7RU3
 
 | | CC6.33 IgG in complex with SARS-CoV-2-6P-Mut7 S protein (non-uniform refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7JOR
 | | Neutron structure of ferric Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Carey, L.M, Ghiladi, R.A, Meilleur, F, Myles, D.A.A. | | Deposit date: | 2020-08-07 | | Release date: | 2021-09-08 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (2.05 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7Z8B
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2RKM
 | | STRUCTURE OF OPPA COMPLEXED WITH LYS-LYS | | Descriptor: | LYSINE, OLIGO-PEPTIDE BINDING PROTEIN, URANYL (VI) ION | | Authors: | Sleigh, S.H, Tame, J.R.H, Wilkinson, A.J. | | Deposit date: | 1997-03-25 | | Release date: | 1997-07-29 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Peptide binding in OppA, the crystal structures of the periplasmic oligopeptide binding protein in the unliganded form and in complex with lysyllysine.
Biochemistry, 36, 1997
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7KES
 | | Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in complex with apramycin and CoA | | Descriptor: | APRAMYCIN, Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Skarina, T, Michalska, K, Xu, Z, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-10-12 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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6BFJ
 | | Caspase-3 Mutant - T245D,S249D | | Descriptor: | AZIDE ION, Ac-Asp-Glu-Val-Asp-CMK, Caspase-3 | | Authors: | Thomas, M.E, Grinshpon, R, Swartz, P.D, Clark, A.C. | | Deposit date: | 2017-10-26 | | Release date: | 2018-02-21 | | Last modified: | 2018-04-25 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | Modifications to a common phosphorylation network provide individualized control in caspases.
J. Biol. Chem., 293, 2018
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8S3R
 | | HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7 | | Descriptor: | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Pala, D, Bruno, P, Capelli, A.M, Biagetti, M. | | Deposit date: | 2024-02-20 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation.
J.Med.Chem., 67, 2024
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6FDX
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, FORMIC ACID, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1086
To be published
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7KEH
 | | Crystal structure from SARS-CoV-2 NendoU NSP15 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Uridylate-specific endoribonuclease | | Authors: | Godoy, A.S, Nakamura, A.M, Pereira, H.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliveira, K.I.Z, Oliva, G. | | Deposit date: | 2020-10-10 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
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7B88
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S99 inhibitor | | Descriptor: | 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
J.Med.Chem., 64, 2021
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1B5K
 | | 3,N4-ETHENO-2'-DEOXYCYTIDINE OPPOSITE THYMIDINE IN AN 11-MER DUPLEX, SOLUTION STRUCTURE FROM NMR AND MOLECULAR DYNAMICS | | Descriptor: | DNA (5'-D(*CP*GP*TP*AP*CP*EDCP*CP*AP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*TP*GP*TP*AP*CP*G)-3') | | Authors: | Cullinan, D, Korobka, A, Grollman, A.P, Patel, D.J, Eisenberg, M, De Santos, C.L. | | Deposit date: | 1999-01-07 | | Release date: | 1999-01-13 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of an oligodeoxynucleotide duplex containing the exocyclic lesion 3,N4-etheno-2'-deoxycytidine opposite thymidine: comparison with the duplex containing deoxyadenosine opposite the adduct.
Biochemistry, 35, 1996
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6F53
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8WOP
 | | Crystal structure of Arabidopsis thaliana UDP-glucose 4-epimerase 2 (AtUGE2) complexed with UDP, wild-type | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucose 4-epimerase 2, URIDINE-5'-DIPHOSPHATE | | Authors: | Matsumoto, M, Umezawa, A, Kotake, T, Fushinobu, S. | | Deposit date: | 2023-10-07 | | Release date: | 2024-05-08 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cytosolic UDP-L-arabinose synthesis by bifunctional UDP-glucose 4-epimerases in Arabidopsis.
Plant J., 119, 2024
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6F59
 | | Crystal structure of human Brachyury (T) G177D variant in complex with DNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Brachyury protein, DNA (26-MER), ... | | Authors: | Newman, J.A, Gavard, A.E, Krojer, T, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-12-01 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Crystal structure of human Brachyury (T) G177D variant in complex with DNA
To Be Published
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6M0F
 | | X-ray structure of Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) in substrate-free form | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Antibody fragment (9D5) Light chain, Antibody fragment (9D5) heavy chain, ... | | Authors: | Shabareesh, P, Mallela, A.K, Joseph, D, Penmatsa, A. | | Deposit date: | 2020-02-21 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural basis of norepinephrine recognition and transport inhibition in neurotransmitter transporters.
Nat Commun, 12, 2021
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6SCG
 | | Structure of AdhE form 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | | Authors: | Lovering, A.L, Bragginton, E. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
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4R0N
 | | Hexagonal form of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis | | Descriptor: | Phosphopantetheine adenylyltransferase, SULFATE ION | | Authors: | Timofeev, V.I, Smirnova, E.A, Chupova, L.A, Esipov, R.S, Kuranova, I.P. | | Deposit date: | 2014-08-01 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Hexagonal form of phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis
TO BE PUBLISHED
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6B2W
 | | C. Jejuni C315S Agmatine Deiminase with Substrate Bound | | Descriptor: | AGMATINE, POTASSIUM ION, Putative peptidyl-arginine deiminase family protein | | Authors: | Shek, R, Hicks, K.A, French, J.B. | | Deposit date: | 2017-09-20 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and Functional Basis for Targeting Campylobacter jejuni Agmatine Deiminase To Overcome Antibiotic Resistance.
Biochemistry, 56, 2017
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5JSY
 | | The 3D structure of the Ni-reconstituted U489C variant of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough at 1.04 Angstrom resolution | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE (II) ION, ... | | Authors: | Marques, M.C, Pereira, I.A.C, Matias, P.M. | | Deposit date: | 2016-05-09 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | The direct role of selenocysteine in [NiFeSe] hydrogenase maturation and catalysis.
Nat. Chem. Biol., 13, 2017
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4Y5B
 | | Endothiapepsin in complex with fragment 261 | | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, X, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystallographic Fragment Sreening of an Entire Library
to be published
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6ETL
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7Z7I
 | | Structure of ADP-ribosylated F-actin | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5-DIPHOSPHORIBOSE, Actin, ... | | Authors: | Belyy, A, Raunser, S. | | Deposit date: | 2022-03-15 | | Release date: | 2022-06-29 | | Last modified: | 2023-03-15 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanism of threonine ADP-ribosylation of F-actin by a Tc toxin.
Nat Commun, 13, 2022
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4Y5P
 | | Endothiapepsin in complex with fragment 338 | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fu, K, Heine, A, Klebe, G. | | Deposit date: | 2015-02-11 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.229 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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4REX
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4YGK
 | | NaSCN--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | Carbonic anhydrase 2, HYDROXIDE ION, THIOCYANATE ION, ... | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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