5V32
 
 | | Ethylene forming enzyme in complex with manganese and malic acid | | Descriptor: | 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, D-MALATE, MANGANESE (II) ION | | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | | Deposit date: | 2017-03-06 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.486 Å) | | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist.
J. Am. Chem. Soc., 139, 2017
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8R06
 | | CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE | | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Offen, W.A, Davies, G.J, Breen, I.Z. | | Deposit date: | 2023-10-30 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE
JACS, 40, 2017
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5D85
 | | Staphyloferrin B precursor biosynthetic enzyme SbnA bound to aminoacrylate intermediate | | Descriptor: | 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CITRATE ANION, GLYCEROL, ... | | Authors: | Kobylarz, M.J, Grigg, J.C, Liu, Y, Lee, M.S.F, Heinrichs, D.E, Murphy, M.E.P. | | Deposit date: | 2015-08-15 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Deciphering the Substrate Specificity of SbnA, the Enzyme Catalyzing the First Step in Staphyloferrin B Biosynthesis.
Biochemistry, 55, 2016
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5CUA
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 1-Acetyl-4-(4-hydroxyphenyl)piperazine (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 1-Acetyl-4-(4-hydroxyphenyl)piperazine (SGC - Diamond I04-1 fragment screening)
To be published
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6NX3
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8QFX
 | | Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide IPP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gregory, K.S, Acharya, K.R, Cozier, G.E. | | Deposit date: | 2023-09-05 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural insights into the inhibitory mechanism of angiotensin-I-converting enzyme by the lactotripeptides IPP and VPP.
Febs Lett., 598, 2024
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7VOB
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5D8R
 | | 2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa | | Descriptor: | Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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8QHL
 | | Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide VPP | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Gregory, K.S, Cozier, G.E, Acharya, K.R. | | Deposit date: | 2023-09-08 | | Release date: | 2023-11-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insights into the inhibitory mechanism of angiotensin-I-converting enzyme by the lactotripeptides IPP and VPP.
Febs Lett., 598, 2024
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8QTO
 | | CRYSTAL STRUCTURE OF HOLO-L28H-FNR OF A. FISCHERI | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, FNR type regulator, IRON/SULFUR CLUSTER | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2023-10-13 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the Reactivity of [4Fe-4S] Fumarate and Nitrate Reduction (FNR) Regulator with O2 and NO: Increased O2 Resistance and Relative Specificity for NO of the [4Fe-4S] L28H FNR Cluster
Inorganics (Basel), 11, 2023
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5CVR
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7V9P
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5LYR
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-noeuromycin | | Descriptor: | (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-09-28 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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6NND
 | | Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and dihydrofolate | | Descriptor: | COBALT (II) ION, DIHYDROFOLIC ACID, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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7V9O
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6NNO
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6NNZ
 | | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4 | | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, SULFATE ION, [(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid, ... | | Authors: | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | | Deposit date: | 2019-01-15 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4
To Be Published
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8R2G
 | | Crystal structure of a BRCA2-DMC1 complex | | Descriptor: | Breast cancer type 2 susceptibility protein, Meiotic recombination protein DMC1/LIM15 homolog | | Authors: | Dunce, J.M, Davies, O.R. | | Deposit date: | 2023-11-05 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Crystal structure of a BRCA2-DMC1 complex
To Be Published
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6NOB
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5LZI
 | | Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146 | | Descriptor: | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Heggelund, J.E, Mackenzie, A, Krengel, U. | | Deposit date: | 2016-09-29 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Towards new cholera prophylactics and treatment: Crystal structures of bacterial enterotoxins in complex with GM1 mimics.
Sci Rep, 7, 2017
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5DA5
 | | Crystal structure of Rhodospirillum rubrum Rru_A0973 | | Descriptor: | CALCIUM ION, FE (III) ION, GLYCOLIC ACID, ... | | Authors: | He, D, Vanden Hehier, S, Georgiev, A, Altenbach, K, Tarrant, E, Mackay, C.L, Waldron, K.J, Clarke, D.J, Marles-Wright, J. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.064 Å) | | Cite: | Structural characterization of encapsulated ferritin provides insight into iron storage in bacterial nanocompartments.
Elife, 5, 2016
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5M1N
 | | Crystal structure of the large terminase nuclease from thermophilic phage G20c with bound Manganese | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, Phage terminase large subunit, ... | | Authors: | Xu, R.G, Jenkins, H.T, Chechik, M, Blagova, E.V, Greive, S.J, Antson, A.A. | | Deposit date: | 2016-10-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Viral genome packaging terminase cleaves DNA using the canonical RuvC-like two-metal catalysis mechanism.
Nucleic Acids Res., 45, 2017
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7V9N
 | | Crystal structure of the lanthipeptide zinc-metallopeptidase EryP from saccharopolyspora erythraea in closed state | | Descriptor: | ACETATE ION, Alanine aminopeptidase, CALCIUM ION, ... | | Authors: | Zhao, C, Zhao, N.L, Bao, R. | | Deposit date: | 2021-08-26 | | Release date: | 2022-05-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational remodeling enhances activity of lanthipeptide zinc-metallopeptidases.
Nat.Chem.Biol., 18, 2022
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8Q71
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | | Deposit date: | 2023-08-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
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8QN5
 | | M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form) | | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, AMMONIUM ION, CITRATE ANION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, M, Bellinzoni, M. | | Deposit date: | 2023-09-25 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.544 Å) | | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Pharmaceuticals, 16, 2023
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