1PJ9
 
 | | Bacillus circulans strain 251 loop mutant 183-195 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETIC ACID, CALCIUM ION, ... | | Authors: | Rozeboom, H.J, Dijkstra, B.W. | | Deposit date: | 2003-06-02 | | Release date: | 2004-02-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Improved thermostability of bacillus circulans cyclodextrin glycosyltransferase by the introduction of a salt bridge
PROTEINS: STRUCT.,FUNCT.,GENET., 54, 2004
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1NL6
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1NFU
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR132747 | | Descriptor: | 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE, CALCIUM ION, COAGULATION FACTOR XA, ... | | Authors: | Maignan, S, Guilloteau, J.P. | | Deposit date: | 2002-12-16 | | Release date: | 2003-02-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular structures of human Factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket.
J.Med.Chem., 46, 2003
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1NFY
 | | CRYSTAL STRUCTURE OF HUMAN COAGULATION FACTOR XA COMPLEXED WITH RPR200095 | | Descriptor: | 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE, CALCIUM ION, Coagulation factor XA, ... | | Authors: | Maignan, S, Guilloteau, J.P. | | Deposit date: | 2002-12-16 | | Release date: | 2003-02-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular structures of human Factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket.
J.Med.Chem., 46, 2003
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5FFY
 | | Crystal structure of the bromodomain of human BRPF1 in complex with a benzimidazole ligand | | Descriptor: | 4-ethyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)benzenesulfonamide, Peregrin | | Authors: | Tallant, C, Savitsky, P, Nunez-Alonso, G, Kopec, J, Fedorov, O, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2015-12-19 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of the bromodomain of human BRPF1 in complex with a benzimidazole ligand
To Be Published
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6GK6
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5EYK
 | | CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 | | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, Aurora kinase B-A, Inner centromere protein A | | Authors: | Bader, G, Zoephel, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-08-17 | | Last modified: | 2016-10-19 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases.
Mol.Cancer Ther., 15, 2016
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5FZN
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2016-03-15 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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1DYM
 | | Humicola insolens Endocellulase Cel7B (EG 1) E197A Mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENDOGLUCANASE I | | Authors: | Davies, G.J, Moraz, O, Driguez, H, Schulein, M. | | Deposit date: | 2000-02-03 | | Release date: | 2000-02-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal structure of the family 7 endoglucanase I (Cel7B) from Humicola insolens at 2.2 A resolution and identification of the catalytic nucleophile by trapping of the covalent glycosyl-enzyme intermediate.
Biochem.J., 335 ( Pt 2), 1998
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1O9M
 | | The Complex of a novel antibiotic with the Aminoacyl Site of the Bacterial Ribosome Revealed by X-Ray Crystallography. | | Descriptor: | 1-(AMINOETHYL)AMINO-4-AMINOBUTANE, 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose, 4-AMINO-2-HYDROXYBUTANOIC ACID, ... | | Authors: | Russell, R, Murray, J.B. | | Deposit date: | 2002-12-17 | | Release date: | 2003-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Complex of a Designer Antibiotic with a Model Aminoacyl Site of the 30S Ribosomal Subunit Revealed by X-Ray Crystallography
J.Am.Chem.Soc., 125, 2003
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1O50
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1NR6
 | | MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH DICLOFENAC | | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, CYTOCHROME P450 2C5, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Wester, M.R, Johnson, E.F, Stout, C.D. | | Deposit date: | 2003-01-23 | | Release date: | 2003-08-12 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Mammalian Cytochrome P450 2C5 Complexed with Diclofenac at 2.1 A Resolution: Evidence for an Induced Fit Model of Substrate Binding
Biochemistry, 42, 2003
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1O5H
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6HOQ
 | | Human protein kinase CK2 alpha in complex with ferulic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-18 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Febs J., 287, 2020
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1O0X
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1O59
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1PQ9
 | | HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMPLEX | | Descriptor: | 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL, Oxysterols receptor LXR-beta, benzenesulfonic acid | | Authors: | Farnegardh, M, Bonn, T, Sun, S, Ljunggren, J, Ahola, H, Wilhelmsson, A, Gustafsson, J.-A, Carlquist, M. | | Deposit date: | 2003-06-18 | | Release date: | 2003-09-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands.
J.Biol.Chem., 278, 2003
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6GNT
 | | Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand | | Descriptor: | 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ... | | Authors: | Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | Deposit date: | 2018-05-31 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
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6HX5
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6H9X
 | | Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, CALCIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-06 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Acylated sulfonamide adenosines as potent inhibitors of the adenylate-forming enzyme superfamily.
Eur.J.Med.Chem., 174, 2019
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6HN0
 | | Complex of Ovine Serum Albumin with diclofenac | | Descriptor: | (2S)-2-hydroxybutanedioic acid, 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, ACETATE ION, ... | | Authors: | Talaj, J.A, Bujacz, A, Bujacz, G. | | Deposit date: | 2018-09-13 | | Release date: | 2019-10-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structural Investigation of Diclofenac Binding to Ovine, Caprine, and Leporine Serum Albumins.
Int J Mol Sci, 24, 2023
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6HOR
 | | Human protein kinase CK2 alpha in complex with feruloylmethane | | Descriptor: | (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one, 1,2-ETHANEDIOL, Casein kinase II subunit alpha, ... | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-18 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Febs J., 287, 2020
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6IEC
 | | Structure of RVFV Gn and human monoclonal antibody R17 | | Descriptor: | NSmGnGc, R17 H chain, R17 L chain | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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5FID
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6IEA
 | | Structure of RVFV Gn and human monoclonal antibody R13 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, NSmGnGc, ... | | Authors: | Wang, Q.H, Wu, Y, Gao, F, Qi, J.X, Gao, G.F. | | Deposit date: | 2018-09-13 | | Release date: | 2019-04-10 | | Last modified: | 2019-07-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Neutralization mechanism of human monoclonal antibodies against Rift Valley fever virus.
Nat Microbiol, 4, 2019
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