5ECA
 
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3DJ6
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823. | | Descriptor: | 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide, serine/threonine kinase 6 | | Authors: | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | Deposit date: | 2008-06-22 | | Release date: | 2009-05-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | New fragment-based drug discovery
To be Published
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8BVR
 | | Cryo-EM structure of rat SLC22A6 in the apo state | | Descriptor: | PHOSPHATE ION, Solute carrier family 22 member 6, Synthetic nanobody (Sybody) | | Authors: | Parker, J.L, Kato, T, Newstead, S. | | Deposit date: | 2022-12-05 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Molecular basis for selective uptake and elimination of organic anions in the kidney by OAT1.
Nat.Struct.Mol.Biol., 30, 2023
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3DJP
 | | Bovine Seminal Ribonuclease- Uridine 3' phosphate complex | | Descriptor: | Seminal ribonuclease, URACIL ARABINOSE-3'-PHOSPHATE | | Authors: | Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G. | | Deposit date: | 2008-06-24 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
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8BVT
 | | Cryo-EM structure of rat SLC22A6 bound to probenecid | | Descriptor: | 4-(dipropylsulfamoyl)benzoic acid, Solute carrier family 22 member 6, Synthetic nanobody (Sybody) | | Authors: | Parker, J.L, Kato, T, Newstead, S. | | Deposit date: | 2022-12-06 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.94 Å) | | Cite: | Molecular basis for selective uptake and elimination of organic anions in the kidney by OAT1.
Nat.Struct.Mol.Biol., 30, 2023
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8BW7
 | | Cryo-EM structure of rat SLC22A6 bound to alpha-ketoglutaric acid | | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, Solute carrier family 22 member 6, ... | | Authors: | Parker, J.L, Kato, T, Newstead, S. | | Deposit date: | 2022-12-06 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.53 Å) | | Cite: | Molecular basis for selective uptake and elimination of organic anions in the kidney by OAT1.
Nat.Struct.Mol.Biol., 30, 2023
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3DJ5
 | | Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 290. | | Descriptor: | 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide, serine/threonine kinase 6 | | Authors: | Elling, R.A, Erlanson, D.A, Yang, W, Tangonan, B.T, Hansen, S.K, Romanowski, M.J. | | Deposit date: | 2008-06-22 | | Release date: | 2009-05-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | New fragment-based drug discovery
To be Published
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8B6I
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration.
J.Med.Chem., 66, 2023
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6HNY
 | | Human protein kinase CK2 alpha in complex with boldine | | Descriptor: | 1,2-ETHANEDIOL, Boldine, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibitory Properties of ATP-Competitive Coumestrol and Boldine Are Correlated to Different Modulations of CK2 Flexibility.
J.Nat.Prod., 82, 2019
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5D40
 | | Crystal structure of the 5-selective H176Y mutant of Cytochrome TxtE | | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | | Deposit date: | 2015-08-06 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.
Nat.Chem., 8, 2016
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6V4O
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3DSZ
 | | Engineered human lipocalin 2 in complex with Y-DTPA | | Descriptor: | N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine, YTTRIUM (III) ION, engineered human lipocalin 2 | | Authors: | Eichinger, A, Skerra, A. | | Deposit date: | 2008-07-14 | | Release date: | 2009-05-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High-affinity recognition of lanthanide(III) chelate complexes by a reprogrammed human lipocalin 2
J.Am.Chem.Soc., 131, 2009
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3DXB
 | | Structure of the UHM domain of Puf60 fused to thioredoxin | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, thioredoxin N-terminally fused to Puf60(UHM) | | Authors: | Corsini, L, Hothorn, M, Scheffzek, K, Stier, G, Sattler, M. | | Deposit date: | 2008-07-24 | | Release date: | 2008-10-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dimerization and Protein Binding Specificity of the U2AF Homology Motif of the Splicing Factor Puf60.
J.Biol.Chem., 284, 2009
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6HQL
 | | Crystal structure of GcoA F169H bound to guaiacol | | Descriptor: | Cytochrome P450, Guaiacol, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Hinchen, D.J, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2018-09-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Enabling microbial syringol conversion through structure-guided protein engineering.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HQT
 | | Crystal structure of GcoA F169V bound to syringol | | Descriptor: | 2,6-dimethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Hinchen, D.J, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2018-09-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Enabling microbial syringol conversion through structure-guided protein engineering.
Proc.Natl.Acad.Sci.USA, 116, 2019
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3E0N
 | | The X-ray structure of Human Prostasin in complex with DFFR-chloromethyl ketone inhibitor | | Descriptor: | DPN-PHE-ARM, GLYCEROL, Prostasin heavy chain, ... | | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | | Deposit date: | 2008-07-31 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
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3DIE
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6HQO
 | | Crystal structure of GcoA F169S bound to guaiacol | | Descriptor: | Cytochrome P450, Guaiacol, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Hinchen, D.J, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2018-09-25 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Enabling microbial syringol conversion through structure-guided protein engineering.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6V4N
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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5CX9
 | | Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | | Descriptor: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | | Deposit date: | 2015-07-28 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5CZR
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6UVP
 | | BACE-1 in complex with compound #3 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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3DNE
 | | cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 | | Descriptor: | 3-pyridin-4-yl-1H-indazole, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Schiffer, A, Wendt, K.U. | | Deposit date: | 2008-07-02 | | Release date: | 2009-06-23 | | Last modified: | 2013-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallography-independent determination of ligand binding modes
Angew.Chem.Int.Ed.Engl., 47, 2008
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6HXF
 | | Human STK10 bound to a maleimide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-methoxyphenyl)-4-[[4-(phenylcarbonyl)phenyl]amino]pyrrole-2,5-dione, CHLORIDE ION, ... | | Authors: | Sorrell, F.J, Salah, E, Serafim, R.A.M, Savitsky, P.A, Krojer, T, Bailey, H.J, Pinkas, D, Burgess-Brown, N.A, von Delft, F, Knapp, S, Arrowsmith, C, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2018-10-17 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Human STK10 bound to a maleimide inhibitor
To Be Published
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