4MGG
 
 | | Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Muconate lactonizing enzyme, ... | | Authors: | Vetting, M.W, Zhang, X, Wasserman, S.R, Morisco, L.L, Sojitra, S, Bonanno, J.B, Gerlt, J.A, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-08-28 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of an enolase (mandelate racemase subgroup) from labrenzia aggregata iam 12614 (target nysgrc-012903) with bound mg, space group p212121
To be Published
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8UI6
 | | X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and Muc5AC-3,13 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycosyl transferase, MANGANESE (II) ION, ... | | Authors: | Kumar, P, Samara, N.L. | | Deposit date: | 2023-10-10 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues.
Nat Commun, 15, 2024
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6F4I
 | | Crystal structure of Drosophila melanogaster SNF | | Descriptor: | U1 small nuclear ribonucleoprotein A | | Authors: | Weber, G, Holton, N, Hall, K.B, DeKoster, G, Wahl, M.C. | | Deposit date: | 2017-11-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Molecular principles underlying dual RNA specificity in the Drosophila SNF protein.
Nat Commun, 9, 2018
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6FDB
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6F4Q
 | | Human JMJD5 (Q275C) in complex with Mn(II), NOG and RPS6-A138C (129-144) (complex-2) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 40S ribosomal protein S6, GLYCEROL, ... | | Authors: | Chowdhury, R, Islam, M.S, Schofield, C.J. | | Deposit date: | 2017-11-29 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | JMJD5 is a human arginyl C-3 hydroxylase.
Nat Commun, 9, 2018
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8UHV
 | | X-ray crystal structure of Toxoplasma gondii Apo GalNAc-T3 | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Glycosyl transferase | | Authors: | Kumar, P, Samara, N.L. | | Deposit date: | 2023-10-09 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues.
Nat Commun, 15, 2024
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8V11
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6F57
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6F6J
 | | Crystal structure of the Fe(II)/alpha-ketoglutarate dependent dioxygenase KDO1 with Fe(II)/succinate/(3S)-3-hydroxy-L-lysine | | Descriptor: | (2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid, ACETATE ION, FE (III) ION, ... | | Authors: | Isabet, T, Stura, E.A, Legrand, P, Zaparucha, A, Bastard, K. | | Deposit date: | 2017-12-05 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies based on two Lysine Dioxygenases with Distinct Regioselectivity Brings Insights Into Enzyme Specificity within the Clavaminate Synthase-Like Family.
Sci Rep, 8, 2018
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4M17
 | | Crystal Structure of Surfactant Protein-D D325A/R343V mutant | | Descriptor: | CALCIUM ION, Pulmonary surfactant-associated protein D | | Authors: | Goh, B.C, Rynkiewicz, M.J, Cafarella, T.R, White, M.R, Hartshorn, K.L, Allen, K, Crouch, E.C, Calin, O, Seeberger, P.H, Schulten, K, Seaton, B.A. | | Deposit date: | 2013-08-02 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.096 Å) | | Cite: | Molecular mechanisms of inhibition of influenza by surfactant protein d revealed by large-scale molecular dynamics simulation.
Biochemistry, 52, 2013
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8UJH
 | | X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and a CST1 diglycopeptide. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, GLYCEROL, Glycosyl transferase, ... | | Authors: | Kumar, P, Samara, N.L. | | Deposit date: | 2023-10-11 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues.
Nat Commun, 15, 2024
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6FJT
 | | 4-chloro-benzamidine in complex with thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-chloranylbenzenecarboximidamide, DIMETHYL SULFOXIDE, ... | | Authors: | Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2018-01-23 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | 4-chloro-benzamidine in complex with thrombin
To be published
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4MDS
 | | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide | | Authors: | Mesecar, A.D, Grum-Tokars, V. | | Deposit date: | 2013-08-23 | | Release date: | 2013-10-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.
Bioorg.Med.Chem.Lett., 23, 2013
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6F9O
 | | Crystal structure of cold-adapted haloalkane dehalogenase DpcA from Psychrobacter cryohalolentis K5 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Haloalkane dehalogenase, ... | | Authors: | Tratsiak, K, Prudnikova, T, Drienovska, I, Damborsky, J, Brynda, J, Pachl, P, Kuty, M, Chaloupkova, R, Kuta Smatanova, I, Rezacova, P. | | Deposit date: | 2017-12-15 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal structure of the cold-adapted haloalkane dehalogenase DpcA from Psychrobacter cryohalolentis K5.
Acta Crystallogr.,Sect.F, 75, 2019
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8UOZ
 | | EmrE structure in the TPP-bound state (WT/E14Q heterodimer) | | Descriptor: | SMR family multidrug efflux protein EmrE, TETRAPHENYLPHOSPHONIUM | | Authors: | Li, J, Sae Her, A, Besch, A, Ramirez, B, Crames, M, Banigan, J.R, Mueller, C, Marsiglia, W.M, Zhang, Y, Traaseth, N.J. | | Deposit date: | 2023-10-20 | | Release date: | 2024-05-29 | | Last modified: | 2024-07-03 | | Method: | SOLID-STATE NMR, SOLUTION NMR | | Cite: | Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE.
Nat Commun, 15, 2024
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8UHZ
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4MFF
 | | Structure of human DNA polymerase beta complexed with O6MG in the template base paired with incoming non-hydrolyzable TTP | | Descriptor: | 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA polymerase beta, MAGNESIUM ION, ... | | Authors: | Koag, M.C, Min, K, Monzingo, A.F, Lee, S. | | Deposit date: | 2013-08-27 | | Release date: | 2014-04-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Metal-dependent conformational activation explains highly promutagenic replication across O6-methylguanine by human DNA polymerase beta.
J.Am.Chem.Soc., 136, 2014
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4M4S
 | | Gamma subunit of the translation initiation factor 2 from Sulfolobus solfataricus in complex with GDP and formate ion mimic aIF2gamma*GDP*Pi complex (a formate ion substitutes for Pi) | | Descriptor: | FORMIC ACID, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Nikonov, O.S, Stolboushkina, E.A, Arkhipova, V.I, Gabdulkhakov, A.G, Nikulin, A.D, Garber, M.B, Nikonov, S.V. | | Deposit date: | 2013-08-07 | | Release date: | 2014-03-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.251 Å) | | Cite: | Conformational transitions in the gamma subunit of the archaeal translation initiation factor 2.
Acta Crystallogr.,Sect.D, 70, 2014
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8UWU
 | | EmrE structure in the proton-bound state (WT/L51I heterodimer) | | Descriptor: | SMR family multidrug efflux protein EmrE | | Authors: | Li, J, Sae Her, A, Besch, A, Ramirez, B, Crames, M, Banigan, J.R, Mueller, C, Marsiglia, W.M, Zhang, Y, Traaseth, N.J. | | Deposit date: | 2023-11-08 | | Release date: | 2024-05-29 | | Last modified: | 2024-07-03 | | Method: | SOLID-STATE NMR, SOLUTION NMR | | Cite: | Dynamics underlie the drug recognition mechanism by the efflux transporter EmrE.
Nat Commun, 15, 2024
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6F9F
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4MHI
 | | Crystal structure of a H5N1 influenza virus hemagglutinin from A/goose/Guangdong/1/96 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, ... | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2013-08-29 | | Release date: | 2013-10-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.595 Å) | | Cite: | A Unique and Conserved Neutralization Epitope in H5N1 Influenza Viruses Identified by an Antibody against the A/Goose/Guangdong/1/96 Hemagglutinin.
J.Virol., 87, 2013
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8U2Y
 | | Solution structure of the PHD6 finger of MLL4 bound to TET3 | | Descriptor: | Histone-lysine N-methyltransferase 2D, Methylcytosine dioxygenase TET3, ZINC ION | | Authors: | Mohid, S.A, Zandian, M, Zhang, Y, Kutateladze, T.G. | | Deposit date: | 2023-09-06 | | Release date: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | MLL4 binds TET3.
Structure, 32, 2024
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4MAF
 | | Soybean ATP Sulfurylase | | Descriptor: | ADENOSINE-5'-PHOSPHOSULFATE, ATP sulfurylase | | Authors: | Herrmann, J, Ravilious, G.E, McKinney, S.E, Westfall, C.S, Lee, S.G, Krishnan, H.B, Jez, J.M. | | Deposit date: | 2013-08-16 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure and mechanism of soybean ATP sulfurylase and the committed step in plant sulfur assimilation.
J.Biol.Chem., 289, 2014
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6G3W
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6GDC
 | | Human Carbonic Anhydrase II in complex with Benzenesulfonamide | | Descriptor: | Carbonic anhydrase 2, MERCURIBENZOIC ACID, MERCURY (II) ION, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-04-23 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.079 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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