1ZD5
 
 | | Human soluble epoxide hydrolase 4-(3-cyclohexyluriedo)-heptanoic acid complex | | Descriptor: | 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gomez, G.A, Morisseau, C, Hammock, B.D, Christianson, D.W. | | Deposit date: | 2005-04-14 | | Release date: | 2006-03-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Human soluble epoxide hydrolase: structural basis of inhibition by 4-(3-cyclohexylureido)-carboxylic acids
Protein Sci., 15, 2006
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6G0O
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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4S18
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2KDN
 | | Solution structure of PFE0790c, a putative bolA-like protein from the protozoan parasite Plasmodium falciparum. | | Descriptor: | Putative uncharacterized protein PFE0790c | | Authors: | Buchko, G.W, Yee, A, Semesi, A, Hui, R, Arrowsmith, C.H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2009-01-12 | | Release date: | 2009-01-20 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution-state NMR structure of the putative morphogene protein BolA (PFE0790c) from Plasmodium falciparum.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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7JQ1
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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3KXG
 | | Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor 3,4,5,6,7-pentabromo-1H-indazole (K64) | | Descriptor: | 3,4,5,6,7-pentabromo-1H-indazole, Casein kinase II subunit alpha | | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | | Deposit date: | 2009-12-03 | | Release date: | 2010-11-17 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update.
Curr Top Med Chem, 11, 2011
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3BYU
 | | co-crystal structure of Lck and aminopyrimidine reverse amide 23 | | Descriptor: | 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase LCK | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-09-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation.
J.Med.Chem., 51, 2008
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3BMN
 | | Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (Compound AX3) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ... | | Authors: | Martini, V.P, Iulek, J, Tulloch, L.B, Hunter, W.N. | | Deposit date: | 2007-12-13 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based design of pteridine reductase inhibitors targeting african sleeping sickness and the leishmaniases.
J.Med.Chem., 53, 2010
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8DZ9
 | | Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-06 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.664 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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7JKY
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126 | | Descriptor: | Bromodomain-containing protein 4, N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide, SODIUM ION | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | Deposit date: | 2020-07-29 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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7JKZ
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | Deposit date: | 2020-07-29 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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4RV8
 | | Co-Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Cryptosporidium parvum and the inhibitor p131 | | Descriptor: | 1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Kavitha, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-11-25 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Structure of Cryptosporidium IMP dehydrogenase bound to an inhibitor with in vivo antiparasitic activity.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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7JKW
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99 | | Descriptor: | Bromodomain-containing protein 4, N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | Deposit date: | 2020-07-29 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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4RW7
 | | Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2014-12-01 | | Release date: | 2015-04-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.014 Å) | | Cite: | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants.
J.Med.Chem., 58, 2015
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6NY4
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8E1Y
 | | Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Noske, G.D, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-08-11 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
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3BQM
 | | LFA-1 I domain bound to inhibitors | | Descriptor: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L | | Authors: | Silvian, L.F. | | Deposit date: | 2007-12-20 | | Release date: | 2008-08-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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7JGI
 | | NMR structure of the cNTnC-cTnI chimera bound to A7 | | Descriptor: | 7-{[(5-chloronaphthalen-1-yl)sulfonyl]amino}heptanoic acid, CALCIUM ION, Troponin C, ... | | Authors: | Cai, F, Robertson, I.M, Kampourakis, T, Klein, B.A, Sykes, B.D. | | Deposit date: | 2020-07-19 | | Release date: | 2020-09-02 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The Role of Electrostatics in the Mechanism of Cardiac Thin Filament Based Sensitizers.
Acs Chem.Biol., 15, 2020
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8OHS
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6O0M
 | | crystal structure of BCL-2 F104L mutation with venetoclax | | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2, DI(HYDROXYETHYL)ETHER | | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-02-16 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Nat Commun, 10, 2019
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4TM9
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3BYO
 | | X-Ray co-crystal structure of 2-amino-6-phenylpyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one 25 bound to Lck | | Descriptor: | 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one, Proto-oncogene tyrosine-protein kinase LCK, SULFATE ION | | Authors: | Huang, X. | | Deposit date: | 2008-01-16 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity.
J.Med.Chem., 51, 2008
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8DX4
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6O0K
 | | crystal structure of BCL-2 with venetoclax | | Descriptor: | 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-[(3-nitro-4-{[(oxan-4-yl )methyl]amino}phenyl)sulfonyl]-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide, Apoptosis regulator Bcl-2, NONAETHYLENE GLYCOL | | Authors: | Birkinshaw, R.W, Luo, C.S, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2019-02-16 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structures of BCL-2 in complex with venetoclax reveal the molecular basis of resistance mutations.
Nat Commun, 10, 2019
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3HY8
 | | Crystal Structure of Human Pyridoxine 5'-Phosphate Oxidase R229W Mutant | | Descriptor: | FLAVIN MONONUCLEOTIDE, PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Safo, M.K, Musayev, F.N, Di Salvo, M.L, Saavedra, M.K, Schirch, V. | | Deposit date: | 2009-06-22 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular basis of reduced pyridoxine 5'-phosphate oxidase catalytic activity in neonatal epileptic encephalopathy disorder
J.Biol.Chem., 284, 2009
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