3C9S
 
 | | AaThiL complexed with AMPPCP | | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Thiamine monophosphate kinase | | Authors: | McCulloch, K.M, Kinsland, C, Begley, T.P, Ealick, S.E. | | Deposit date: | 2008-02-18 | | Release date: | 2008-03-18 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural studies of thiamin monophosphate kinase in complex with substrates and products.
Biochemistry, 47, 2008
|
|
6AUC
 | | Artificial metalloproteins containing a Co4O4 active site - 2xm-Sav | | Descriptor: | N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine, Streptavidin | | Authors: | Olshansky, L, Vallapurackal, J, Huerta-Lavorie, R, Tilley, T.D, Borovik, A.S. | | Deposit date: | 2017-08-31 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Artificial Metalloproteins Containing Co
J. Am. Chem. Soc., 140, 2018
|
|
6AUS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile | | Descriptor: | 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
|
|
6AV6
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
|
|
3BLU
 | | crystal structure YopH complexed with inhibitor PVS | | Descriptor: | (ethenylsulfonyl)benzene, Tyrosine-protein phosphatase yopH | | Authors: | Liu, S, Zhang, Z.-Y. | | Deposit date: | 2007-12-11 | | Release date: | 2008-10-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aryl vinyl sulfonates and sulfones as active site-directed and mechanism-based probes for protein tyrosine phosphatases
J.Am.Chem.Soc., 130, 2008
|
|
6BA4
 | | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | | Descriptor: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-01 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
|
|
6BB5
 | | Human Oxy-Hemoglobin | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, OXYGEN MOLECULE, ... | | Authors: | Gumpper, R.H, Terrell, J.R, Luo, M. | | Deposit date: | 2017-10-16 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Hemoglobin crystals immersed in liquid oxygen reveal diffusion channels.
Biochem. Biophys. Res. Commun., 495, 2018
|
|
3E34
 | | Protein farnesyltransferase complexed with FPP and ethylenediamine-scaffold inhibitor 10 | | Descriptor: | 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid, FARNESYL DIPHOSPHATE, Protein farnesyltransferase subunit beta, ... | | Authors: | Hast, M.A, Beese, L.S. | | Deposit date: | 2008-08-06 | | Release date: | 2009-03-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for binding and selectivity of antimalarial and anticancer ethylenediamine inhibitors to protein farnesyltransferase.
Chem.Biol., 16, 2009
|
|
6AN8
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 8.0 | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA PRIMER (5'- D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*GP)-3'), DNA TEMPLATE (5'- D(*AP*TP*GP*AP*AP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), ... | | Authors: | Martinez, S.E, Das, K, Arnold, E. | | Deposit date: | 2017-08-12 | | Release date: | 2018-08-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.596 Å) | | Cite: | Structure of HIV-1 reverse transcriptase/d4TTP complex: Novel DNA cross-linking site and pH-dependent conformational changes.
Protein Sci., 28, 2019
|
|
6D32
 | | Crystal structure of Xenopus Smoothened in complex with cyclopamine | | Descriptor: | Cyclopamine, Smoothened,Soluble cytochrome b562,Smoothened | | Authors: | Huang, P, Zheng, S, Kim, Y, Kruse, A.C, Salic, A. | | Deposit date: | 2018-04-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.751 Å) | | Cite: | Structural Basis of Smoothened Activation in Hedgehog Signaling.
Cell, 174, 2018
|
|
3E6O
 | | Structure of murine INOS oxygenase domain with inhibitor AR-C124355 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE, Nitric oxide synthase, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stueh, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-15 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
|
|
6CIM
 | | Pre-Reaction Complex, RAG1(E962Q)/2-nicked/intact 12/23RSS complex in Mn2+ | | Descriptor: | DNA (5'-D(*GP*CP*CP*TP*GP*TP*CP*TP*TP*A)-3'), High mobility group protein B1, Intact 23RSS substrate forward strand, ... | | Authors: | Chuenchor, W, Chen, X, Kim, M.S, Gellert, M, Yang, W. | | Deposit date: | 2018-02-24 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Cracking the DNA Code for V(D)J Recombination.
Mol. Cell, 70, 2018
|
|
6CQZ
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | | Deposit date: | 2018-03-16 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.216 Å) | | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6.
Chem. Res. Toxicol., 31, 2018
|
|
3EAH
 | | Structure of inhibited human eNOS oxygenase domain | | Descriptor: | (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | Authors: | Garcin, E.D, Arvai, A.S, Rosenfeld, R.J, Kroeger, M.D, Crane, B.R, Andersson, G, Andrews, G, Hamley, P.J, Mallinder, P.R, Nicholls, D.J, St-Gallay, S.A, Tinker, A.C, Gensmantel, N.P, Mete, A, Cheshire, D.R, Connolly, S, Stuehr, D.J, Aberg, A, Wallace, A.V, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2008-08-25 | | Release date: | 2008-10-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Nat.Chem.Biol., 4, 2008
|
|
6D3I
 | | ftv7 dioxygenase with 2,4-D bound | | Descriptor: | (2,4-DICHLOROPHENOXY)ACETIC ACID, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | | Authors: | Rydel, T.J, Halls, C.E. | | Deposit date: | 2018-04-16 | | Release date: | 2018-08-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.196 Å) | | Cite: | Development of enzymes for robust aryloxyphenoxypropionate and synthetic auxin herbicide tolerance traits in maize and soybean crops.
Pest Manag. Sci., 75, 2019
|
|
3EPW
 | | Crystal structure of Trypanosoma vivax nucleoside hydrolase in complex with the inhibitor (2R,3R,4S)-1-[(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-3,4-diol | | Descriptor: | 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one, CALCIUM ION, IAG-nucleoside hydrolase, ... | | Authors: | Versees, W, Goeminne, A, Berg, M, Vandemeulebroucke, A, Haemers, A, Augustyns, K, Steyaert, J. | | Deposit date: | 2008-09-30 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structures of T. vivax nucleoside hydrolase in complex with new potent and specific inhibitors.
Biochim.Biophys.Acta, 1794, 2009
|
|
6ASW
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING D4TTP AT PH 9.0 | | Descriptor: | 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE, DNA (27-MER), DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*GP*CP*GP*CP*CP*(DDG))-3'), ... | | Authors: | Martinez, S.E, Das, K, Arnold, E. | | Deposit date: | 2017-08-25 | | Release date: | 2018-08-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Structure of HIV-1 reverse transcriptase/d4TTP complex: Novel DNA cross-linking site and pH-dependent conformational changes.
Protein Sci., 28, 2019
|
|
6AUH
 | | Artificial Metalloproteins Containing a Co4O4 Active Site - 2xm-S112Y-a | | Descriptor: | N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine, Streptavidin | | Authors: | Olshansky, L, Vallapurakal, J, Huerta-Lavorie, R, Nguyen, A.I, Tilley, T.D, Borovik, A.S. | | Deposit date: | 2017-09-01 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Artificial Metalloproteins Containing Co
J. Am. Chem. Soc., 140, 2018
|
|
3EU5
 | | Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10) in complex with BiotinGPP | | Descriptor: | (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate, Protein farnesyltransferase subunit beta, Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha, ... | | Authors: | Guo, Z, Nguyen, U.T.T, Delon, C, Bon, R.S, Blankenfeldt, W, Goody, R.S, Waldmann, H, Wolters, D, Alexandrov, K. | | Deposit date: | 2008-10-09 | | Release date: | 2009-07-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Analysis of the eukaryotic prenylome by isoprenoid affinity tagging
Nat.Chem.Biol., 5, 2009
|
|
3EVF
 | | Crystal structure of Me7-GpppA complex of yellow fever virus methyltransferase and S-adenosyl-L-homocysteine | | Descriptor: | P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE, RNA-directed RNA polymerase NS5, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Thompson, A.A, Geiss, B.J, Peersen, O.B. | | Deposit date: | 2008-10-13 | | Release date: | 2009-01-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Analysis of flavivirus NS5 methyltransferase cap binding.
J.Mol.Biol., 385, 2009
|
|
6AVK
 | | Streptavidin bound to peptide-like compound KPM-6 | | Descriptor: | 1-hydroxydodecan-4-one, N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide, Streptavidin | | Authors: | Park, H, Shamim, R, McEnaney, P, Kodadek, T. | | Deposit date: | 2017-09-02 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Efficient Workflow for Screening DNA-encoded One Bead One Compound Libraries Using a Flow Cytometer
To be Published
|
|
6AUQ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
|
|
6AV4
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.867 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
|
|
6AZE
 | |
3CSI
 | |
