5TTG
 
 | | Crystal structure of catalytic domain of GLP with MS012 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | DONG, A, ZENG, H, LIU, J, XIONG, Y, BABAULT, N, JIN, J, TEMPEL, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, WU, H, BROWN, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-11-03 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
J. Med. Chem., 60, 2017
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8G21
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6Q5A
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7E2E
 | | Crystal structure of the Estrogen-Related Receptor alpha (ERRalpha) ligand-binding domain (LBD) in complex with an agonist DS45500853 and a PGC-1alpha peptide | | Descriptor: | 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone, IODIDE ION, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, ... | | Authors: | Ito, S, Shinozuka, T, Kimura, T, Izumi, M, Wakabayashi, K. | | Deposit date: | 2021-02-05 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of a Novel Class of ERR alpha Agonists.
Acs Med.Chem.Lett., 12, 2021
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7RI5
 | | Structure of a BAM in MSP1E3D1 nanodiscs at 4 Angstrom resolution | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI6
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7RI7
 | | The structure of BAM in MSP1D1 nanodiscs | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI9
 | | The structure of BAM in MSP1E3D1 at 6.9 Angstrom resolution | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (6.9 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI8
 | | The structure of BAM in MSP2N2 nanodiscs | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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6G3V
 | | Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine | | Descriptor: | Carbonic anhydrase 1, GLYCEROL, ZINC ION, ... | | Authors: | Ferraroni, M, Supuran, C.T, Angeli, A. | | Deposit date: | 2018-03-26 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Famotidine, an Antiulcer Agent, Strongly InhibitsHelicobacter pyloriand Human Carbonic Anhydrases.
ACS Med Chem Lett, 9, 2018
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6Q55
 | | Crystal structure of Cryptosporidium hominis CPSF3 in complex with Compound 61 | | Descriptor: | 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid, Cleavage and Polyadenylation Specificity Factor 3 (CPSF3), GLYCEROL, ... | | Authors: | Palencia, A, Swale, C. | | Deposit date: | 2018-12-07 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Metal-captured inhibition of pre-mRNA processing activity by CPSF3 controls Cryptosporidium infection.
Sci Transl Med, 11, 2019
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7XHQ
 | | Small-molecule Allosteric Regulation Mechanism of SHP2 | | Descriptor: | 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Luo, Y, Zhu, J, Yu, K, Liu, B. | | Deposit date: | 2022-04-09 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one.
J Enzyme Inhib Med Chem, 38, 2023
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1A82
 | | DETHIOBIOTIN SYNTHETASE FROM ESCHERICHIA COLI, COMPLEX WITH SUBSTRATES ATP AND DIAMINOPELARGONIC ACID | | Descriptor: | 7,8-DIAMINO-NONANOIC ACID, ADENOSINE-5'-TRIPHOSPHATE, DETHIOBIOTIN SYNTHETASE, ... | | Authors: | Kaeck, H, Gibson, K.J, Lindqvist, Y, Schneider, G. | | Deposit date: | 1998-03-31 | | Release date: | 1999-05-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Snapshot of a phosphorylated substrate intermediate by kinetic crystallography.
Proc.Natl.Acad.Sci.USA, 95, 1998
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9CBT
 | | Crystal structure of human sirtuin 3 fragment (residues 118-399) bound to intermediates from reaction with NAD and inhibitor NH6-10 | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-6-[[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-6-oxidanyl-2-tridecyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]-1-oxidanylidene-1-[2-(triethyl-$l^{4}-azanyl)ethylamino]hexan-2-yl]carbamate, 2-{[(2S)-6-[(Z)-(1-{[(2R,3R,4R,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4-hydroxy-2-sulfanyloxolan-3-yl]oxy}tetradecylidene)amino]-2-{[(benzyloxy)carbonyl]amino}hexanoyl]amino}-N,N,N-triethylethan-1-aminium (non-preferred name), NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Fenwick, M.K, Young, H.J, Lin, H. | | Deposit date: | 2024-06-20 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human sirtuin 3 fragment (residues 118-399) bound to intermediates from reaction with NAD and inhibitor NH6-10
To Be Published
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5OU1
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) | | Descriptor: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OU3
 | | M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080) | | Descriptor: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OU2
 | | M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) | | Descriptor: | 4-(4-bromophenyl)-1H-imidazole, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | | Deposit date: | 2017-08-23 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OY4
 | | GSK3beta complex with N-(6-(3,4-dihydroxyphenyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide | | Descriptor: | Glycogen synthase kinase-3 beta, Proto-oncogene FRAT1, SULFATE ION, ... | | Authors: | Bax, B.D, Convery, M.A. | | Deposit date: | 2017-09-07 | | Release date: | 2017-11-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | From PIM1 to PI3K delta via GSK3 beta : Target Hopping through the Kinome.
ACS Med Chem Lett, 8, 2017
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7YLY
 | | yeast TRiC-plp2 complex at S5 closed TRiC state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, MAGNESIUM ION, ... | | Authors: | Han, W.Y. | | Deposit date: | 2022-07-27 | | Release date: | 2023-03-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural basis of plp2-mediated cytoskeletal protein folding by TRiC/CCT.
Sci Adv, 9, 2023
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8SVY
 | | MBP-Mcl1 in complex with ligand 10 | | Descriptor: | (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Miller, B.R, Shaffer, P. | | Deposit date: | 2023-05-17 | | Release date: | 2023-08-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of MCL-1.
Acs Med.Chem.Lett., 14, 2023
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8S9H
 | | Crystal structure of monkey TLR7 ectodomain with compound 14 | | Descriptor: | (3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Critton, D.A. | | Deposit date: | 2023-03-28 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.437 Å) | | Cite: | Identification and Optimization of Small Molecule Pyrazolopyrimidine TLR7 Agonists for Applications in Immuno-oncology.
Acs Med.Chem.Lett., 15, 2024
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5NI5
 | | Ligand complex of RORg LBD | | Descriptor: | Nuclear receptor ROR-gamma, SODIUM ION, tethered SRC2-2 peptide, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-03-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5NI8
 | | Ligand complex of RORg LBD | | Descriptor: | 2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-03-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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5NSP
 | | Crystal structure of TNKS2 in complex with OD334 | | Descriptor: | 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile, BICARBONATE ION, GLYCEROL, ... | | Authors: | Nkizinkiko, Y, Haikarainen, T, Lehtio, L. | | Deposit date: | 2017-04-26 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.
J. Med. Chem., 60, 2017
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5CCM
 | | Crystal structure of SMYD3 with SAM and EPZ030456 | | Descriptor: | 6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Boriack-Sjodin, P.A. | | Deposit date: | 2015-07-02 | | Release date: | 2015-09-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor.
Acs Med.Chem.Lett., 7, 2016
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