5FE5
 
 | | Crystal structure of human PCAF bromodomain in complex with fragment MB093 (fragment 7) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, DIMETHYL SULFOXIDE, ... | | Authors: | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
J.Med.Chem., 59, 2016
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2DEF
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7R3P
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7R5E
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7R4Z
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7R5P
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7R4V
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7R3S
 | | FtrA/P19 of Rubrivivax gelatinosus in complex with Ni | | Descriptor: | FtrA-P19 protein, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Morera, S, Vigouroux, A. | | Deposit date: | 2022-02-07 | | Release date: | 2022-05-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | New insights into the mechanism of iron transport through the bacterial Ftr system present in pathogens.
Febs J., 289, 2022
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7R5G
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5HG7
 | | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-01-27 | | Last modified: | 2016-03-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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5HG5
 | | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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7Q3X
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1HRN
 | | HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS | | Descriptor: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, RENIN | | Authors: | Tong, L, Anderson, P.C. | | Deposit date: | 1995-03-31 | | Release date: | 1995-06-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors.
J.Mol.Biol., 250, 1995
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3KEE
 | | HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435 | | Descriptor: | (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 19-mer peptide from Genome polyprotein, GLYCEROL, ... | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-26 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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3KF2
 | | The HCV NS3/NS4A protease apo structure | | Descriptor: | 19-mer peptide from Genome polyprotein, Polyprotein, ZINC ION | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-27 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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5HG9
 | | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2016-03-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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5HG8
 | | EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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6WA4
 | | Solution NMR structure of the unmyristoylated feline immunodeficiency virus matrix protein | | Descriptor: | Matrix protein | | Authors: | Brown, J.B, Summers, H.R, Brown, L.A, Marchant, J, Canova, P.N, O'Hern, C.T, Abbott, S.T, Nyaunu, C, Maxwell, S, Johnson, T, Moser, M.B, Carter, H, Ablan, S, Freed, E.O, Summers, M.F. | | Deposit date: | 2020-03-24 | | Release date: | 2020-07-22 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural and Mechanistic Studies of the Rare Myristoylation Signal of the Feline Immunodeficiency Virus.
J.Mol.Biol., 432, 2020
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1LYL
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6NAK
 | | BACTERIAL PROTEIN COMPLEX TM BDE complex | | Descriptor: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, MAGNESIUM ION, TsaE, ... | | Authors: | Stec, B. | | Deposit date: | 2018-12-05 | | Release date: | 2023-04-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | Discovery of the Universal tRNA Binding Mode for the TsaD-like Components of the t6A tRNA Modification Pathway
Biophysica, 3, 2023
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7PRV
 | | The glucocorticoid receptor in complex with fluticasone furoate, a PGC1a coactivator fragment and sgk 23bp | | Descriptor: | (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate, 1,2-ETHANEDIOL, DNA (5'-D(*TP*AP*CP*AP*GP*AP*AP*CP*AP*TP*TP*TP*TP*GP*TP*CP*CP*GP*TP*CP*GP*A)-3'), ... | | Authors: | Postel, S, Edman, K, Wissler, L. | | Deposit date: | 2021-09-22 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication.
Nat.Struct.Mol.Biol., 30, 2023
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7PRW
 | | The glucocorticoid receptor in complex with velsecorat, a PGC1a coactivator fragment and sgk 23bp | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*TP*AP*CP*AP*GP*AP*AP*CP*AP*TP*TP*TP*TP*GP*TP*CP*CP*GP*TP*CP*GP*A)-3'), DNA (5'-D(*TP*CP*GP*AP*CP*GP*GP*AP*CP*AP*AP*AP*AP*TP*GP*TP*TP*CP*TP*GP*TP*AP*C)-3'), ... | | Authors: | Postel, S, Edman, K, Wissler, L. | | Deposit date: | 2021-09-22 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication.
Nat.Struct.Mol.Biol., 30, 2023
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7PRX
 | | wildtype ligand binding domain of the glucocorticoid receptor complexed with velsecorat and a PGC1a coactivator fragment | | Descriptor: | Glucocorticoid receptor, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Velsecorat | | Authors: | Edman, K, Wissler, L, Koehler, C, Postel, S. | | Deposit date: | 2021-09-22 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication.
Nat.Struct.Mol.Biol., 30, 2023
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8DL9
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8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | Deposit date: | 2022-07-07 | | Release date: | 2023-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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