6E66
 
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5XQK
 | | Crystal Structure of Transketolase in complex with xylulose-5-phosphate from Pichia Stipitis | | Descriptor: | 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Li, T.L, Hsu, N.S, Wang, Y.L. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions.
Chembiochem, 19, 2018
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6TG2
 | | Structure of the PBP/SBP MotA in complex with mannopinic acid from A.tumefacien R10 | | Descriptor: | (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Morera, S, Marty, L. | | Deposit date: | 2019-11-14 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
Biochem.J., 477, 2020
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4QBY
 | | yCP in complex with BOC-ALA-ALA-ALA-CHO | | Descriptor: | BOC-ALA-ALA-ALA-CHO, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Arciniega, M, Beck, P, Lange, O, Groll, M, Huber, R. | | Deposit date: | 2014-05-09 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Differential global structural changes in the core particle of yeast and mouse proteasome induced by ligand binding.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4XSG
 | | The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-free state) | | Descriptor: | 1,2-ETHANEDIOL, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ADP-ribosyltransferase, ... | | Authors: | Toda, A, Tsurumura, T, Yoshida, T, Tsuge, H. | | Deposit date: | 2015-01-22 | | Release date: | 2015-06-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure.
J.Biol.Chem., 290, 2015
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5BSK
 | | Human HGPRT in complex with (S)-HPEPG, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxypropan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-06-02 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
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5BRN
 | | Human HGPRT in complex with (S)-HPEPHx, an acyclic nucleoside phosphonate | | Descriptor: | (2-{[(2S)-1-hydroxy-3-(6-oxo-1,6-dihydro-9H-purin-9-yl)propan-2-yl]oxy}ethyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | | Authors: | Keough, D.T, Guddat, L.W, Kaiser, M.M, Hockova, D, Wang, T.-H, Janeba, Z. | | Deposit date: | 2015-05-31 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and Evaluation of Novel Acyclic Nucleoside Phosphonates as Inhibitors of Plasmodium falciparum and Human 6-Oxopurine Phosphoribosyltransferases.
Chemmedchem, 10, 2015
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4PZX
 | | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | | Descriptor: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A. | | Deposit date: | 2014-03-31 | | Release date: | 2014-05-14 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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2A0U
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4AUV
 | | Crystal Structure of the BRMS1 N-terminal region | | Descriptor: | ACETIC ACID, BREAST CANCER METASTASIS SUPPRESSOR 1, CHLORIDE ION, ... | | Authors: | Spinola-Amilibia, M, Rivera, J, Ortiz-Lombardia, M, Romero, A, Neira, J.L, Bravo, J. | | Deposit date: | 2012-05-22 | | Release date: | 2013-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Brms151-98 and Brms151-84 are Crystal Oligomeric Coiled Coils with Different Oligomerization States, which Behave as Disordered Protein Fragments in Solution.
J.Mol.Biol., 425, 2013
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5BUE
 | | ERK2 complexed with N-benzylpyridone tetrahydroazaindazole | | Descriptor: | 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, Mitogen-activated protein kinase 1, NICKEL (II) ION | | Authors: | Bellamacina, C.R, Shu, W, Bussiere, D.E, Bagdanoff, J.T. | | Deposit date: | 2015-06-03 | | Release date: | 2015-07-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
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4AV4
 | | FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl pyridine | | Descriptor: | 3-(pyridin-3-yl)prop-2-yn-1-yl alpha-D-mannopyranoside, FIMH | | Authors: | Bouckaert, J, Touaibia, M, Roos, G, Shiao, T.C, Wang, Q, Papadopoulos, A, Roy, R. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh.
Biochemistry, 51, 2012
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3IID
 | | Crystal structure of the macro domain of human histone macroH2A1.1 in complex with ADP-ribose (form A) | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, Core histone macro-H2A.1, Isoform 1, ... | | Authors: | Hothorn, M, Bortfeld, M, Ladurner, A.G, Scheffzek, K. | | Deposit date: | 2009-07-31 | | Release date: | 2009-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A macrodomain-containing histone rearranges chromatin upon sensing PARP1 activation.
Nat.Struct.Mol.Biol., 16, 2009
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6TCO
 | | Crystal structure of the omalizumab Fab Leu158Pro light chain mutant - crystal form I | | Descriptor: | 1,2-ETHANEDIOL, Omalizumab Fab Leu158Pro light chain mutant, SULFATE ION | | Authors: | Mitropoulou, A.N, Ceska, T, Beavil, A.J, Henry, A.J, McDonnell, J.M, Sutton, B.J, Davies, A.M. | | Deposit date: | 2019-11-06 | | Release date: | 2020-03-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization.
Acta Crystallogr.,Sect.F, 76, 2020
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5O9Z
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4Q2K
 | | Bovine alpha chymotrypsin bound to a cyclic peptide inhibitor, 5b | | Descriptor: | (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide, Chymotrypsinogen A | | Authors: | Chan, H.Y, Bruning, J.B, Abell, A.D. | | Deposit date: | 2014-04-09 | | Release date: | 2014-07-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Macrocyclic protease inhibitors with reduced peptide character.
Angew.Chem.Int.Ed.Engl., 53, 2014
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5SQA
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5B34
 | | Serial Femtosecond Crystallography (SFX) of Ground State Bacteriorhodopsin Crystallized from Bicelles in Complex with Iodine-labeled Detergent HAD13a Determined Using 7-keV X-ray Free Electron Laser (XFEL) at SACLA | | Descriptor: | 2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid, Bacteriorhodopsin, DECANE, ... | | Authors: | Mizohata, E, Nakane, T. | | Deposit date: | 2016-02-10 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent
Proc.Natl.Acad.Sci.USA, 113, 2016
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9IIO
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5SRS
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2614735107 - (R) and (S) isomers | | Descriptor: | 3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one, 3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one, Non-structural protein 3 | | Authors: | Correy, G.J, Fraser, J.S. | | Deposit date: | 2022-06-09 | | Release date: | 2022-07-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5B49
 | | Crystal structure of LpxH with manganese from Pseudomonas aeruginosa | | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Okada, C, Wakabayashi, H, Yao, M, Tanaka, I. | | Deposit date: | 2016-04-03 | | Release date: | 2016-09-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structures of the UDP-diacylglucosamine pyrophosphohydrase LpxH from Pseudomonas aeruginosa
Sci Rep, 6, 2016
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4AV1
 | | Crystal structure of the human PARP-1 DNA binding domain in complex with DNA | | Descriptor: | 5'-D(*AP*AP*GP*TP*GP*TP*TP*GP*CP*AP*TP*TP)-3', 5'-D(*TP*AP*AP*TP*GP*CP*AP*AP*CP*AP*CP*TP)-3', POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Ali, A.A.E, Timinszky, G, Arribas-Bosacoma, R, Kozlowski, M, Hassa, P.O, Hassler, M, Ladurner, A.G, Pearl, L.H, Oliver, A.W. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The Zinc-Finger Domains of Parp1 Cooperate to Recognise DNA Strand-Breaks
Nat.Struct.Mol.Biol., 19, 2012
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6KQJ
 | | 309 K cryoEM structure of Sso-KARI in complex with Mg2+, NADH and CPD | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Chen, C.Y, Chang, Y.C, Lin, B.L, Huang, C.H, Tsai, M.D. | | Deposit date: | 2019-08-18 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | Temperature-Resolved Cryo-EM Uncovers Structural Bases of Temperature-Dependent Enzyme Functions.
J.Am.Chem.Soc., 141, 2019
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7EHY
 | | BRD4-BD1 in complex with LT-448-138 | | Descriptor: | 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone, Bromodomain-containing protein 4 | | Authors: | Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y. | | Deposit date: | 2021-03-30 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | BRD4-BD1 in complex with LT-642-602
To Be Published
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5B7F
 | | Structure of CueO - the signal peptide was truncated by HRV3C protease | | Descriptor: | 1,2-ETHANEDIOL, Blue copper oxidase CueO, CALCIUM ION, ... | | Authors: | Akter, M, Higuchi, Y, Shibata, N. | | Deposit date: | 2016-06-07 | | Release date: | 2016-10-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Biochemical, spectroscopic and X-ray structural analysis of deuterated multicopper oxidase CueO prepared from a new expression construct for neutron crystallography
Acta Crystallogr.,Sect.F, 72, 2016
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