7R8Z
 
 | | Ancestral protein AncEn of Phosphomethylpyrimidine kinases family | | Descriptor: | BETA-MERCAPTOETHANOL, D(-)-TARTARIC ACID, Phosphomethylpyrimidine Kinase | | Authors: | Munoz, S, Fuentes-Ugarte, N, Maturana, P, Gonzalez-Ordenes, F, Cea, P, Castro-Fernandez, V. | | Deposit date: | 2021-06-27 | | Release date: | 2022-06-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Deciphering Structural Traits for Thermal and Kinetic Stability across Protein Family Evolution through Ancestral Sequence Reconstruction
Mol.Biol.Evol., 41, 2024
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8T48
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7ZFY
 | | BRD4 in complex with PepLite-Gly | | Descriptor: | 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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5TW8
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6RB0
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8TCV
 | | Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic acid | | Descriptor: | 4-bromobenzene-1,3-dicarboxylic acid, Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2023-07-02 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J.Chem.Inf.Model., 64, 2024
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6FNF
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with NVP-BHG712 | | Descriptor: | 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-02-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.556 Å) | | Cite: | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
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8TEB
 | | Structure of MKbur | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Peat, T.S, Newman, J, Esquirol, L, Nebl, T, Scott, C, Vickers, C, Sainsbury, F. | | Deposit date: | 2023-07-06 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii.
Acta Crystallogr D Struct Biol, 80, 2024
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7MWK
 | | Crystal structure of MBD2 with DNA | | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*AP*(MC)P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | | Authors: | Liu, K, Dong, A, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-17 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.453 Å) | | Cite: | Crystal structure of MBD2 with DNA
To Be Published
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6ZNV
 | | Protein polybromo-1 (PB1 BD2) Bound To DP28 | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol, ACETATE ION, ... | | Authors: | Preuss, F, Mathea, S, Chatterjee, D, Wanior, M, Joerger, A.C, Knapp, S. | | Deposit date: | 2020-07-06 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
J.Med.Chem., 63, 2020
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6FNK
 | | Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with a pyrazolo[3,4-d]pyrimidine fragment of NVP-BHG712 | | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine, Ephrin type-B receptor 4 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-02-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.049 Å) | | Cite: | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
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6ZNY
 | | 1.50 A resolution 3-methylcatechol (3-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZPT
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8TG7
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6FNS
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6CQD
 | | Crystal structure of HPK1 in complex with ATP analogue (AMPPNP) | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Wu, P, Lehoux, I, Franke, Y, Mortara, K, Wang, W. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Hematopoietic Progenitor Kinase-1 Structure in a Domain-Swapped Dimer.
Structure, 27, 2019
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7MWM
 | | Crystal structure of MBD2 with DNA | | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*A)-R(P*(5MC))-D(P*GP*TP*TP*GP*GP*C)-3'), Methyl-CpG-binding domain protein 2, UNKNOWN ATOM OR ION | | Authors: | Liu, K, Dong, A, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-17 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Crystal structure of MBD2 with DNA
To Be Published
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6ZO2
 | | 1.65 A resolution 4,5-dimethylcatechol (4,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6RBS
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8T4V
 | | Crystal structure of compound 1 bound to K-Ras(G12D) | | Descriptor: | 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Zhang, Z, Zheng, Q, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2023-06-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Strain-release alkylation of Asp12 enables mutant selective targeting of K-Ras-G12D.
Nat.Chem.Biol., 2024
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7ZFO
 | | BRD4 in complex with FragLite28 | | Descriptor: | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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5HKX
 | | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CBL, SODIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution
To be published
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6RBZ
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6CQP
 | | High resolution crystal structure of FtsY-NG domain of E. coli | | Descriptor: | GLYCEROL, SODIUM ION, Signal recognition particle receptor FtsY | | Authors: | Faoro, C, Ataide, S.F. | | Deposit date: | 2018-03-15 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.446 Å) | | Cite: | Discovery of fragments that target key interactions in the signal recognition particle (SRP) as potential leads for a new class of antibiotics.
PLoS ONE, 13, 2018
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5TY8
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | | Deposit date: | 2016-11-18 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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