4U3X
| Structure of a human VH antibody domain binding to the cleft of hen egg lysozyme | Descriptor: | 1,2-ETHANEDIOL, Human VH domain antibody, Lysozyme C | Authors: | Rouet, R, Langley, D.B, Christ, D. | Deposit date: | 2014-07-23 | Release date: | 2015-03-11 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Fully Human VH Single Domains That Rival the Stability and Cleft Recognition of Camelid Antibodies J.Biol.Chem., 290, 2015
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8E4K
| Co-crystal structure of Chaetomium glucosidase with compound 7 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Karade, S.S, Mariuzza, R.A. | Deposit date: | 2022-08-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity. J.Med.Chem., 66, 2023
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4U74
| Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase (G262A mutant) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-PHENYL-1H-IMIDAZOLE, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Sugimoto, H, Horitani, M, Kometani, E, Shiro, Y. | Deposit date: | 2014-07-30 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Conformation and Mobility of Active Site Loop is Critical for Substrate Binding and Inhibition in Human Indoleamine 2,3-Dioxygenase to be published
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4U7F
| Reduced quinone reductase 2 in complex with CK2 inhibitor DMAT | Descriptor: | 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | Authors: | Leung, K.K, Shilton, B.H. | Deposit date: | 2014-07-30 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Quinone Reductase 2 Is an Adventitious Target of Protein Kinase CK2 Inhibitors TBBz (TBI) and DMAT. Biochemistry, 54, 2015
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8EBL
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6KMP
| 100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, Protease | Authors: | Das, A, Kovalevsky, A. | Deposit date: | 2019-07-31 | Release date: | 2020-07-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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4WJ8
| Human Pyruvate Kinase M2 Mutant C424A | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | Authors: | Mitchell, T, Yuan, M, McNae, I, Morgan, H, Walkinshaw, M.D. | Deposit date: | 2014-09-29 | Release date: | 2015-09-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Human Pyruvate Kinase M2 Mutant C424A To Be Published
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4TWS
| Gadolinium Derivative of Tetragonal Hen Egg-White Lysozyme at 1.45 A Resolution | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | Authors: | Holton, J.M, Classen, S, Frankel, K.A, Tainer, J.A. | Deposit date: | 2014-07-01 | Release date: | 2014-08-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structures. Febs J., 281, 2014
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8E5N
| Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.538 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
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4TX9
| Crystal structure of HisAp from Streptomyces sviceus with degraded ProFAR | Descriptor: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Phosphoribosyl isomerase A, SULFATE ION | Authors: | Michalska, K, Verduzco-Castro, E.A, Endres, M, Barona-Gomez, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-07-02 | Release date: | 2014-08-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Co-occurrence of analogous enzymes determines evolution of a novel ( beta alpha )8-isomerase sub-family after non-conserved mutations in flexible loop. Biochem. J., 473, 2016
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6KCR
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8EC4
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4TZ3
| Ensemble refinement of the E502A variant of sacteLam55A from Streptomyces sp. SirexAA-E in complex with laminaritetraose | Descriptor: | 1,2-ETHANEDIOL, Putative secreted protein, beta-D-glucopyranose, ... | Authors: | Bianchetti, C.M, Takasuka, T.E, Yik, E.J, Bergeman, L.F, Fox, B.G. | Deposit date: | 2014-07-09 | Release date: | 2015-03-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Active site and laminarin binding in glycoside hydrolase family 55. J.Biol.Chem., 290, 2015
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8EBI
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6KET
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8ECF
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8E5M
| Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
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8DSG
| P411-PFA carbene transferase | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450-BM3 variant P411-PFA, ... | Authors: | Maggiolo, A.O, Porter, N.J, Zhang, J, Arnold, F.H. | Deposit date: | 2022-07-22 | Release date: | 2023-03-08 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Chemodivergent C(sp 3 )-H and C(sp 2 )-H Cyanomethylation Using Engineered Carbene Transferases. Nat Catal, 6, 2023
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8EBR
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8DSN
| Peptidylglycine alpha hydroxylating monoxygenase, Q272A | Descriptor: | COPPER (II) ION, GLYCEROL, Peptidylglycine alpha-amidating monooxygenase | Authors: | Arias, R.J, Blackburn, N.J. | Deposit date: | 2022-07-22 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | New structures reveal flexible dynamics between the subdomains of peptidylglycine monooxygenase. Implications for an open to closed mechanism. Protein Sci., 32, 2023
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4WNG
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6KKA
| Xylanase J mutant from Bacillus sp. 41M-1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Suzuki, M, Takita, T, Nakatani, K. | Deposit date: | 2019-07-24 | Release date: | 2019-09-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Increase in the thermostability of GH11 xylanase XynJ from Bacillus sp. strain 41M-1 using site saturation mutagenesis. Enzyme.Microb.Technol., 130, 2019
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5ZQO
| Tankyrase-2 in complex with compound 1a | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Niwa, H, Shirai, F, Sato, S, Yoshimoto, N, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | Deposit date: | 2018-04-19 | Release date: | 2019-04-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors. J. Med. Chem., 62, 2019
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4UBP
| STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION | Descriptor: | ACETOHYDROXAMIC ACID, NICKEL (II) ION, PROTEIN (UREASE (CHAIN A)), ... | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | Deposit date: | 1999-02-25 | Release date: | 2000-03-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution. J.Biol.Inorg.Chem., 5, 2000
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8DSJ
| Peptidylglycine alpha hydroxylating monooxygenase anaerobic | Descriptor: | COPPER (II) ION, GLYCEROL, Peptidylglycine alpha-amidating monooxygenase | Authors: | Arias, R.J, Blackburn, N.J. | Deposit date: | 2022-07-22 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | New structures reveal flexible dynamics between the subdomains of peptidylglycine monooxygenase. Implications for an open to closed mechanism. Protein Sci., 32, 2023
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