3OT9
 
 | | Phosphopentomutase from Bacillus cereus bound to glucose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Panosian, T.D, Nannemann, D.P, Watkins, G, Phalen, V, Wadzinski, B, Bachmann, B.O, Iverson, T.M. | | Deposit date: | 2010-09-10 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Bacillus cereus Phosphopentomutase Is an Alkaline Phosphatase Family Member That Exhibits an Altered Entry Point into the Catalytic Cycle.
J.Biol.Chem., 286, 2011
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4EHE
 | | B-Raf Kinase Domain in Complex with an Aminothienopyrimidine-based Inhibitor | | Descriptor: | 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl}thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C. | | Deposit date: | 2012-04-02 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Potent and selective aminopyrimidine-based B-raf inhibitors with favorable physicochemical and pharmacokinetic properties.
J.Med.Chem., 55, 2012
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6BJQ
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4EHM
 | | RabGGTase in complex with covalently bound Psoromic acid | | Descriptor: | 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Deraeve, C, Bon, R.S, Alexandrov, K, Waldmann, H, Wu, Y.W, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2012-04-02 | | Release date: | 2012-05-30 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Psoromic Acid is a Selective and Covalent Rab-Prenylation Inhibitor Targeting Autoinhibited RabGGTase
J.Am.Chem.Soc., 134, 2012
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4DOC
 | | Ternary complex of dna polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monochlororomethylene triphosphate:binding of S-isomer | | Descriptor: | 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine, C C G A C C G C G C A T C A G C, CHLORIDE ION, ... | | Authors: | Batra, V.K. | | Deposit date: | 2012-02-09 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Beta,gamma-CHF- and beta,gamma-CHCl-dGTP Diastereomers: Synthesis, Discrete (31)P NMR Signatures, and Absolute Configurations of New Stereochemical Probes for DNA Polymerases
J.Am.Chem.Soc., 134, 2012
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4DD8
 | | ADAM-8 metalloproteinase domain with bound batimastat | | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Hall, T, Shieh, H.S, Day, J.E, Caspers, N, Chrencik, J.E, Williams, J.M, Pegg, L.E, Pauley, A.M, Moon, A.F, Krahn, J.M, Fischer, D.H, Kiefer, J.R, Tomasselli, A.G, Zack, M.D. | | Deposit date: | 2012-01-18 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
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7KI0
 | | Semaglutide-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in Complex with Gs protein | | Descriptor: | 17-amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecan-1-oic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Zhang, X, Belousoff, M.J, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure and dynamics of semaglutide- and taspoglutide-bound GLP-1R-Gs complexes.
Cell Rep, 36, 2021
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6FBV
 | | Single particle cryo em structure of Mycobacterium tuberculosis RNA polymerase in complex with Fidaxomicin | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Das, K, Lin, W, Ebright, E. | | Deposit date: | 2017-12-19 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3).
Mol. Cell, 70, 2018
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4LXD
 | | Bcl_2-Navitoclax Analog (without Thiophenyl) Complex | | Descriptor: | 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide, Apoptosis regulator Bcl-2 | | Authors: | Park, C.H. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.
NAT.MED. (N.Y.), 19, 2013
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6FGM
 | | The NMR solution structure of the peptide AC12 from Hypsiboas raniceps | | Descriptor: | ALA-CYS-PHE-LEU-THR-ARG-LEU-GLY-THR-TYR-VAL-CYS | | Authors: | Popov, C.S.F.C, Simas, B.S, Goodfellow, B.J, Bocca, A.L, Andrade, P.B, Pereira, D, Valentao, P, Pereira, P.J.B, Rodrigues, J.E, Veloso Jr, P.H.H, Rezende, T.M.B. | | Deposit date: | 2018-01-11 | | Release date: | 2019-01-09 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion.
Peptides, 113, 2019
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7KI1
 | | Taspoglutide-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in Complex with Gs Protein | | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Zhang, X, Belousoff, M.J, Danev, R, Sexton, P.M, Wootten, D. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structure and dynamics of semaglutide- and taspoglutide-bound GLP-1R-Gs complexes.
Cell Rep, 36, 2021
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4E1R
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3P3T
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4E22
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3P9T
 | | SmeT-Triclosan complex | | Descriptor: | Repressor, SULFATE ION, TRICLOSAN | | Authors: | Hernandez, A, Ruiz, F.M, Romero, A, Martinez, J.L. | | Deposit date: | 2010-10-18 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The Binding of Triclosan to SmeT, the Repressor of the Multidrug Efflux Pump SmeDEF, Induces Antibiotic Resistance in Stenotrophomonas maltophilia.
Plos Pathog., 7, 2011
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4L33
 | | Tankyrase 2 in complex with cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-06-05 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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3PAG
 | | Crystal structure of the V130D mutant of OXA-24/40 in complex with doripenem | | Descriptor: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, SULFATE ION | | Authors: | Powers, R.A, Leonard, D.A, Schneider, K.D. | | Deposit date: | 2010-10-19 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structures of the Class D Carbapenemase OXA-24 from Acinetobacter baumannii in Complex with Doripenem.
J.Mol.Biol., 406, 2011
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6CPT
 | | crystal structure of yeast caPDE2 in complex with IBMX | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, Phosphodiesterase, ... | | Authors: | Ke, h, Wang, Y. | | Deposit date: | 2018-03-14 | | Release date: | 2019-02-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions.
Biochemistry, 57, 2018
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6EZX
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-07 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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4L0I
 | | Tankyrase 2 catalytic domain in complex with ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate | | Descriptor: | SULFATE ION, Tankyrase-2, ZINC ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-05-31 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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4L0T
 | | Tankyrase 2 in complex with 4'-nitro flavone | | Descriptor: | 2-(4-nitrophenyl)-4H-chromen-4-one, GLYCEROL, SULFATE ION, ... | | Authors: | Narwal, M, Haikarainen, T, Lehtio, L. | | Deposit date: | 2013-06-01 | | Release date: | 2013-10-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity.
J.Med.Chem., 56, 2013
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6F4P
 | | Human JMJD5 in complex with MN, NOG and RPS6 (129-144) (complex-1) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 40S ribosomal protein S6, JmjC domain-containing protein 5, ... | | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | | Deposit date: | 2017-11-29 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | JMJD5 is a human arginyl C-3 hydroxylase.
Nat Commun, 9, 2018
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6CJV
 | | Carbonic anhydrase IX-mimic in complex with sucralose | | Descriptor: | 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION | | Authors: | Lomelino, C.L, Murray, A.B, McKenna, R. | | Deposit date: | 2018-02-26 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.547 Å) | | Cite: | Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
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3OY3
 | | Crystal structure of ABL T315I mutant kinase domain bound with a DFG-out inhibitor AP24589 | | Descriptor: | 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide, Tyrosine-protein kinase ABL1 | | Authors: | Zhou, T, Commodore, L, Huang, W.S, Wang, Y, Thomas, M, Keats, J, Xu, Q, Rivera, V, Shakespeare, W.C, Clackson, T, Dalgarno, D.C, Zhu, X. | | Deposit date: | 2010-09-22 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance.
Chem.Biol.Drug Des., 77, 2011
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