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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6NKL
 | | 2.2 A resolution structure of VapBC-1 from nontypeable Haemophilus influenzae | | Descriptor: | Antitoxin VapB1, Ribonuclease VapC | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Molinaro, A.L, Daines, D.A. | | Deposit date: | 2019-01-07 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection.
J.Bacteriol., 201, 2019
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6XN1
 | | Crystal structure of the GH43_1 enzyme from Xanthomonas citri complexed with xylose | | Descriptor: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Morais, M.A.B, Tonoli, C.C.C, Santos, C.R, Murakami, M.T. | | Deposit date: | 2020-07-02 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.
Nat Commun, 12, 2021
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7RS7
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-30 | | Descriptor: | (1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4WT2
 | | Co-crystal Structure of MDM2 in Complex with AM-7209 | | Descriptor: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-10-30 | | Release date: | 2014-12-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction.
J.Med.Chem., 57, 2014
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8ABP
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6Q7C
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL11 | | Descriptor: | 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.049 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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8OOR
 | | CryoEM Structure INO80core Hexasome complex Rvb core refinement state2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin-related protein 5, ... | | Authors: | Zhang, M, Jungblut, A, Hoffmann, T, Eustermann, S. | | Deposit date: | 2023-04-05 | | Release date: | 2023-07-26 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Hexasome-INO80 complex reveals structural basis of noncanonical nucleosome remodeling.
Science, 381, 2023
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8W02
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6NLP
 | | The crystal structure of an ABC transporter periplasmic binding protein YdcS from Escherichia coli BW25113 | | Descriptor: | 1,2-ETHANEDIOL, Bacterial extracellular solute-binding family protein, IMIDAZOLE | | Authors: | Tan, K, SKarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-01-08 | | Release date: | 2019-01-23 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of an ABC transporter periplasmic binding protein YdcS from Escherichia coli BW25113
To Be Published
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8OUS
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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6NMS
 | | Blocking Fab 136 anti-SIRP-alpha antibody in complex with SIRP-alpha Variant 1 | | Descriptor: | Fab 136 anti-SIRP-alpha antibody Variable Heavy Chain, Fab 136 anti-SIRP-alpha antibody Variable Light Chain, Tyrosine-protein phosphatase non-receptor type substrate 1 | | Authors: | Wibowo, A.S, Carter, J.J, Sim, J. | | Deposit date: | 2019-01-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of high affinity, pan-allelic, and pan-mammalian reactive antibodies against the myeloid checkpoint receptor SIRP alpha.
Mabs, 11, 2019
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6T61
 | | A model of the EIAV CA-SP hexamer (C2) from Gag-deltaMA tubes assembled at pH8 | | Descriptor: | Gag polyprotein | | Authors: | Dick, R.A, Xu, C, Morado, D.R, Kravchuk, V, Ricana, C.L, Lyddon, T.D, Broad, A.M, Feathers, J.R, Johnson, M.C, Vogt, V.M, Perilla, J.R, Briggs, J.A.G, Schur, F.K.M. | | Deposit date: | 2019-10-17 | | Release date: | 2020-01-15 | | Last modified: | 2022-03-30 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structures of immature EIAV Gag lattices reveal a conserved role for IP6 in lentivirus assembly.
Plos Pathog., 16, 2020
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6VLG
 | | Crystal structure of mouse alpha 1,6-fucosyltransferase, FUT8 bound to GDP | | Descriptor: | Alpha-(1,6)-fucosyltransferase, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Jarva, M.A, Dramicanin, M, Lingford, J.P, Mao, R, John, A, Goddard-Borger, E.D. | | Deposit date: | 2020-01-23 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of substrate recognition and catalysis by fucosyltransferase 8.
J.Biol.Chem., 295, 2020
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6VM8
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8OUR
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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6W1I
 | | Re-interpretation of ppGpp (G4P) electron density in the deposited crystal structure of Xanthine phosphoribosyltransferase (XPRT) (1Y0B). | | Descriptor: | GUANOSINE-5',3'-TETRAPHOSPHATE, SODIUM ION, Xanthine phosphoribosyltransferase | | Authors: | Satyshur, K.A, Anderson, B.W, Keck, J.L, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2020-03-04 | | Release date: | 2020-07-29 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Mechanism of Regulation of the Purine Salvage Enzyme XPRT by the Alarmones pppGpp, ppGpp, and pGpp.
J.Mol.Biol., 432, 2020
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8S8V
 | | OPR3 variant R283D in its monomeric form | | Descriptor: | 12-oxophytodienoate reductase 3, FLAVIN MONONUCLEOTIDE | | Authors: | Bijelic, A, Macheroux, P, Kerschbaumer, B. | | Deposit date: | 2024-03-07 | | Release date: | 2024-08-14 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Analysis of homodimer formation in 12-oxophytodienoate reductase 3 in solutio and crystallo challenges the physiological role of the dimer.
Sci Rep, 14, 2024
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8D0O
 | | Human alpha1,3-fucosyltransferase FUT9, heavy atom derivative | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9, CESIUM ION, ... | | Authors: | Kadirvelraj, R, Wood, Z.A. | | Deposit date: | 2022-05-26 | | Release date: | 2023-05-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for Lewis antigen synthesis by the alpha 1,3-fucosyltransferase FUT9.
Nat.Chem.Biol., 19, 2023
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6Q2W
 | | Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist | | Descriptor: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma | | Authors: | Ciesielski, F, Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019
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8S31
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7TSQ
 | | Structure of Enterobacter cloacae Cap2 bound to CdnD02 C-terminus, AMP state | | Descriptor: | ADENOSINE MONOPHOSPHATE, Cap2, Cyclic AMP-AMP-GMP synthase, ... | | Authors: | Ye, Q, Gu, Y, Ledvina, H.E, Quan, Y, Lau, R.K, Zhou, H, Whiteley, A.T, Corbett, K.D. | | Deposit date: | 2022-01-31 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | An E1-E2 fusion protein primes antiviral immune signalling in bacteria.
Nature, 616, 2023
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6WBX
 | | Single-Particle Cryo-EM Structure of Arabinofuranosyltransferase AftD from Mycobacteria, Mutant R1389S Class 1 | | Descriptor: | CALCIUM ION, DUF3367 domain-containing protein | | Authors: | Tan, Y.Z, Zhang, L, Rodrigues, J, Zheng, R.B, Giacometti, S.I, Rosario, A.L, Kloss, B, Dandey, V.P, Wei, H, Brunton, R, Raczkowski, A.M, Athayde, D, Catalao, M.J, Pimentel, M, Clarke, O.B, Lowary, T.L, Archer, M, Niederweis, M, Potter, C.S, Carragher, B, Mancia, F. | | Deposit date: | 2020-03-27 | | Release date: | 2020-05-13 | | Last modified: | 2020-06-03 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Cryo-EM Structures and Regulation of Arabinofuranosyltransferase AftD from Mycobacteria.
Mol.Cell, 78, 2020
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7TO3
 | | Structure of Enterobacter cloacae Cap2-CdnD02 2:2 complex | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Gu, Y, Ye, Q, Ledvina, H.E, Quan, Y, Lau, R.K, Zhou, H, Whiteley, A.T, Corbett, K.D. | | Deposit date: | 2022-01-22 | | Release date: | 2023-01-11 | | Last modified: | 2023-04-26 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | An E1-E2 fusion protein primes antiviral immune signalling in bacteria.
Nature, 616, 2023
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