8DVG
 
 | | Structure of KRAS WT(7-16)-HLA-A*03:01 | | Descriptor: | Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, HLA class I histocompatibility antigen, ... | | Authors: | Wright, K.M, Miller, M, Gabelli, S.B. | | Deposit date: | 2022-07-28 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen.
Nat Commun, 14, 2023
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4IMY
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7STF
 | | Structure of KRAS G12V/HLA-A*03:01 in complex with antibody fragment V2 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, A alpha chain, ... | | Authors: | Wright, K.M, Gabelli, S.B, Miller, M. | | Deposit date: | 2021-11-12 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Hydrophobic interactions dominate the recognition of a KRAS G12V neoantigen.
Nat Commun, 14, 2023
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4Y76
 | | Factor Xa complex with GTC000401 | | Descriptor: | CALCIUM ION, Coagulation factor X, N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide | | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | | Deposit date: | 2015-02-13 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
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4Y79
 | | Factor Xa complex with GTC000406 | | Descriptor: | (E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide, CALCIUM ION, Coagulation factor X, ... | | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | | Deposit date: | 2015-02-13 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
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6OPV
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPZ
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, I54L, A71V, L76V, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6O9B
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6O9C
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8GBJ
 | | Cryo-EM structure of a human BCDX2/ssDNA complex | | Descriptor: | DNA (5'-D(P*CP*CP*CP*CP*CP*C)-3'), DNA repair protein RAD51 homolog 2, DNA repair protein RAD51 homolog 3, ... | | Authors: | Jia, L, Wasmuth, E.V, Ruben, E.A, Sung, P, Rawal, Y, Greene, E.C, Meir, A, Olsen, S.K. | | Deposit date: | 2023-02-26 | | Release date: | 2023-06-21 | | Last modified: | 2023-08-02 | | Method: | ELECTRON MICROSCOPY (3.11 Å) | | Cite: | Structural insights into BCDX2 complex function in homologous recombination.
Nature, 619, 2023
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6OPU
 | | HIV-1 Protease NL4-3 K45I, M46I, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPY
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, L76V, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPT
 | | HIV-1 Protease NL4-3 V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPX
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, L76V, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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8FAZ
 | | Cryo-EM structure of the human BCDX2 complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA repair protein RAD51 homolog 2, DNA repair protein RAD51 homolog 3, ... | | Authors: | Jia, L, Wasmuth, E.V, Ruben, E.A, Sung, P, Rawal, Y, Greene, E.C, Meir, A, Olsen, S.K. | | Deposit date: | 2022-11-29 | | Release date: | 2023-06-21 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural insights into BCDX2 complex function in homologous recombination.
Nature, 619, 2023
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6OPS
 | | HIV-1 Protease NL4-3 WT in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3 | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6OPW
 | | HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, A71V, V82F, I84V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2019-04-25 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
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6IJI
 | | Crystal structure of PDE10 in complex with inhibitor 2b | | Descriptor: | 2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione, MAGNESIUM ION, ZINC ION, ... | | Authors: | Huang, Y.Y, Yu, Y.F, Zhang, C, Wu, D, Wu, Y, Luo, H.B. | | Deposit date: | 2018-10-10 | | Release date: | 2019-04-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Validation of Phosphodiesterase-10 as a Novel Target for Pulmonary Arterial Hypertension via Highly Selective and Subnanomolar Inhibitors.
J. Med. Chem., 62, 2019
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3E4A
 | | Human IDE-inhibitor complex at 2.6 angstrom resolution | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, ACETIC ACID, HYDROXAMATE PEPTIDE II1, ... | | Authors: | Malito, E, Leissring, M.A, Choi, S, Cuny, G.D, Tang, W.J. | | Deposit date: | 2008-08-11 | | Release date: | 2009-05-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Designed inhibitors of insulin-degrading enzyme regulate the catabolism and activity of insulin.
Plos One, 5, 2010
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8XMS
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9ERY
 | | Co-crystal strucutre of PD-L1 with low molecular weight inhibitor | | Descriptor: | 5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile, Programmed cell death 1 ligand 1, SULFATE ION | | Authors: | Plewka, J, Magiera-Mularz, K, Zhang, W. | | Deposit date: | 2024-03-25 | | Release date: | 2024-07-24 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, synthesis, and evaluation of antitumor activity of 2-arylmethoxy-4-(2-fluoromethyl-biphenyl-3-ylmethoxy) benzylamine derivatives as PD-1/PD-l1 inhibitors.
Eur.J.Med.Chem., 276, 2024
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6MN3
 | | Crystal structure of aminoglycoside acetyltransferase AAC(3)-IVa, apoenzyme | | Descriptor: | Aminoglycoside N(3)-acetyltransferase, AAC(3)-IVa, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Evdokimova, E, Wawrzak, Z, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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6MN0
 | | Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, H168A mutant in complex with acetyl-CoA | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, ACETYL COENZYME *A, Aminoglycoside N(3)-acetyltransferase, ... | | Authors: | Stogios, P.J, Skarina, T, Zu, X, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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4Y7B
 | | Factor Xa complex with GTC000441 | | Descriptor: | 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X | | Authors: | Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S. | | Deposit date: | 2015-02-13 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Factor Xa complex with GTC000441
to be published
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8GRR
 | | Complex of FMDV A/WH/CHA/09 and bovine neutralizing scFv antibody W125 | | Descriptor: | A/WH/CHA/09 VP1, A/WH/CHA/09 VP2, A/WH/CHA/09 VP3, ... | | Authors: | He, Y, Kun, L. | | Deposit date: | 2022-09-02 | | Release date: | 2023-10-11 | | Last modified: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (3.72 Å) | | Cite: | Conserved antigen structures and antibody-driven variations on foot-and-mouth disease virus serotype A revealed by bovine neutralizing monoclonal antibodies.
Plos Pathog., 19, 2023
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