6P5R
 
 | | Structure of T. brucei MERS1-GDP complex | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Mitochondrial edited mRNA stability factor 1 | | Authors: | Schumacher, M.A. | | Deposit date: | 2019-05-30 | | Release date: | 2019-11-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structures of MERS1, the 5' processing enzyme of mitochondrial mRNAs inTrypanosoma brucei.
Rna, 26, 2020
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6OZA
 | | Crystal structure of the phycocyanobilin-bound GAF domain from a cyanobacterial phytochrome | | Descriptor: | PHYCOCYANOBILIN, Two-component sensor histidine kinase | | Authors: | Heewhan, S, Xiaoli, Z, Yafang, S, Zhong, R, Wolfgang, G, Kai, H.Z, Xiaojing, Y. | | Deposit date: | 2019-05-15 | | Release date: | 2020-05-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | The interplay between chromophore and protein determines the extended excited state dynamics in a single-domain phytochrome.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6OYW
 | | ASK1 kinase domain in complex with Compound 11 | | Descriptor: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase 5 | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-05-15 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.603 Å) | | Cite: | Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
J.Med.Chem., 62, 2019
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6PQV
 | | E. coli ATP Synthase State 1e | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | Authors: | Stewart, A.G, Sobti, M, Walshe, J.L. | | Deposit date: | 2019-07-10 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures provide insight into how E. coli F1FoATP synthase accommodates symmetry mismatch.
Nat Commun, 11, 2020
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6PCH
 | | E. coli 50S ribosome bound to compound 21 | | Descriptor: | (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-17 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6P7Z
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6PAF
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6PC7
 | | E. coli 50S ribosome bound to compound 46 | | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PEG
 | | MIF with a allosteric inhibitor | | Descriptor: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid, ACETATE ION, GLYCEROL, ... | | Authors: | Asojo, O.A. | | Deposit date: | 2019-06-20 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of Macrophage Migration Inhibitory Factor by a Chimera of Two Allosteric Binders.
Acs Med.Chem.Lett., 11, 2020
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6PNO
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6PC8
 | | E. coli 50S ribosome bound to compound 40q | | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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6PFV
 | | Structure of S. venezuelae RisG-WhiG-c-di-GMP complex: orthorhombic crystal form | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), AmfC protein, RNA polymerase sigma factor | | Authors: | Schumacher, M.A. | | Deposit date: | 2019-06-22 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | c-di-GMP Arms an Anti-sigma to Control Progression of Multicellular Differentiation in Streptomyces.
Mol.Cell, 77, 2020
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6QEG
 | | CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR 2-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (2-thiophen-2-yl-ethyl)-amide | | Descriptor: | (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Musil, D, Heinrich, T, Lehmann, M. | | Deposit date: | 2019-01-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
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6Q9U
 | | HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Kallen, J. | | Deposit date: | 2018-12-18 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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6Q96
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6QFG
 | | Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK144 | | Descriptor: | 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, GLYCEROL, Kallikrein-6 | | Authors: | Thorpe, J.H. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Acta Crystallogr.,Sect.F, 75, 2019
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3EKT
 | | Crystal Structure of the inhibitor Darunavir (DRV) in complex with a multi-drug resistant HIV-1 protease variant (L10F/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation.) | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EKX
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3EIU
 | | A second transient position of ATP on its trail to the nucleotide-binding site of subunit B of the motor protein A1Ao ATP synthase | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ADENOSINE-5'-TRIPHOSPHATE, V-type ATP synthase beta chain | | Authors: | Manimekalai, S.M.S, Kumar, A, Balakrishna, A.M, Gruber, G. | | Deposit date: | 2008-09-17 | | Release date: | 2009-02-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.43 Å) | | Cite: | A second transient position of ATP on its trail to the nucleotide-binding site of subunit B of the motor protein A(1)A(O) ATP synthase
J.Struct.Biol., 166, 2009
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3EKQ
 | | Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EFT
 | | Crystal structure of the complex between Carbonic Anhydrase II and a spin-labeled sulfonamide incorporating TEMPO moiety | | Descriptor: | 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | | Deposit date: | 2008-09-10 | | Release date: | 2009-09-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Dissecting the Inhibition Mechanism of Cytosolic versus Transmembrane Carbonic Anhydrases by ESR
J.Phys.Chem.B, 113, 2009
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3EL0
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3EDI
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3EN7
 | | Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor | | Descriptor: | 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Blair, J.A, Apsel, B, Knight, Z.A, Shokat, K.M. | | Deposit date: | 2008-09-25 | | Release date: | 2008-10-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Nat.Chem.Biol., 4, 2008
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3EB1
 | | Crystal structure PTP1B complex with small molecule inhibitor LZP-25 | | Descriptor: | 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Liu, S, Zheng, L.-F, Wu, L, Yu, X, Xue, T, Gunawan, A.M, Long, Y.-Q, Zhang, Z.-Y. | | Deposit date: | 2008-08-26 | | Release date: | 2009-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Targeting inactive enzyme conformation: aryl diketoacid derivatives as a new class of PTP1B inhibitors.
J.Am.Chem.Soc., 130, 2008
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