8R9S
 
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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6Q48
 | | CDK2 in complex with FragLite7 | | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4H
 | | CDK2 in complex with FragLite36 | | Descriptor: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6PTF
 | | Crystal Structure of CobT from Methanocaldococcus jannaschii in Apo State | | Descriptor: | UPF0284 protein MJ1598 | | Authors: | Schwarzwalder, A.H, Jeter, V.L, Vecellio, A.A, Erpenbach, E, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2019-07-15 | | Release date: | 2020-07-22 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Structural studies of the phosphoribosyltransferase involved in cobamide biosynthesis in methanogenic archaea and cyanobacteria.
Sci Rep, 12, 2022
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1L2U
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6Q0V
 | | Structure of DDB1-DDA1-DCAF15 complex bound to tasisulam and RBM39 | | Descriptor: | DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1, ... | | Authors: | Faust, T, Yoon, H, Nowak, R.P, Donovan, K.A, Li, Z, Cai, Q, Eleuteri, N.A, Zhang, T, Gray, N.S, Fischer, E.S. | | Deposit date: | 2019-08-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural complementarity facilitates E7820-mediated degradation of RBM39 by DCAF15.
Nat.Chem.Biol., 16, 2020
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6Q4A
 | | CDK2 in complex with FragLite14 | | Descriptor: | 5-iodanylpyrimidine, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4I
 | | CDK2 in complex with FragLite35 | | Descriptor: | 2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4C
 | | CDK2 in complex with FragLite16 | | Descriptor: | 4-bromanyl-1,8-naphthyridine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4F
 | | CDK2 in complex with FragLite32 | | Descriptor: | Cyclin-dependent kinase 2, PYRIDINE-2,6-DIAMINE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6PU6
 | | CobT from Methanocaldococcus jannaschii in complex with Alpha-Ribozole 5'-Phosphate, Nicotinic Acid, and Nicotinic Acid Mononucleotide | | Descriptor: | ALPHA-RIBAZOLE-5'-PHOSPHATE, NICOTINATE MONONUCLEOTIDE, NICOTINIC ACID, ... | | Authors: | Schwarzwalder, A.H, Jeter, V.L, Vecellio, A.A, Erpenbach, E, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2019-07-17 | | Release date: | 2020-07-22 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.293 Å) | | Cite: | Structural studies of the phosphoribosyltransferase involved in cobamide biosynthesis in methanogenic archaea and cyanobacteria.
Sci Rep, 12, 2022
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6Q4E
 | | CDK2 in complex with FragLite33 | | Descriptor: | 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4K
 | | CDK2 in complex with FragLite38 | | Descriptor: | (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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1I5O
 | | CRYSTAL STRUCTURE OF MUTANT R105A OF E. COLI ASPARTATE TRANSCARBAMOYLASE | | Descriptor: | ASPARTATE TRANSCARBAMOYLASE CATALYTIC CHAIN, ASPARTATE TRANSCARBAMOYLASE REGULATORY CHAIN, N-(PHOSPHONACETYL)-L-ASPARTIC ACID, ... | | Authors: | Macol, C.P, Tsuruta, H, Stec, B, Kantrowitz, E.R. | | Deposit date: | 2001-02-28 | | Release date: | 2001-05-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Direct structural evidence for a concerted allosteric transition in Escherichia coli aspartate transcarbamoylase.
Nat.Struct.Biol., 8, 2001
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6Q3F
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6QF8
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6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6QFP
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6QH2
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7ZU9
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6FNX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-05 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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5XGO
 | | The Ferritin E-Domain: Toward Understanding Its Role in Protein Cage Assembly Through the Crystal Structure of a Maxi-/Mini-Ferritin Chimera | | Descriptor: | CHLORIDE ION, DNA protection during starvation protein,Bacterioferritin | | Authors: | Cornell, T.A, Srivastava, Y, Jauch, R, Fan, R, Orner, B.P. | | Deposit date: | 2017-04-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The Crystal Structure of a Maxi/Mini-Ferritin Chimera Reveals Guiding Principles for the Assembly of Protein Cages.
Biochemistry, 56, 2017
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8QM0
 | | Crystal structure of the pneumococcal Substrate-binding protein AmiA in complex with Peptide 5 | | Descriptor: | ALA-LYS-THR-ILE-LYS-ILE-THR-GLN-THR-ARG, Oligopeptide-binding protein AmiA | | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | | Deposit date: | 2023-09-20 | | Release date: | 2024-05-22 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci.
Plos Pathog., 20, 2024
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2ORU
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