6MN4
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![BU of 6mn4 by Molmil](/molmil-images/mine/6mn4) | Crystal structure of aminoglycoside acetyltransferase AAC(3)-IVa, H154A mutant, in complex with apramycin | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, APRAMYCIN, ... | Authors: | Stogios, P.J, Evdokimova, E, Michalska, K, 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 (2.8 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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5IWM
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![BU of 5iwm by Molmil](/molmil-images/mine/5iwm) | 2.5A structure of GSK945237 with S.aureus DNA gyrase and DNA. | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*TP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*GP*CP*GP*GP*TP*GP*AP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), ... | Authors: | Bax, B.D, Miles, T.J. | Deposit date: | 2016-03-22 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases. Bioorg.Med.Chem.Lett., 26, 2016
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6MN0
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![BU of 6mn0 by Molmil](/molmil-images/mine/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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7STF
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![BU of 7stf by Molmil](/molmil-images/mine/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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8W6V
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![BU of 8w6v by Molmil](/molmil-images/mine/8w6v) | |
5IWI
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![BU of 5iwi by Molmil](/molmil-images/mine/5iwi) | 1.98A structure of GSK945237 with S.aureus DNA gyrase and singly nicked DNA | Descriptor: | (1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one, CHLORIDE ION, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*AP*CP*CP*GP*CP*AP*CP*A)-3'), ... | Authors: | Bax, B.D, Miles, T.J. | Deposit date: | 2016-03-22 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Novel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases. Bioorg.Med.Chem.Lett., 26, 2016
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6MN3
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![BU of 6mn3 by Molmil](/molmil-images/mine/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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6CGO
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![BU of 6cgo by Molmil](/molmil-images/mine/6cgo) | Molecular basis for condensation domain-mediated chain release from the enacyloxin polyketide synthase | Descriptor: | Condensation domain protein, PHOSPHATE ION | Authors: | Valentic, T.R, Tsai, S.C, Challis, G.L, Lewandowski, J.R, Kosol, S, Gallo, A, Griffiths, D, Masschelein, J.L, Jenner, M, De los Santos, E. | Deposit date: | 2018-02-20 | Release date: | 2019-02-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for chain release from the enacyloxin polyketide synthase. Nat.Chem., 11, 2019
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7P4M
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![BU of 7p4m by Molmil](/molmil-images/mine/7p4m) | |
7P4Q
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![BU of 7p4q by Molmil](/molmil-images/mine/7p4q) | |
7P4P
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![BU of 7p4p by Molmil](/molmil-images/mine/7p4p) | |
5EFX
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![BU of 5efx by Molmil](/molmil-images/mine/5efx) | Crystal structure of Rho GTPase regulator | Descriptor: | Rho guanine nucleotide exchange factor 2 | Authors: | Jiang, Y, Ouyang, S, Liu, Z.J. | Deposit date: | 2015-10-26 | Release date: | 2016-06-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.451 Å) | Cite: | Crystal structure of hGEF-H1 PH domain provides insight into incapability in phosphoinositide binding Biochem.Biophys.Res.Commun., 471, 2016
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5GSA
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![BU of 5gsa by Molmil](/molmil-images/mine/5gsa) | EED in complex with an allosteric PRC2 inhibitor | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-08-15 | Release date: | 2017-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of Nat. Chem. Biol., 13, 2017
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2J38
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![BU of 2j38 by Molmil](/molmil-images/mine/2j38) | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | Descriptor: | 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Senger, S, Convery, M.A, Chan, C, Watson, N.S. | Deposit date: | 2006-08-18 | Release date: | 2006-09-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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2J34
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![BU of 2j34 by Molmil](/molmil-images/mine/2j34) | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Senger, S, Convery, M.A, Chan, C, Watson, N.S. | Deposit date: | 2006-08-18 | Release date: | 2006-09-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
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6DXH
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![BU of 6dxh by Molmil](/molmil-images/mine/6dxh) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 4-(4-tert-butylphenyl)-4-oxobutanoate | Descriptor: | 4-(4-tert-butylphenyl)-4-oxobutanoic acid, UNKNOWN ATOM OR ION, Ubiquitin carboxyl-terminal hydrolase 5, ... | Authors: | Harding, R.J, Mann, M.K, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Schapira, M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-06-28 | Release date: | 2018-07-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain. J.Med.Chem., 62, 2019
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6DXT
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![BU of 6dxt by Molmil](/molmil-images/mine/6dxt) | Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate | Descriptor: | 1,2-ETHANEDIOL, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid, UNKNOWN ATOM OR ION, ... | Authors: | Mann, M.K, Harding, R.J, Ravichandran, M, Ferreira de Freitas, R, Franzoni, I, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Schapira, M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-06-29 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of Small Molecule Antagonists of the USP5 Zinc Finger Ubiquitin-Binding Domain. J.Med.Chem., 62, 2019
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6T8P
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![BU of 6t8p by Molmil](/molmil-images/mine/6t8p) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide, IODIDE ION, ... | Authors: | Blaesse, M, Venalainen, J. | Deposit date: | 2019-10-24 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6T8Q
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![BU of 6t8q by Molmil](/molmil-images/mine/6t8q) | HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide | Descriptor: | (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ... | Authors: | Blaesse, M, Venalainen, J. | Deposit date: | 2019-10-24 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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6T2M
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![BU of 6t2m by Molmil](/molmil-images/mine/6t2m) | VDR-ZK168281 complex | Descriptor: | Nuclear receptor coactivator 1, Vitamin D3 receptor A, ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate | Authors: | Rochel, N, Belorusova, A.Y. | Deposit date: | 2019-10-09 | Release date: | 2020-08-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Analysis of VDR Complex with ZK168281 Antagonist. J.Med.Chem., 63, 2020
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7KES
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![BU of 7kes by Molmil](/molmil-images/mine/7kes) | Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in complex with apramycin and CoA | Descriptor: | APRAMYCIN, Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, ... | Authors: | Stogios, P.J, Skarina, T, Michalska, K, Xu, Z, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-10-12 | Release date: | 2020-10-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.36 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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7KXI
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![BU of 7kxi by Molmil](/molmil-images/mine/7kxi) | Structure of XL5-ligated hRpn13 Pru domain | Descriptor: | 2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid, Proteasomal ubiquitin receptor ADRM1 | Authors: | Lu, X, Walters, K.J. | Deposit date: | 2020-12-03 | Release date: | 2021-12-15 | Last modified: | 2021-12-29 | Method: | SOLUTION NMR | Cite: | Structure-guided bifunctional molecules hit a DEUBAD-lacking hRpn13 species upregulated in multiple myeloma. Nat Commun, 12, 2021
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7KP6
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![BU of 7kp6 by Molmil](/molmil-images/mine/7kp6) | Structure of Ack1 kinase in complex with a selective inhibitor | Descriptor: | 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine, Activated CDC42 kinase 1, CHLORIDE ION | Authors: | Thakur, M.K, Miller, W.T, Mahajan, N, Seeliger, M.A. | Deposit date: | 2020-11-10 | Release date: | 2022-02-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance. Nat Commun, 13, 2022
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7LAP
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![BU of 7lap by Molmil](/molmil-images/mine/7lap) | Crystal structure of aminoglycoside acetyltransferase AAC(3)-Xa | Descriptor: | Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, D(-)-TARTARIC ACID, ... | Authors: | Stogios, P.J, Skarina, T, Kim, Y, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-01-06 | Release date: | 2021-02-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 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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7LAO
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![BU of 7lao by Molmil](/molmil-images/mine/7lao) | Crystal structure of aminoglycoside acetyltransferase AAC(3)-IIb | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Aminoglycoside N(3)-acetyltransferase III, MAGNESIUM ION | Authors: | Stogios, P.J, Evdokimova, E, Osipiuk, J, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-01-06 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.92 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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