1Q0H
 
 | | Crystal structure of selenomethionine-labelled DXR in complex with fosmidomycin | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, CITRIC ACID, ... | | Authors: | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | | Deposit date: | 2003-07-16 | | Release date: | 2004-07-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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1Q0L
 | | Crystal structure of DXR in complex with fosmidomycin | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mac Sweeney, A, Lange, R, D'Arcy, A, Douangamath, A, Surivet, J.-P, Oefner, C. | | Deposit date: | 2003-07-16 | | Release date: | 2004-07-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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1Q56
 | | NMR structure of the B0 isoform of the agrin G3 domain in its Ca2+ bound state | | Descriptor: | Agrin | | Authors: | Stetefeld, J, Alexandrescu, A.T, Maciejewski, M.W, Jenny, M, Rathgeb-Szabo, K, Schulthess, T, Landwehr, R, Frank, S, Ruegg, M.A, Kammerer, R.A. | | Deposit date: | 2003-08-06 | | Release date: | 2004-04-13 | | Last modified: | 2022-03-02 | | Method: | SOLUTION NMR | | Cite: | Modulation of agrin function by alternative splicing and Ca2+ binding
Structure, 12, 2004
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1PZ8
 | | Modulation of agrin function by alternative splicing and Ca2+ binding | | Descriptor: | Agrin, CALCIUM ION | | Authors: | Stetefeld, J, Alexandrescu, A.T, Maciejewski, M.W, Jenny, M, Rathgeb-Szabo, K, Schulthess, T, Landwehr, R, Frank, S, Ruegg, M.A, Kammerer, R.A. | | Deposit date: | 2003-07-10 | | Release date: | 2004-04-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Modulation of agrin function by alternative splicing and Ca2+ binding.
STRUCTURE, 12, 2004
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1RQQ
 | | Crystal Structure of the Insulin Receptor Kinase in Complex with the SH2 Domain of APS | | Descriptor: | BISUBSTRATE INHIBITOR, Insulin receptor, MANGANESE (II) ION, ... | | Authors: | Hu, J, Liu, J, Ghirlando, R, Saltiel, A.R, Hubbard, S.R. | | Deposit date: | 2003-12-06 | | Release date: | 2003-12-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for recruitment of the adaptor protein APS to the activated insulin receptor.
Mol.Cell, 12, 2003
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1RPY
 | | CRYSTAL STRUCTURE OF THE DIMERIC SH2 DOMAIN OF APS | | Descriptor: | SULFATE ION, adaptor protein APS | | Authors: | Hu, J, Liu, J, Ghirlando, R, Saltiel, A.R, Hubbard, S.R. | | Deposit date: | 2003-12-03 | | Release date: | 2003-12-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for recruitment of the adaptor protein APS to the activated insulin receptor.
Mol.Cell, 12, 2003
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6R9H
 | | Crystal structure of the PDZ tandem of syntenin in complex with fragment C58 | | Descriptor: | (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2019-04-03 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
J Extracell Vesicles, 10, 2020
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6RLC
 | | Crystal structure of the PDZ tandem of syntenin in complex with fragment F13 | | Descriptor: | (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid, ACETATE ION, Syntenin-1 | | Authors: | Feracci, M, Barral, K. | | Deposit date: | 2019-05-02 | | Release date: | 2021-02-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo.
J Extracell Vesicles, 10, 2020
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6CFD
 | | ADEP4 bound to E. faecium ClpP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ATP-dependent Clp protease proteolytic subunit, N-[(6aS,12S,15aS,17R,21R,23aS)-17,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-3,5-difluoro-Nalpha-[(2E)-hept-2-enoyl]-L-phenylalaninamide | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2018-02-14 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | In VivoandIn VitroEffects of a ClpP-Activating Antibiotic against Vancomycin-Resistant Enterococci.
Antimicrob. Agents Chemother., 62, 2018
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9WGA
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8BJT
 | | Structure of human PLK1 in complex with 2-Allyl-1-[6-(1-hydroxy-1-methyl-ethyl)-pyridin-2-yl]-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Musil, D, Liu-Bujalski, L. | | Deposit date: | 2022-11-06 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.188 Å) | | Cite: | Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
Acs Med.Chem.Lett., 14, 2023
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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6WBO
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5W18
 | | Staphylococcus aureus ClpP in complex with (S)-N-((2R,6S,8aS,14aS,20S,23aS)-2,6-dimethyl-5,8,14,19,23-pentaoxooctadecahydro-1H,5H,14H,19H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1]oxa[4,7,10,13]tetraazacyclohexadecin-20-yl)-3-phenyl-2-(3-phenylureido)propanamide | | Descriptor: | 9V7-PHE-SER-PRO-YCP-ALA-MP8, ATP-dependent Clp protease proteolytic subunit | | Authors: | Lee, R.E, Griffith, E.C. | | Deposit date: | 2017-06-02 | | Release date: | 2017-08-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Ureadepsipeptides as ClpP Activators.
Acs Infect Dis., 2019
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5VZ2
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7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7O83
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2021-04-14 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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3D1M
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7BWM
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3LTI
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3LC3
 | | Benzothiophene Inhibitors of Factor IXa | | Descriptor: | 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methanediamine, CALCIUM ION, Coagulation factor IX | | Authors: | Wang, S, Beck, R. | | Deposit date: | 2010-01-09 | | Release date: | 2010-02-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Studies of Benzothiophene Template as Potent Factor IXa (FIXa) Inhibitors in Thrombosis.
J.Med.Chem., 53, 2010
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3L8V
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9EZJ
 | | Apo human TDO in complex with a bound inhibitor (Cpd-4) | | Descriptor: | Tryptophan 2,3-dioxygenase, alpha-methyl-L-tryptophan, ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-04-12 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.612 Å) | | Cite: | Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
To Be Published
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6CSV
 | | The structure of the Cep63-Cep152 heterotetrameric complex | | Descriptor: | Centrosomal protein of 63 kDa,Centrosomal protein of 152 kDa | | Authors: | Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S. | | Deposit date: | 2018-03-21 | | Release date: | 2019-03-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular architecture of a cylindrical self-assembly at human centrosomes.
Nat Commun, 10, 2019
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