruitment domain-containing protein 9 | | Authors: | Raymond, D.D, Lemke, C.T. | | Deposit date: | 2024-03-04 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.726 Å) | | Cite: | Human genetics guides the discovery of novel CARD9 inhibitors with anti-inflammatory activity in vitro as well as in vivo
To be published
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6QFF
 | | Crystal Structure of Human Kallikrein 6 in complex with GSK144 | | Descriptor: | 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6 | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
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8BEK
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6B25
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7AJZ
 | | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide) | | Descriptor: | 1,2-ETHANEDIOL, L,D-transpeptidase YcbB, NAG-NAM(tetrapeptide), ... | | Authors: | Batuecas, M.T, Hermoso, J.A. | | Deposit date: | 2020-09-29 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with NAG-NAM(tetrapeptide)
To Be Published
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5Y8X
 | | Crystal structure of Bacillus licheniformis Gamma glutamyl transpeptidase with Azaserine | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Kumari, S, Goel, M, Pal, R, Gupta, R. | | Deposit date: | 2017-08-21 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structure of Bacillus licheniformis Gamma glutamyl transpeptidase with Azaserine
To Be Published
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6XEP
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8BVP
 | | Crystal structure of an N-terminal fragment of the effector protein Lpg2504 (SidI) from Legionella pneumophila | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Restriction endonuclease | | Authors: | Machtens, D.A, Willerding, J.M, Eschenburg, S, Reubold, T.F. | | Deposit date: | 2022-12-05 | | Release date: | 2023-05-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the N-terminal domain of the effector protein SidI of Legionella pneumophila reveals a glucosyl transferase domain.
Biochem.Biophys.Res.Commun., 661, 2023
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7YX9
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9EIO
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4ZP5
 | | MAP4K4 in complex with inhibitor | | Descriptor: | 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2015-05-07 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure of MAP4K4 complex
To Be Published
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8P6P
 | | Mycoplasma pneumoniae small ribosomal subunit in chloramphenicol-treated cells | | Descriptor: | 1,4-DIAMINOBUTANE, 16S ribosomal RNA, 23S ribosomal RNA, ... | | Authors: | Schacherl, M, Xue, L, Spahn, C.M.T, Mahamid, J. | | Deposit date: | 2023-05-27 | | Release date: | 2024-11-20 | | Last modified: | 2025-02-26 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into context-dependent inhibitory mechanisms of chloramphenicol in cells.
Nat.Struct.Mol.Biol., 32, 2025
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4R6V
 | | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex with FIIN-3, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR kinase Gate-Keeper Mutations | | Descriptor: | Fibroblast growth factor receptor 4, N-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide, SULFATE ION | | Authors: | Huang, Z, Mohammadi, M. | | Deposit date: | 2014-08-26 | | Release date: | 2014-10-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.353 Å) | | Cite: | Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7B7G
 | | BAZ2A bromodomain in complex with compounds MS04 and B11 | | Descriptor: | 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine, 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | | Deposit date: | 2020-12-10 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.428 Å) | | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing.
Acs Med.Chem.Lett., 13, 2022
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7YXB
 | | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, CLIP peptide, ... | | Authors: | Roske, Y, Abualrous, E.T, Freund, C. | | Deposit date: | 2022-02-15 | | Release date: | 2023-02-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | MHC-II dynamics are maintained in HLA-DR allotypes to ensure catalyzed peptide exchange.
Nat.Chem.Biol., 19, 2023
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5K1Z
 | | Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA | | Descriptor: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol, Aminodeoxyfutalosine nucleosidase | | Authors: | Banco, M.T, Kovalevsky, A.Y, Ronning, D.R. | | Deposit date: | 2016-05-18 | | Release date: | 2016-11-16 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (2.6 Å), X-RAY DIFFRACTION | | Cite: | Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6XTX
 | | CryoEM structure of human CMG bound to ATPgammaS and DNA | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell division control protein 45 homolog, DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), ... | | Authors: | Rzechorzek, N.J, Pellegrini, L. | | Deposit date: | 2020-01-16 | | Release date: | 2020-05-27 | | Last modified: | 2025-07-09 | | Method: | ELECTRON MICROSCOPY (3.29 Å) | | Cite: | CryoEM structures of human CMG-ATP gamma S-DNA and CMG-AND-1 complexes.
Nucleic Acids Res., 48, 2020
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6XVD
 | | Crystal structure of complex of urokinase and a upain-1 variant(W3F) in pH7.4 condition | | Descriptor: | Urokinase-type plasminogen activator, upain-1-W3F | | Authors: | Xue, G.P, Xie, X, Zhou, Y, Yuan, C, Huang, M.D, Jiang, L.G. | | Deposit date: | 2020-01-21 | | Release date: | 2020-02-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Insight to the residue in P2 position prevents the peptide inhibitor from being hydrolyzed by serine proteases.
Biosci.Biotechnol.Biochem., 84, 2020
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8UW9
 | | Structure of AKT1(E17K) with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide, ... | | Authors: | Craven, G.B, Taunton, J. | | Deposit date: | 2023-11-06 | | Release date: | 2024-09-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mutant-selective AKT inhibition through lysine targeting and neo-zinc chelation.
Nature, 637, 2025
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9GPM
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/i | | Descriptor: | 3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Walz, C, Hausch, F. | | Deposit date: | 2024-09-09 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Conformational Plasticity and Binding Affinity Enhancement Controlled by Linker Derivatization in Macrocycles.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6XVK
 | | Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-22 | | Release date: | 2020-05-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6NV9
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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9GPU
 | | The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/k | | Descriptor: | 3-cyclohexyl-23,24-dimethoxy-17-methyl-11,22-dioxa-5-aza-23lambda5,24lambda5-diphospha-2,23lambda5-diphosphapentacyclo[21.2.1.01,18.05,10.018,23]hexacosa-18,24-diene-4,12-quinone, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Meyners, C, Buffa, V, Walz, C, Hausch, F. | | Deposit date: | 2024-09-09 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Conformational Plasticity and Binding Affinity Enhancement Controlled by Linker Derivatization in Macrocycles.
Angew.Chem.Int.Ed.Engl., 64, 2025
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