5Y22
 
 | | NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV | | Descriptor: | 22AA-PSTD peptide | | Authors: | Lu, B, Liao, S.M, Huang, J.M, Lu, Z.L, Chen, D, Liu, X.H, Zhou, G.P, Huang, R.B. | | Deposit date: | 2017-07-23 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV
To Be Published
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5VWZ
 | | Bak in complex with Bim-h3Pc | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, AMMONIUM ION, Bcl-2 homologous antagonist/killer, ... | | Authors: | Brouwer, J.M, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.622 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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5JE7
 | | Human carbonic anhydrase II (F131Y) complexed with benzo[d]thiazole-2-sulfonamide | | Descriptor: | 1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sastry, M, Sherman, W, Sankaran, B, Zwart, P.H, Whitesides, G.M. | | Deposit date: | 2016-04-17 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6CCX
 | | NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc | | Descriptor: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, ... | | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | | Deposit date: | 2018-02-07 | | Release date: | 2018-09-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site.
Cell Chem Biol, 25, 2018
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5VZS
 | | BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, Bromodomain-containing protein 4 | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-29 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
To be published
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5JJI
 | | Rho transcription termination factor bound to rU7 and 6 ADP-BeF3 molecules | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Thomsen, N.D, Lawson, M.R, Witkowsky, L.B, Qu, S, Berger, J.M. | | Deposit date: | 2016-04-24 | | Release date: | 2016-11-16 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Molecular mechanisms of substrate-controlled ring dynamics and substepping in a nucleic acid-dependent hexameric motor.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6CCH
 | | NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Apolipoprotein A-I, GTPase KRas, ... | | Authors: | Fang, Z, Marshall, C.B, Nishikawa, T, Gossert, A.D, Jansen, J.M, Jahnke, W, Ikura, M. | | Deposit date: | 2018-02-07 | | Release date: | 2018-08-29 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Inhibition of K-RAS4B by a Unique Mechanism of Action: Stabilizing Membrane-Dependent Occlusion of the Effector-Binding Site.
Cell Chem Biol, 25, 2018
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6D91
 | | Crystal structure of the Deinococcus radiodurans Nramp/MntH divalent transition metal transporter in the outward-open, apo conformation | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Divalent metal cation transporter MntH | | Authors: | Bozzi, A.T, Zimanyi, C.M, Nicoludis, J.M, Gaudet, R. | | Deposit date: | 2018-04-27 | | Release date: | 2019-02-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.356 Å) | | Cite: | Structures in multiple conformations reveal distinct transition metal and proton pathways in an Nramp transporter.
Elife, 8, 2019
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5K02
 | | Structure of human SOD1 with T2D mutation | | Descriptor: | COPPER (II) ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Fay, J.M, Zhu, C, Cui, W, Ke, H, Dokholyan, N.V. | | Deposit date: | 2016-05-17 | | Release date: | 2016-11-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A Phosphomimetic Mutation Stabilizes SOD1 and Rescues Cell Viability in the Context of an ALS-Associated Mutation.
Structure, 24, 2016
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6DD4
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, Santiago, A.S, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-05-09 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor
To Be Published
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5VWY
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5K9C
 | | Crystal structure of human dihydroorotate dehydrogenase with ML390 | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Lewis, T.A, Sykes, D.B, Law, J.M, Munoz, B, Scadden, D.T, Rustiguel, J.K, Nonato, M.C, Schreiber, S.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia.
ACS Med Chem Lett, 7, 2016
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5VX3
 | | Bcl-xL in complex with Bim-h3Pc-RT | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-like protein 1, Bcl-2-like protein 11 | | Authors: | Cowan, A.D, Brouwer, J.M, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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5VWW
 | | Bak core latch dimer in complex with Bim-RT - Tetragonal | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, BROMIDE ION, Bcl-2 homologous antagonist/killer, ... | | Authors: | Brouwer, J.M, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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5VZA
 | | Pre-catalytic ternary complex of human Polymerase Mu (G433S) mutant with incoming nonhydrolyzable UMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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5VZI
 | | Post-catalytic complex of human Polymerase Mu (W434H) mutant with incoming dTTP | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), DNA (5'-D(*CP*GP*TP*AP*T)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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5VZF
 | | Post-catalytic complex of human Polymerase Mu (W434A) mutant with incoming dTTP | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), DNA (5'-D(*CP*GP*TP*AP*T)-3'), ... | | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | | Deposit date: | 2017-05-27 | | Release date: | 2017-07-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural accommodation of ribonucleotide incorporation by the DNA repair enzyme polymerase Mu.
Nucleic Acids Res., 45, 2017
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5KO7
 | | Crystal structure of haliscomenobacter hydrossis iodotyrosine deiodinase (IYD) bound to FMN | | Descriptor: | FLAVIN MONONUCLEOTIDE, Nitroreductase | | Authors: | Ingavat, N, Kavran, J.M, Sun, Z, Rokita, S. | | Deposit date: | 2016-06-29 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.248 Å) | | Cite: | Active Site Binding Is Not Sufficient for Reductive Deiodination by Iodotyrosine Deiodinase.
Biochemistry, 56, 2017
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6BHV
 | | Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) | | Descriptor: | Poly [ADP-ribose] polymerase 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) | | Authors: | Pascal, J.M, Langelier, M.F. | | Deposit date: | 2017-10-31 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | NAD+analog reveals PARP-1 substrate-blocking mechanism and allosteric communication from catalytic center to DNA-binding domains.
Nat Commun, 9, 2018
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5KY3
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5KSC
 | | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | | Descriptor: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | | Authors: | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | | Deposit date: | 2016-07-08 | | Release date: | 2016-11-09 | | Last modified: | 2019-12-04 | | Method: | NEUTRON DIFFRACTION (2.1 Å) | | Cite: | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate.
Antimicrob. Agents Chemother., 61, 2017
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5L1G
 | | AMPA subtype ionotropic glutamate receptor GluA2 in complex with GYKI-Br | | Descriptor: | (8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glutamate receptor 2 | | Authors: | Yelshanskaya, M.V, Singh, A.K, Sampson, J.M, Sobolevsky, A.I. | | Deposit date: | 2016-07-29 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.507 Å) | | Cite: | Structural Bases of Noncompetitive Inhibition of AMPA-Subtype Ionotropic Glutamate Receptors by Antiepileptic Drugs.
Neuron, 91, 2016
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6BQP
 | | Crystal Structure of the Human CAMKK2B in complex with Crenolanib | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, de Souza, G.P, dos Reis, C.V, Ramos, P.Z, Drewry, D, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-11-28 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of the Human CAMKK2B in complex with Crenolanib
To Be Published
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5KY8
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6BHT
 | | HIV-1 CA hexamer in complex with IP6, orthorhombic crystal form | | Descriptor: | Capsid protein p24, INOSITOL HEXAKISPHOSPHATE | | Authors: | Zadrozny, K, Wagner, J.M, Ganser-Pornillos, B.K, Pornillos, O. | | Deposit date: | 2017-10-31 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.689 Å) | | Cite: | Inositol phosphates are assembly co-factors for HIV-1.
Nature, 560, 2018
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