3CLB
 
 | | Structure of bifunctional TcDHFR-TS in complex with TMQ | | Descriptor: | 1,2-ETHANEDIOL, DHFR-TS, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Schormann, N, Senkovich, O, Chattopadhyay, D. | | Deposit date: | 2008-03-18 | | Release date: | 2009-01-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Proteins, 73, 2008
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3D84
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5QIK
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | | Descriptor: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | | Authors: | Sheriff, S. | | Deposit date: | 2018-08-05 | | Release date: | 2018-10-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
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6CNI
 | | Crystal structure of H105A PGAM5 dimer | | Descriptor: | PHOSPHATE ION, SODIUM ION, Serine/threonine-protein phosphatase PGAM5, ... | | Authors: | Ruiz, K, Agnew, C, Jura, N. | | Deposit date: | 2018-03-08 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Functional role of PGAM5 multimeric assemblies and their polymerization into filaments.
Nat Commun, 10, 2019
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9FLC
 | | Crystal structure of haspin (GSG2) in complex with MU1668 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, GLYCEROL, ... | | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-04 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FLT
 | | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FLB
 | | Crystal structure of haspin (GSG2) in complex with MU1464 | | Descriptor: | 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, SODIUM ION, Serine/threonine-protein kinase haspin | | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-04 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FLO
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU2181 | | Descriptor: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-09-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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9FLR
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU1963 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine, NICKEL (II) ION, ... | | Authors: | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-06-05 | | Release date: | 2024-10-16 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Thieno[3,2-b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
Angew.Chem.Int.Ed.Engl., 64, 2025
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6CZF
 | | The structure of E. coli PurF in complex with ppGpp-Mg | | Descriptor: | Amidophosphoribosyltransferase, GUANOSINE-5',3'-TETRAPHOSPHATE, MAGNESIUM ION | | Authors: | Wang, B, Grant, R.A, Laub, M.T. | | Deposit date: | 2018-04-09 | | Release date: | 2018-10-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Affinity-based capture and identification of protein effectors of the growth regulator ppGpp.
Nat. Chem. Biol., 15, 2019
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6G88
 | | Crystal structure of Enterococcus Faecium D63r Penicillin-Binding protein 5 (PBP5fm) | | Descriptor: | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Low affinity penicillin-binding protein 5 (PBP5), SULFATE ION | | Authors: | Sauvage, E, El Gachi, M, Herman, R, Kerff, F, Charlier, P. | | Deposit date: | 2018-04-08 | | Release date: | 2019-04-24 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis of inactivation of Enterococcus faecium penicillin binding protein 5 by ceftobiprole.
To Be Published
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6G0K
 | | Crystal structure of Enterococcus faecium D63r Penicillin-Binding protein 5 (PBP5fm) | | Descriptor: | Low affinity penicillin-binding protein 5 (PBP5), SULFATE ION | | Authors: | Sauvage, E, El Gachi, M, Herman, R, Kerff, F, Charlier, P. | | Deposit date: | 2018-03-19 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of inactivation of Enterococcus faecium penicillin binding protein 5 by ceftobiprole.
To Be Published
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6CNL
 | | Crystal Structure of H105A PGAM5 Dodecamer | | Descriptor: | MAGNESIUM ION, PGAM5 Multimerization Motif Peptide, Serine/threonine-protein phosphatase PGAM5, ... | | Authors: | Ruiz, K, Agnew, C, Jura, N. | | Deposit date: | 2018-03-08 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Functional role of PGAM5 multimeric assemblies and their polymerization into filaments.
Nat Commun, 10, 2019
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6T0L
 | | Crystal structure of CYP124 in complex with inhibitor compound 5' | | Descriptor: | CHLORIDE ION, CYP124 in complex with inhibitor compound 5', DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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6T0G
 | | Crystal structure of CYP124 in complex with vitamin D3 | | Descriptor: | (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL, MAGNESIUM ION, Methyl-branched lipid omega-hydroxylase, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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8CT1
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8CT9
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6T0H
 | | Crystal structure of CYP124 in complex with 1-alpha-hydroxy-vitamin D3 | | Descriptor: | 1-alpha-hydroxy-vitamin D3, CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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6T0K
 | | Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole | | Descriptor: | CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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7T7T
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6T0F
 | | Crystal structure of CYP124 in complex with cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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1BOZ
 | | STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS | | Descriptor: | N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROTEIN (DIHYDROFOLATE REDUCTASE) | | Authors: | Gangjee, A, Vidwans, A.P, Vasudevan, A, Queener, S.F, Kisliuk, R.L, Cody, V, Li, R, Galitsky, N, Luft, J.R, Pangborn, W. | | Deposit date: | 1998-08-06 | | Release date: | 1998-08-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design and synthesis of lipophilic 2,4-diamino-6-substituted quinazolines and their evaluation as inhibitors of dihydrofolate reductases and potential antitumor agents.
J.Med.Chem., 41, 1998
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1YW9
 | | h-MetAP2 complexed with A849519 | | Descriptor: | 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID, MANGANESE (II) ION, Methionine aminopeptidase 2 | | Authors: | Park, C.H. | | Deposit date: | 2005-02-17 | | Release date: | 2006-02-21 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Discovery and optimization of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2: a structural basis for the reduction of albumin binding.
J.Med.Chem., 49, 2006
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2P9H
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1DG8
 | | DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH | | Descriptor: | DIHYDROFOLATE REDUCTASE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Li, R, Sirawaraporn, R, Chitnumsub, P, Sirawaraporn, W, Wooden, J, Athappilly, F, Turley, S, Hol, W.G. | | Deposit date: | 1999-11-23 | | Release date: | 2000-03-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs.
J.Mol.Biol., 295, 2000
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