4ITA
 
 | | Structure of bacterial enzyme in complex with cofactor | | Descriptor: | 1,2-ETHANEDIOL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Succinate-semialdehyde dehydrogenase | | Authors: | Rhee, S, Park, J. | | Deposit date: | 2013-01-18 | | Release date: | 2013-04-24 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis for a Cofactor-dependent Oxidation Protection and Catalysis of Cyanobacterial Succinic Semialdehyde Dehydrogenase.
J.Biol.Chem., 288, 2013
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3JWQ
 | | Crystal structure of chimeric PDE5/PDE6 catalytic domain complexed with sildenafil | | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Barren, B, Gakhar, L, Muradov, H, Boyd, K.K, Ramaswamy, S, Artemyev, N.O. | | Deposit date: | 2009-09-18 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structural basis of phosphodiesterase 6 inhibition by the C-terminal region of the gamma-subunit
Embo J., 28, 2009
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9DQC
 | | Hare calicivirus protruding domain and A-trisaccharide complex | | Descriptor: | 1,2-ETHANEDIOL, Hare calicivirus protruding domain, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose | | Authors: | Reese, T, Pancera, M, Hansman, G. | | Deposit date: | 2024-09-23 | | Release date: | 2024-10-30 | | Last modified: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural analysis of a non-pathogenic hare calicivirus capsid bound to a histo-blood group antigen co-factor.
J.Virol., 98, 2024
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7BHR
 | | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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1Q5Y
 | | Nickel-Bound C-terminal Regulatory Domain of NikR | | Descriptor: | 1,2-ETHANEDIOL, NICKEL (II) ION, Nickel responsive regulator | | Authors: | Schreiter, E.R, Sintchak, M.D, Guo, Y, Chivers, P.T, Sauer, R.T, Drennan, C.L. | | Deposit date: | 2003-08-11 | | Release date: | 2003-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of the Nickel-Responsive Transcription Factor NikR
Nat.Struct.Biol., 10, 2003
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5V08
 | | Crystal structure of human exonuclease 1 Exo1 (D173A) in complex with 5' recessed-end DNA (rVI) | | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*AP*GP*TP*CP*GP*AP*CP*AP*T)-3'), DNA (5'-D(P*TP*CP*GP*AP*CP*TP*AP*GP*CP*G)-3'), Exonuclease 1, ... | | Authors: | Shi, Y, Beese, L.S. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.812 Å) | | Cite: | Interplay of catalysis, fidelity, threading, and processivity in the exo- and endonucleolytic reactions of human exonuclease I.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1SZ8
 | | Crystal Structure of an Acidic Phospholipase A2 from Naja Naja Sagittifera at 1.5 A resolution | | Descriptor: | ACETIC ACID, CALCIUM ION, PHOSPHATE ION, ... | | Authors: | Singh, R.K, Sharma, S, Jabeen, T, Kaur, P, Singh, T.P. | | Deposit date: | 2004-04-05 | | Release date: | 2004-04-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of an Acidic Phospholipase A2 from Naja Naja Sagittifera at 1.5 A Resolution
To be Published
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5DLA
 | | Structure of Tetragonal Lysozyme solved by UWO Students | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | | Authors: | Bednarski, R, Cirricione, N, Greco, A, Hodgson, R, Kent, S, McGowan, J, Notherm, B, Patt, M, Vue, L, Bianchetti, C.M. | | Deposit date: | 2015-09-04 | | Release date: | 2015-09-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Structure of Tetragonal Lysozyme in complex with Iodine solved by UWO Students
To Be Published
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4ZX1
 | | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | | Descriptor: | (6R)-5-O-acetyl-2,6-anhydro-6-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-L-glucitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | | Deposit date: | 2015-05-20 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
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3K2H
 | | Co-crystal structure of dihydrofolate reductase/thymidylate synthase from Babesia bovis with dUMP, Pemetrexed and NADP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2009-09-30 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitor-bound complexes of dihydrofolate reductase-thymidylate synthase from Babesia bovis.
Acta Crystallogr.,Sect.F, 67, 2011
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4EGE
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9DGG
 | | ncPRC1RYBP bound to unmodified nucleosome | | Descriptor: | DNA (187-MER), E3 ubiquitin-protein ligase RING2, Histone H2A type 1, ... | | Authors: | Godinez-Lopez, V, Valencia-Sanchez, M.I, Armache, J.P, Armache, K.-J. | | Deposit date: | 2024-09-02 | | Release date: | 2024-11-20 | | Last modified: | 2025-01-15 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Read-write mechanisms of H2A ubiquitination by Polycomb repressive complex 1.
Nature, 636, 2024
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9GFF
 | | BCR Fab from the subset 1 chronic lymphocytic leukaemia case P10015 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BCR P10015 heavy chain, BCR P10015 light chain | | Authors: | Minici, C, Degano, M. | | Deposit date: | 2024-08-09 | | Release date: | 2025-08-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Defective cell-autonomous signalling and antigenic polyreactivity of B-cell receptors from chronic lymphocytic leukaemia stereotyped subset 1
To Be Published
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5WH6
 | | Crystal structure of PDE4D2 in complex with inhibitor (S_Zl-n-91) | | Descriptor: | 1-[4-(difluoromethoxy)-3-{[(3S)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Ke, H, Wang, H. | | Deposit date: | 2017-07-14 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of a PDE4-Specific Pocket for the Design of Selective Inhibitors.
Biochemistry, 57, 2018
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5UKF
 | | Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor | | Descriptor: | 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, Wells, C, Zuercher, W, Willson, T.M, Bountra, C, Edwards, A.M, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-22 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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7B1P
 | | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | | Descriptor: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | | Authors: | Rondeau, J.M, Wirth, E. | | Deposit date: | 2020-11-25 | | Release date: | 2021-04-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360.
J.Med.Chem., 64, 2021
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5AAF
 | | Aurora A kinase bound to an imidazopyridine inhibitor (14a) | | Descriptor: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide, AURORA KINASE A | | Authors: | McIntyre, P.J, Bayliss, R. | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent.
Bioorg.Med.Chem.Lett., 25, 2015
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6QOW
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 26 (6-methoxybenzothiazole-2-carboxylic acid) | | Descriptor: | 6-methoxy-1,3-benzothiazole-2-carboxylic acid, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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2RSV
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5C0J
 | | HLA-A02 carrying RQFGPDWIVA | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CALCIUM ION, ... | | Authors: | Rizkallah, P.J, Bulek, A.M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2015-06-12 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
J.Clin.Invest., 126, 2016
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3NPF
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4IZ0
 | | Crystal structure of HCV NS5B polymerase in complex with 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | | Descriptor: | 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide, RNA-directed RNA polymerase | | Authors: | Coulombe, R. | | Deposit date: | 2013-01-29 | | Release date: | 2013-04-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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5OFJ
 | | Crystal structure of N-terminal domain of bifunctional CbXyn10C | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, Glycoside hydrolase family 48 | | Authors: | Hakulinen, N, Penttinen, L, Rouvinen, J. | | Deposit date: | 2017-07-11 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Insights into the roles of non-catalytic residues in the active site of a GH10 xylanase with activity on cellulose.
J. Biol. Chem., 292, 2017
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4ZT4
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitorN-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1708) | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | Authors: | Koh, C.-Y, Hol, W.G.J. | | Deposit date: | 2015-05-14 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Acs Infect Dis., 2, 2016
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5WRJ
 | | Crystal structure of human tyrosylprotein sulfotransferase-1 complexed with PAP and gastrin peptide | | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, MAGNESIUM ION, Protein-tyrosine sulfotransferase 1, ... | | Authors: | Tanaka, S, Nishiyori, T, Kojo, H, Otsubo, R, Kakuta, Y. | | Deposit date: | 2016-12-02 | | Release date: | 2017-09-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1.
Sci Rep, 7, 2017
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