1JE4
 
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5MTQ
 | | Crystal structure of M. tuberculosis InhA inhibited by PT511 | | Descriptor: | 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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1T3P
 | | Half-sandwich arene ruthenium(II)-enzyme complex | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme C, ... | | Authors: | McNae, I.W, Fishburne, K, Habtemariam, A, Hunter, T.M, Melchart, M, Wang, F, Walkinshaw, M.D, Sadler, P.J. | | Deposit date: | 2004-04-27 | | Release date: | 2005-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Half-sandwich arene ruthenium(II)-enzyme complex
CHEM.COMMUN.(CAMB.), 16, 2004
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5MEO
 | | Human Leukocyte Antigen presenting ILGKFLHRL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Lloyd, A, Crowther, M, Cole, D.K, Sewell, A.K. | | Deposit date: | 2016-11-16 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.772 Å) | | Cite: | Structural Mechanism Underpinning Cross-reactivity of a CD8+ T-cell Clone That Recognizes a Peptide Derived from Human Telomerase Reverse Transcriptase.
J. Biol. Chem., 292, 2017
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1K0X
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6BYB
 | | Crystal structure of L3MBTL1 MBT Domain with MBK14970 | | Descriptor: | (S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide, 1,2-ETHANEDIOL, Lethal(3)malignant brain tumor-like protein 1, ... | | Authors: | DONG, A, DOBROVETSKY, E, NICHOLSON, B, COX, C, FISCHER, C, ARMACOST, K, SANDERS, J, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of L3MBTL1 MBT Domain with MBK14970
to be published
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8SCD
 | | Crystal structure of sulfonamide resistance enzyme Sul3 in complex with reaction intermediate | | Descriptor: | 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one, 4-AMINOBENZOIC ACID, CHLORIDE ION, ... | | Authors: | Stogios, P.J, Venkatesan, M, Michalska, K, Mesa, N, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2023-04-05 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Molecular mechanism of plasmid-borne resistance to sulfonamide antibiotics.
Nat Commun, 14, 2023
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5V63
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5V64
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1JQ5
 | | Bacillus Stearothermophilus Glycerol dehydrogenase complex with NAD+ | | Descriptor: | Glycerol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION | | Authors: | Ruzheinikov, S.N, Burke, J, Sedelnikova, S, Baker, P.J, Taylor, R, Bullough, P.A, Muir, N.M, Gore, M.G, Rice, D.W. | | Deposit date: | 2001-08-03 | | Release date: | 2001-10-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Glycerol dehydrogenase. structure, specificity, and mechanism of a family III polyol dehydrogenase.
Structure, 9, 2001
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5MH6
 | | D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with 2-ketohexanoic acid and NAD+ (1.35 A resolution) | | Descriptor: | 1,2-ETHANEDIOL, 2-Ketohexanoic acid, D-2-hydroxyacid dehydrogenase, ... | | Authors: | Bisson, C, Baker, P.J, Domenech Perez, J, Pramanpol, N, Harding, S.E, Rice, D.W, Ferrer, J. | | Deposit date: | 2016-11-23 | | Release date: | 2018-06-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Productive ternary complexes of D-2-hydroxyacid dehydrogenase provide insights into the chiral specificity of its reaction mechanism
To Be Published
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5V9J
 | | Crystal structure of catalytic domain of GLP with MS0105 | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Dong, A, Zeng, H, Liu, J, Xiong, Y, Babault, N, Jin, J, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Wu, H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-03-23 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of catalytic domain of GLP with MS0105
to be published
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5UPD
 | | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1) | | Descriptor: | Histone-lysine N-methyltransferase NSD3, S-ADENOSYLMETHIONINE, UNKNOWN ATOM OR ION, ... | | Authors: | Tempel, W, Yu, W, Dong, A, Cerovina, T, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-02 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyltransferase domain of human Wolf-Hirschhorn Syndrome Candidate 1-Like protein 1 (WHSC1L1)
To Be Published
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8SS1
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8SRZ
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5MTP
 | | Crystal structure of M. tuberculosis InhA inhibited by PT514 | | Descriptor: | 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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1JKU
 | | Crystal Structure of Manganese Catalase from Lactobacillus plantarum | | Descriptor: | CALCIUM ION, HYDROXIDE ION, MANGANESE (III) ION, ... | | Authors: | Barynin, V.V, Whittaker, M.M, Antonyuk, S.V, Lamzin, V.S, Harrison, P.M, Artymiuk, P.J, Whittaker, J.W. | | Deposit date: | 2001-07-13 | | Release date: | 2002-07-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystal structure of manganese catalase from Lactobacillus plantarum.
Structure, 9, 2001
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8SHJ
 | | Crystal structure of the WD-repeat domain of human WDR91 in complex with MR45279 | | Descriptor: | N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide, WD repeat-containing protein 91 | | Authors: | Ahmad, H, Zeng, H, Dong, A, Li, Y, Hutchinson, A, Seitova, A, Xu, J, Feng, J.W, Brown, P.J, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-14 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J.Med.Chem., 66, 2023
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5UXC
 | | Crystal structure of macrolide 2'-phosphotransferase MphH from Brachybacterium faecium in complex with GDP | | Descriptor: | AZITHROMYCIN, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stogios, P.J, Skarina, T, Wawrzak, Z, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-22 | | Release date: | 2017-08-16 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The evolution of substrate discrimination in macrolide antibiotic resistance enzymes.
Nat Commun, 9, 2018
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1T7Z
 | | Zn-alpha-2-glycoprotein; baculo-ZAG no PEG, no glycerol | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Zinc-alpha-2-glycoprotein | | Authors: | Delker, S.L, West Jr, A.P, McDermott, L, Kennedy, M.W, Bjorkman, P.J. | | Deposit date: | 2004-05-11 | | Release date: | 2004-12-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic studies of ligand binding by Zn-alpha2-glycoprotein.
J.Struct.Biol., 148, 2004
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5MU8
 | | HUMAN TNF-ALPHA IN COMPLEX WITH JNJ525 | | Descriptor: | Tumor necrosis factor, ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine | | Authors: | Blevitt, J.M, Hack, M.D, Herman, K.L, Jackson, P.F, Krawczuk, P.J, Lebsack, A.D, Liu, A.X, Mirzadegan, T, Nelen, M.I, Patrick, A.P, Steinbacher, S, Milla, M.E, Lumb, K.J. | | Deposit date: | 2017-01-12 | | Release date: | 2017-03-29 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
J. Med. Chem., 60, 2017
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5V0Z
 | | Crystal structure of Galactoside O-acetyltransferase complex with CoA (P32 space group). | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, COENZYME A, ... | | Authors: | Czub, M.P, Porebski, P.J, Knapik, A.A, Niedzialkowska, E, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-28 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Crystal structure of Galactoside O-acetyltransferase complex with CoA (P32 space group).
to be published
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1JXJ
 | | Role of mobile loop in the mechanism of human salivary amylase | | Descriptor: | Alpha-amylase, salivary, CALCIUM ION, ... | | Authors: | Ramasubbu, N, Ragunath, C, Wang, Z, Mishra, P.J, Thomas, L.M. | | Deposit date: | 2001-09-07 | | Release date: | 2001-09-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Human salivary alpha-amylase Trp58 situated at subsite -2 is critical for enzyme activity.
Eur.J.Biochem., 271, 2004
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5UQD
 | | DPY-21 in complex with Fe(II) and alpha-Ketoglutarate | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-OXOGLUTARIC ACID, DumPY: shorter than wild-type, ... | | Authors: | Brejc, K, Bian, Q, Uzawa, S, Wheeler, B.S, Anderson, E.C, King, D.S, Kranzusch, P.J, Preston, C.G, Meyer, B.J. | | Deposit date: | 2017-02-07 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Dynamic Control of X Chromosome Conformation and Repression by a Histone H4K20 Demethylase.
Cell, 171, 2017
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5US1
 | | Crystal structure of aminoglycoside acetyltransferase AAC(2')-Ia in complex with N2'-acetylgentamicin C1A and coenzyme A | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-(acetylamino)-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside, ACETYL COENZYME *A, Aminoglycoside 2'-N-acetyltransferase, ... | | Authors: | Stogios, P.J, Evdokimova, E, Xu, Z, Wawrzak, Z, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-13 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Plazomicin Retains Antibiotic Activity against Most Aminoglycoside Modifying Enzymes.
ACS Infect Dis, 4, 2018
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