7T1D
 
 | | Human SIRT2 in complex with small molecule 359 | | Descriptor: | 1,2-ETHANEDIOL, 7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline, DIMETHYL SULFOXIDE, ... | | Authors: | Kulp, J.L, Remiszewski, S, Todd, M, Chiang, L.W. | | Deposit date: | 2021-12-01 | | Release date: | 2023-05-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity.
J.Clin.Invest., 133, 2023
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7SQB
 | | PPAR gamma LBD bound to Inverse Agonist SR10221 | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | | Deposit date: | 2021-11-05 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Acs Chem.Biol., 18, 2023
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7SQA
 | | PPAR gamma LBD bound to SR10221 and SMRT corepressor motif | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Frkic, R.L, Pederick, J.L, Bruning, J.B. | | Deposit date: | 2021-11-05 | | Release date: | 2023-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.499 Å) | | Cite: | PPAR gamma Corepression Involves Alternate Ligand Conformation and Inflation of H12 Ensembles.
Acs Chem.Biol., 18, 2023
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7TLY
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7TLZ
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7TM0
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4M7I
 | | Crystal Structure of GSK6157 Bound to PERK (R587-R1092, delete A660-T867) at 2.34A Resolution | | Descriptor: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Gampe, R.T, Axten, J.M. | | Deposit date: | 2013-08-12 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
To be Published
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7U0D
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4M03
 | | C-terminal fragment(residues 576-751) of binding region of SraP | | Descriptor: | CALCIUM ION, Serine-rich adhesin for platelets | | Authors: | Yang, Y.H, Jiang, Y.L, Zhang, J, Wang, L, Chen, Y, Zhou, C.Z. | | Deposit date: | 2013-08-01 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural Insights into SraP-Mediated Staphylococcus aureus Adhesion to Host Cells
Plos Pathog., 10, 2014
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4LSP
 | | Crystal structure of broadly and potently neutralizing antibody VRC-CH31 in complex with HIV-1 clade A/E gp120 93TH057 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhou, T, Moquin, S, Kwong, P.D. | | Deposit date: | 2013-07-23 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Multidonor Analysis Reveals Structural Elements, Genetic Determinants, and Maturation Pathway for HIV-1 Neutralization by VRC01-Class Antibodies.
Immunity, 39, 2013
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7TTP
 | | P450 (OxyA) from kistamicin biosynthesis, mixed heme conformation | | Descriptor: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450 hydroxylase | | Authors: | Greule, A, Izore, T, Cryle, M.J. | | Deposit date: | 2022-02-01 | | Release date: | 2022-05-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Cytochrome P450 OxyA from the Kistamicin Biosynthesis Cyclization Cascade is Highly Sensitive to Oxidative Damage.
Front Chem, 10, 2022
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7TTA
 | | P450 (OxyA) from kistamicin biosynthesis, mixed heme conformation, attenuated beam | | Descriptor: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 hydroxylase | | Authors: | Greule, A, Izore, T, Cryle, M.J. | | Deposit date: | 2022-02-01 | | Release date: | 2022-05-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | The Cytochrome P450 OxyA from the Kistamicin Biosynthesis Cyclization Cascade is Highly Sensitive to Oxidative Damage.
Front Chem, 10, 2022
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7TTQ
 | | P450 (OxyA) from kistamicin biosynthesis, imidazole complex | | Descriptor: | GLYCEROL, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Greule, A, Izore, T, Cryle, M.J. | | Deposit date: | 2022-02-01 | | Release date: | 2022-05-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | The Cytochrome P450 OxyA from the Kistamicin Biosynthesis Cyclization Cascade is Highly Sensitive to Oxidative Damage.
Front Chem, 10, 2022
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4LIT
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7TTO
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7TTB
 | | P450 (OxyA) from kistamicin biosynthesis, Y99F mutant | | Descriptor: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 hydroxylase | | Authors: | Greule, A, Izore, T, Cryle, M.J. | | Deposit date: | 2022-02-01 | | Release date: | 2022-05-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.801592 Å) | | Cite: | The Cytochrome P450 OxyA from the Kistamicin Biosynthesis Cyclization Cascade is Highly Sensitive to Oxidative Damage.
Front Chem, 10, 2022
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4LAJ
 | | Crystal structure of HIV-1 YU2 envelope gp120 glycoprotein in complex with CD4-mimetic miniprotein, M48U1, and llama single-domain, broadly neutralizing, co-receptor binding site antibody, JM4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINOHEXANOIC ACID, ... | | Authors: | Acharya, P, Luongo, T.S, Kwong, P.D. | | Deposit date: | 2013-06-20 | | Release date: | 2013-08-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Heavy Chain-Only IgG2b Llama Antibody Effects Near-Pan HIV-1 Neutralization by Recognizing a CD4-Induced Epitope That Includes Elements of Coreceptor- and CD4-Binding Sites.
J.Virol., 87, 2013
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4LIU
 | | Structure of YcfD, a Ribosomal oxygenase from Escherichia coli. | | Descriptor: | 50S ribosomal protein L16 arginine hydroxylase, PHOSPHATE ION, TRIS(HYDROXYETHYL)AMINOMETHANE | | Authors: | Brissett, N.C, Doherty, A.J, Fox, G.C. | | Deposit date: | 2013-07-03 | | Release date: | 2014-05-14 | | Last modified: | 2014-07-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Ribosomal oxygenases are structurally conserved from prokaryotes to humans.
Nature, 509, 2014
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4L8U
 | | X-ray study of human serum albumin complexed with 9 amino camptothecin | | Descriptor: | (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid, MYRISTIC ACID, Serum albumin | | Authors: | Wang, Z, Ho, J.X, Ruble, J, Rose, J.P, Carter, D.C. | | Deposit date: | 2013-06-17 | | Release date: | 2013-07-24 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural studies of several clinically important oncology drugs in complex with human serum albumin.
Biochim.Biophys.Acta, 1830, 2013
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4LA0
 | | X-ray study of human serum albumin complexed with bicalutamide | | Descriptor: | R-BICALUTAMIDE, SERUM ALBUMIN | | Authors: | Wang, Z, Ho, J.X, Ruble, J, Rose, J.P, Carter, D.C. | | Deposit date: | 2013-06-18 | | Release date: | 2013-07-24 | | Last modified: | 2014-02-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural studies of several clinically important oncology drugs in complex with human serum albumin.
Biochim.Biophys.Acta, 1830, 2013
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7U8H
 | | Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | | Authors: | Phan, J, Fesik, S.W. | | Deposit date: | 2022-03-08 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
J.Med.Chem., 65, 2022
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7U5B
 | | Structure of Human KLK5 bound to anti-KLK5 Fab | | Descriptor: | Kallikrein-5, SULFATE ION, anti-KLK5 Fab Heavy Chain, ... | | Authors: | Yin, J, Sudhamsu, J. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.371 Å) | | Cite: | Dual antibody inhibition of KLK5 and KLK7 for Netherton syndrome and atopic dermatitis.
Sci Transl Med, 14, 2022
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4KV8
 | | Crystal structure of HIV RT in complex with BILR0355BS | | Descriptor: | 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one, HIV Reverse transcriptase P51, HIV Reverse transcriptase P66, ... | | Authors: | Coulombe, R. | | Deposit date: | 2013-05-22 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | N- versus O-alkylation: Utilizing NMR methods to establish reliable primary structure determinations for drug discovery.
Bioorg.Med.Chem.Lett., 23, 2013
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4JZZ
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4K7K
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