5BVT
 
 | | Palmitate-bound pFABP5 | | Descriptor: | Epidermal fatty acid-binding protein, PALMITOLEIC ACID | | Authors: | Lee, J.H, Lee, C.W, Do, H. | | Deposit date: | 2015-06-05 | | Release date: | 2015-08-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural basis for the ligand-binding specificity of fatty acid-binding proteins (pFABP4 and pFABP5) in gentoo penguin
Biochem.Biophys.Res.Commun., 465, 2015
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7MSA
 | | GDC-9545 in complex with estrogen receptor alpha | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | | Deposit date: | 2021-05-10 | | Release date: | 2021-06-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer.
J.Med.Chem., 64, 2021
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6TGC
 | | CryoEM structure of the ternary DOCK2-ELMO1-RAC1 complex. | | Descriptor: | Dedicator of cytokinesis protein 2, Engulfment and cell motility protein 1, Ras-related C3 botulinum toxin substrate 1 | | Authors: | Chang, L, Yang, J, Chang, J.H, Zhang, Z, Boland, A, McLaughlin, S.H, Abu-Thuraia, A, Killoran, R.C, Smith, M.J, Cote, J.F, Barford, D. | | Deposit date: | 2019-11-15 | | Release date: | 2020-07-29 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structure of the DOCK2-ELMO1 complex provides insights into regulation of the auto-inhibited state.
Nat Commun, 11, 2020
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4R1N
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7JV9
 | | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | | Authors: | Gibbons, P, Du, X. | | Deposit date: | 2020-08-20 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
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7JV8
 | | Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | | Descriptor: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | | Authors: | Gibbons, P, Du, X. | | Deposit date: | 2020-08-20 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
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5DGZ
 | | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors | | Descriptor: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H, Steffek, M. | | Deposit date: | 2015-08-29 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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5DHJ
 | | PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine) | | Descriptor: | 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.457 Å) | | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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5DIA
 | | PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine) | | Descriptor: | (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.964 Å) | | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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1AG0
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1TKZ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576 | | Descriptor: | 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | Authors: | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2020-01-15 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TKX
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745 | | Descriptor: | 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ... | | Authors: | Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2004-06-09 | | Release date: | 2004-12-07 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.
J.Med.Chem., 47, 2004
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6DF6
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16ab | | Descriptor: | (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, GLYCEROL | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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1IA3
 | | Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW995) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, ... | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2001-03-22 | | Release date: | 2001-04-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
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1IA4
 | | Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMIN (GW2021) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, ... | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2001-03-22 | | Release date: | 2001-04-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
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6DFN
 | | Crystal structure of estrogen receptor alpha in complex with receptor degrader 16aa | | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (8S)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, Estrogen receptor, ... | | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Ortwine, D.F, Nettles, K.W, Nwachukwu, J.C. | | Deposit date: | 2018-05-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
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1M79
 | | Candida albicans Dihydrofolate Reductase Complexed with Dihydro-Nicotinamide-Adenine-Dinucleotide Phosphate (NADPH) and 5-(4-methoxyphenoxy)-2,4-quinazolinediamine (GW1466) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2002-07-19 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex
J.Biol.Chem., 272, 1997
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4N5M
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4N5L
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4N5N
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1IA2
 | | Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW578) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, ... | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2001-03-22 | | Release date: | 2001-04-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
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1IA1
 | | Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE (GW997) | | Descriptor: | 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2001-03-22 | | Release date: | 2001-04-11 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
J.Med.Chem., 44, 2001
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1M78
 | | CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE (GW1225) | | Descriptor: | 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2002-07-19 | | Release date: | 2003-03-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
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1M7A
 | | CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 7-[2-methoxy-1-(methoxymethyl)ethyl]-7H-pyrrolo[3,2-f] quinazoline-1,3-diamine (GW557) | | Descriptor: | 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Whitlow, M, Howard, A.J, Kuyper, L.F. | | Deposit date: | 2002-07-19 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
J.Biol.Chem., 272, 1997
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3OQR
 | | C112D/M121E Azurin, pH 10.0 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Azurin, COPPER (II) ION | | Authors: | Lancaster, K.M, Gray, H.B. | | Deposit date: | 2010-09-03 | | Release date: | 2010-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Outer-Sphere Effects on Reduction Potentials of Copper Sites in Proteins: The Curious Case of High Potential Type 2 C112D/M121E Pseudomonas aeruginosa Azurin.
J.Am.Chem.Soc., 132, 2010
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