6Q3B
| CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, 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 (1.11 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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6Q49
| CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{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 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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6Q4G
| CDK2 in complex with FragLite37 | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)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 (0.98 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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1O8Y
| Solution structure of SFTI-1(6,5), an acyclic permutant of the proteinase inhibitor SFTI-1, trans-trans-trans conformer (tt-A) | Descriptor: | CYCLIC TRYPSIN INHIBITOR | Authors: | Marx, U.C, Craik, D.J. | Deposit date: | 2002-12-09 | Release date: | 2003-03-13 | Last modified: | 2011-07-13 | Method: | SOLUTION NMR | Cite: | Enzymatic Cyclization of a Potent Bowman-Birk Protease Inhibitor, Sunflower Trypsin Inhibitor-1, and Solution Structure of an Acyclic Precursor Peptide J.Biol.Chem., 278, 2003
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1KAL
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6QH5
| AP2 clathrin adaptor mu2T156-phosphorylated core in closed conformation | Descriptor: | AP-2 complex subunit alpha, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | Authors: | Wrobel, A.G, Owen, D.J, McCoy, A.J, Evans, P.R. | Deposit date: | 2019-01-15 | Release date: | 2019-09-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Temporal Ordering in Endocytic Clathrin-Coated Vesicle Formation via AP2 Phosphorylation. Dev.Cell, 50, 2019
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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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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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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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6QH6
| AP2 clathrin adaptor core with two cargo peptides in open+ conformation | Descriptor: | AP-2 complex subunit alpha, AP-2 complex subunit beta, AP-2 complex subunit mu, ... | Authors: | Wrobel, A.G, Owen, D.J, McCoy, A.J, Evans, P.R. | Deposit date: | 2019-01-15 | Release date: | 2019-09-04 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | Temporal Ordering in Endocytic Clathrin-Coated Vesicle Formation via AP2 Phosphorylation. Dev.Cell, 50, 2019
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1N4N
| Structure of the Plant Defensin PhD1 from Petunia Hybrida | Descriptor: | floral defensin-like protein 1 | Authors: | Janssen, B.J.C, Schirra, H.J, Lay, F.T, Anderson, M.A, Craik, D.J. | Deposit date: | 2002-11-01 | Release date: | 2003-11-01 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Structure of Petunia hybrida defensin 1, a novel plant defensin with five disulfide bonds Biochemistry, 42, 2003
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1MVI
| N-TYPE CALCIUM CHANNEL BLOCKER, OMEGA-CONOTOXIN MVIIA, NMR, 15 STRUCTURES | Descriptor: | MVIIA | Authors: | Nielsen, K.J, Thomas, L, Lewis, R.J, Alewood, P.F, Craik, D.J. | Deposit date: | 1996-08-02 | Release date: | 1997-08-12 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | A consensus structure for omega-conotoxins with different selectivities for voltage-sensitive calcium channel subtypes: comparison of MVIIA, SVIB and SNX-202. J.Mol.Biol., 263, 1996
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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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1NZ0
| RNASE P PROTEIN FROM THERMOTOGA MARITIMA | Descriptor: | Ribonuclease P protein component, SULFATE ION | Authors: | Kazantsev, A.V, Krivenko, A.A, Harrington, D.J, Carter, R.J, Holbrook, S.R, Adams, P.D, Pace, N.R, Berkeley Structural Genomics Center (BSGC) | Deposit date: | 2003-02-14 | Release date: | 2003-06-24 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | High-resolution structure of RNase P protein from Thermotoga maritima. Proc.Natl.Acad.Sci.USA, 100, 2003
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6QL8
| Cathepsin-K in complex with MIV-711 | Descriptor: | Cathepsin K, NITRATE ION, ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | Authors: | Derbyshire, D.J. | Deposit date: | 2019-01-31 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. To Be Published
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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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1NXE
| A Novel NADH Allosteric Regulator Site is Found on the Surface of the Hexameric Type II Phe383Ala Variant of Citrate Synthase | Descriptor: | Citrate synthase, SULFATE ION | Authors: | Maurus, R, Nguyen, N.T, Stokell, D.J, Ayed, A, Hultin, P.G, Duckworth, H.W, Brayer, G.D. | Deposit date: | 2003-02-10 | Release date: | 2003-04-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Insights into the evolution of allosteric properties. The NADH binding site of hexameric type II citrate synthases. Biochemistry, 42, 2003
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1NW9
| STRUCTURE OF CASPASE-9 IN AN INHIBITORY COMPLEX WITH XIAP-BIR3 | Descriptor: | Baculoviral IAP repeat-containing protein 4, ZINC ION, caspase 9, ... | Authors: | Shiozaki, E.N, Chai, J, Rigotti, D.J, Riedl, S.J, Li, P, Srinivasula, S.M, Alnemri, E.S, Fairman, R, Shi, Y. | Deposit date: | 2003-02-05 | Release date: | 2003-03-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mechanism of XIAP-Mediated Inhibition of Caspase-9 Mol.Cell, 11, 2003
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1NOW
| Human lysosomal beta-hexosaminidase isoform B in complex with (2R,3R,4S,5R)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium Chloride (GalNAc-isofagomine) | Descriptor: | (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Mark, B.L, Mahuran, D.J, Cherney, M.M, Zhao, D, Knapp, S, James, M.N.G. | Deposit date: | 2003-01-16 | Release date: | 2003-04-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of Human beta-hexosaminidase B: Understanding the molecular basis of Sandhoff and Tay-Sachs disease J.Mol.Biol., 327, 2003
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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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1O99
| CRYSTAL STRUCTURE OF THE S62A MUTANT OF PHOSPHOGLYCERATE MUTASE FROM BACILLUS STEAROTHERMOPHILUS COMPLEXED WITH 2-PHOSPHOGLYCERATE | Descriptor: | 2,3-BISPHOSPHOGLYCERATE-INDEPENDENT PHOSPHOGLYCERATE MUTASE, 2-PHOSPHOGLYCERIC ACID, MANGANESE (II) ION, ... | Authors: | Rigden, D.J, Lamani, E, Littlejohn, J.E, Jedrzejas, M.J. | Deposit date: | 2002-12-11 | Release date: | 2002-12-23 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Insights Into the Catalytic Mechanism of Cofactor-Independent Phosphoglycerate Mutase from X-Ray Crystallography, Simulated Dynamics and Molecular Modeling J.Mol.Biol., 328, 2003
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