6WTN
 
 | | Human JAK2 JH1 domain in complex with Ruxolitinib | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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6WTP
 | | Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 | | Descriptor: | GLYCEROL, Tyrosine-protein kinase JAK2, tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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6WTO
 | | Human JAK2 JH1 domain in complex with Baricitinib | | Descriptor: | 1,2-ETHANEDIOL, Baricitinib, Tyrosine-protein kinase JAK2 | | Authors: | Yu, S, Nithianantham, S, Fischer, M. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Blood, 138, 2021
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6XYG
 | | Femtosecond structure of bovine trypsin at room temperature | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Jensen, M. | | Deposit date: | 2020-01-30 | | Release date: | 2021-02-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.50000238 Å) | | Cite: | High-resolution macromolecular crystallography at the FemtoMAX beamline with time-over-threshold photon detection
J.Synchrotron Radiat., 2021
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6S4T
 | | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | | Descriptor: | 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid, Oxysterols receptor LXR-beta | | Authors: | Sandmark, J, Jansson, A. | | Deposit date: | 2019-06-28 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Commun Biol, 2, 2019
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6S5K
 | | LXRbeta ligand binding domain in complex with small molecule inhibitors | | Descriptor: | 3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione, Oxysterols receptor LXR-beta | | Authors: | Petersen, J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-12-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Commun Biol, 2, 2019
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6TRE
 | | Structure of the RBM3/collar region of the Salmonella flagella MS-ring protein FliF with 32-fold symmetry applied | | Descriptor: | Flagellar M-ring protein | | Authors: | Johnson, S, Fong, Y.H, Deme, J.C, Furlong, E.J, Kuhlen, L, Lea, S.M. | | Deposit date: | 2019-12-18 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of the bacterial flagellar rotor MS-ring: a minimum inventory/maximum diversity system.
To Be Published
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6QPK
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6S4U
 | | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | | Descriptor: | 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide, Oxysterols receptor LXR-beta | | Authors: | Sandmark, J, Jansson, A. | | Deposit date: | 2019-06-28 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Commun Biol, 2, 2019
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6TNR
 | | PI3K delta in complex with N[5(7{2[4(2hydroxypropan2yl)piperidin1 yl]ethoxy}1,3dihydro2benzofuran5yl)2 methoxypyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Henley, Z.A, Barton, N, Down, K. | | Deposit date: | 2019-12-10 | | Release date: | 2020-01-01 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of Orally Bioavailable PI3K delta Inhibitors and Identification of Vps34 as a Key Selectivity Target.
J.Med.Chem., 63, 2020
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6S4N
 | | LXRbeta ligand binding domain in comlpex with small molecule inhibitors | | Descriptor: | 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid, Oxysterols receptor LXR-beta, SULFATE ION | | Authors: | Sandmark, J, Jansson, A. | | Deposit date: | 2019-06-28 | | Release date: | 2019-11-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Commun Biol, 2, 2019
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1LU0
 | | Atomic Resolution Structure of Squash Trypsin Inhibitor: Unexpected Metal Coordination | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, GLYCEROL, SULFATE ION, ... | | Authors: | Thaimattam, R, Tykarska, E, Bierzynski, A, Sheldrick, G.M, Jaskolski, M. | | Deposit date: | 2002-05-21 | | Release date: | 2002-08-28 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Atomic resolution structure of squash trypsin inhibitor: unexpected metal coordination.
Acta Crystallogr.,Sect.D, 58, 2002
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5PGW
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE | | Descriptor: | 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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5PGV
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE | | Descriptor: | 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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8G1R
 | | A Vibrio cholerae viral satellite enables efficient horizontal transfer by using an external scaffold to assemble hijacked coat proteins into small capsids | | Descriptor: | Serine protease, major head protein | | Authors: | Subramanian, S, Boyd, C.M, Seed, K.D, Parent, K.N. | | Deposit date: | 2023-02-02 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-24 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | A Vibrio cholerae viral satellite maximizes its spread and inhibits phage by remodeling hijacked phage coat proteins into small capsids.
Elife, 12, 2024
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5QCM
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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6ZWK
 | | Crystal structure of the phosphorylated C-terminal tail of histone H2AX in complex with a specific nanobody (C6 gammaXbody) | | Descriptor: | CHLORIDE ION, Histone H2AX, SODIUM ION, ... | | Authors: | McEwen, A.G, Moeglin, E, Desplancq, D, Weiss, E, Poterszman, A. | | Deposit date: | 2020-07-28 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A Novel Nanobody Precisely Visualizes Phosphorylated Histone H2AX in Living Cancer Cells under Drug-Induced Replication Stress.
Cancers (Basel), 13, 2021
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6LH8
 | | Structure of aerolysin-like protein (Bombina maxima) | | Descriptor: | aerolysin-like protein | | Authors: | Bian, X.L, Wang, Q.Q, Li, X, Teng, M.Q, Zhang, Y. | | Deposit date: | 2019-12-07 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | A cellular endolysosome-modulating pore-forming protein from a toad is negatively regulated by its paralog under oxidizing conditions.
J.Biol.Chem., 295, 2020
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6LHZ
 | | Structure of aerolysin-like protein (Bombina maxima) | | Descriptor: | aerolysin-like protein | | Authors: | Bian, X.L, Wang, Q.Q, Li, X, Teng, M.Q, Zhang, Y. | | Deposit date: | 2019-12-10 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | A cellular endolysosome-modulating pore-forming protein from a toad is negatively regulated by its paralog under oxidizing conditions.
J.Biol.Chem., 295, 2020
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8DSO
 | | Structure of cIAP1, BTK and BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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8DSF
 | | Structure of cIAP1 with BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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6CT6
 | | Crystal structure of lactate dehydrogenase from Eimeria maxima with NADH and oxamate | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Lactate dehydrogenase, OXAMIC ACID, ... | | Authors: | Wirth, J.D, Xu, C, Theobald, D.L. | | Deposit date: | 2018-03-22 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.705 Å) | | Cite: | The Mechanistic, Structural, and Evolutionary Origin of Lactate Dehydrogenase Substrate Specificity in Apicomplexa
To Be Published
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5JPL
 | | LP2006, a handcuff-topology lasso peptide antibiotic | | Descriptor: | Uncharacterized protein | | Authors: | Tietz, J.I, Schwalen, C.J, Blair, P.M, Zakai, U.I, Mitchell, D.A. | | Deposit date: | 2016-05-03 | | Release date: | 2017-03-01 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A new genome-mining tool redefines the lasso peptide biosynthetic landscape.
Nat. Chem. Biol., 13, 2017
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2CTI
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1EJE
 | | CRYSTAL STRUCTURE OF AN FMN-BINDING PROTEIN | | Descriptor: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, NICKEL (II) ION, ... | | Authors: | Christendat, D, Saridakis, V, Bochkarev, A, Arrowsmith, C, Edwards, A.M, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2000-03-02 | | Release date: | 2000-10-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural proteomics of an archaeon.
Nat.Struct.Biol., 7, 2000
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