6HL7
| Crystal structure of truncated aspartate transcarbamoylase from Plasmodium falciparum with mutated active site (R109A/K138A) and N-carbamoyl-L-phosphate bound | Descriptor: | Aspartate transcarbamoylase, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER | Authors: | Bosch, S.S, Lunev, S, Wrenger, C, Groves, M.R. | Deposit date: | 2018-09-10 | Release date: | 2018-09-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Molecular Target Validation of Aspartate Transcarbamoylase fromPlasmodium falciparumby Torin 2. Acs Infect Dis., 6, 2020
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5DMU
| Structure of the NHEJ polymerase from Methanocella paludicola | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NHEJ Polymerase, ... | Authors: | Brissett, N.C, Bartlett, E.J, Doherty, A.J. | Deposit date: | 2015-09-09 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Molecular basis for DNA strand displacement by NHEJ repair polymerases. Nucleic Acids Res., 44, 2016
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3K7V
| Protein phosphatase 2A core complex bound to dinophysistoxin-1 | Descriptor: | (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid, MANGANESE (II) ION, SULFATE ION, ... | Authors: | Jeffrey, P.D, Huhn, J, Shi, Y. | Deposit date: | 2009-10-13 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | A structural basis for the reduced toxicity of dinophysistoxin-2. Chem.Res.Toxicol., 22, 2009
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5DMP
| Structure of the Archaeal NHEJ Phosphoesterase from Methanocella paludicola. | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Uncharacterized protein, ... | Authors: | Brissett, N.C, Bartlett, E.J, Doherty, A.J. | Deposit date: | 2015-09-09 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.793 Å) | Cite: | Molecular basis for DNA strand displacement by NHEJ repair polymerases. Nucleic Acids Res., 44, 2016
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6FTW
| Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 | Descriptor: | 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Singh, A.K, Brown, D.G. | Deposit date: | 2018-02-24 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg.Med.Chem., 27, 2019
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1MPA
| BACTERICIDAL ANTIBODY AGAINST NEISSERIA MENINGITIDIS | Descriptor: | CADMIUM ION, MN12H2 IGG2A-KAPPA, PORA P1.16 PEPTIDE FLUORESCEIN CONJUGATE | Authors: | Van Den Elsen, J.M.H, Herron, J.N, Kroon, J, Gros, P. | Deposit date: | 1997-02-26 | Release date: | 1997-09-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Bactericidal antibody recognition of a PorA epitope of Neisseria meningitidis: crystal structure of a Fab fragment in complex with a fluorescein-conjugated peptide. Proteins, 29, 1997
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7ACF
| CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers. Proc. Natl. Acad. Sci. U.S.A., 117, 2020
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3G02
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3G0I
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1HBK
| Acyl-CoA binding protein from Plasmodium falciparum | Descriptor: | ACYL-COA BINDING PROTEIN, COENZYME A, MYRISTIC ACID, ... | Authors: | van Aalten, D.M.F. | Deposit date: | 2001-04-16 | Release date: | 2001-05-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Binding site differences revealed by crystal structures of Plasmodium falciparum and bovine acyl-CoA binding protein. J. Mol. Biol., 309, 2001
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6RJ3
| Crystal structure of PHGDH in complex with compound 15 | Descriptor: | 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid, D-3-phosphoglycerate dehydrogenase, SULFATE ION | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6S89
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6RJ6
| Crystal structure of PHGDH in complex with BI-4924 | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6RIH
| Crystal structure of PHGDH in complex with compound 9 | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-24 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6RJ2
| Crystal structure of PHGDH in complex with compound 40 | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6RJ5
| Crystal structure of PHGDH in complex with compound 39 | Descriptor: | 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide, D-3-phosphoglycerate dehydrogenase, SULFATE ION | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | Deposit date: | 2019-04-26 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6S8A
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6GJ5
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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2JNW
| Solution structure of a ERCC1-XPA heterodimer | Descriptor: | DNA excision repair protein ERCC-1, DNA-repair protein complementing XP-A cells | Authors: | Tsodikov, O.V, Ivanov, D, Orelli, B, Staresincic, L, Scharer, O.D, Wagner, G. | Deposit date: | 2007-02-07 | Release date: | 2007-10-30 | Last modified: | 2023-12-20 | Method: | SOLUTION NMR | Cite: | Structural basis for the recruitment of ERCC1-XPF to nucleotide excision repair complexes by XPA Embo J., 26, 2007
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6GJ7
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ6
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ8
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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2BET
| Structure of Mycobacterium tuberculosis Ribose-5-Phosphate Isomerase, RpiB, Rv2465c, in complex with 4-phospho-D-erythronate. | Descriptor: | 4-PHOSPHO-D-ERYTHRONATE, CARBOHYDRATE-PHOSPHATE ISOMERASE | Authors: | Roos, A.K, Ericsson, D.J, Mowbray, S.L. | Deposit date: | 2004-11-30 | Release date: | 2004-12-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Competitive Inhibitors of Mycobacterium Tuberculosis Ribose-5-Phosphate Isomerase B Reveal New Information About the Reaction Mechanism J.Biol.Chem., 280, 2005
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2BES
| Structure of Mycobacterium tuberculosis Ribose-5-Phosphate Isomerase, RpiB, Rv2465c, in complex with 4-phospho-D-erythronohydroxamic acid. | Descriptor: | 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID, CARBOHYDRATE-PHOSPHATE ISOMERASE | Authors: | Roos, A.K, Ericsson, D.J, Mowbray, S.L. | Deposit date: | 2004-11-30 | Release date: | 2004-12-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Competitive Inhibitors of Mycobacterium Tuberculosis Ribose-5-Phosphate Isomerase B Reveal New Information About the Reaction Mechanism. J.Biol.Chem., 280, 2005
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1B1G
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