7YJG
 
 | | Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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4UM1
 | | Engineered Ls-AChBP with alpha4-alpha4 binding pocket in complex with NS3573 | | Descriptor: | 1-(5-ethoxypyridin-3-yl)-1,4-diazepane, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN | | Authors: | Shahsavar, A, Kastrup, J.S, Balle, T, Gajhede, M. | | Deposit date: | 2014-05-14 | | Release date: | 2015-07-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Achbp Engineered to Mimic the Alpha4-Alpha4 Binding Pocket in Alpha4Beta2 Nicotinic Acetylcholine Receptors Reveals Interface Specific Interactions Important for Binding and Activity
Mol.Pharmacol., 88, 2015
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7YJH
 | | Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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4YRC
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9FDX
 | | Crystal structure of human Sirt2 in complex with the peptide-based inhibitor KT9 | | Descriptor: | (2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Friedrich, F, Schutkowski, M, Einsle, O, Jung, M. | | Deposit date: | 2024-05-17 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions.
J.Med.Chem., 68, 2025
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6B79
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1LG2
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4UHX
 | | Human aldehyde oxidase in complex with phthalazine and thioridazine | | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, ALDEHYDE OXIDASE, ... | | Authors: | Coelho, C, Romao, M.J, Santos-Silva, T. | | Deposit date: | 2015-03-26 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights Into Xenobiotic and Inhibitor Binding to Human Aldehyde Oxidase
Nat.Chem.Biol., 11, 2015
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3I65
 | | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM1 | | Descriptor: | 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium, Dihydroorotate dehydrogenase homolog, mitochondrial, ... | | Authors: | Deng, X, Phillips, M.A. | | Deposit date: | 2009-07-06 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural plasticity of malaria dihydroorotate dehydrogenase allows selective binding of diverse chemical scaffolds.
J.Biol.Chem., 284, 2009
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5ZIA
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7WGU
 | | Crystal structure of metal-binding protein EfeO from Escherichia coli | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Iron uptake system protein EfeO, ... | | Authors: | Nakatsuji, S, Takase, R, Mikami, B, Hashimoto, W. | | Deposit date: | 2021-12-29 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of EfeB and EfeO in a bacterial siderophore-independent iron transport system
Biochem.Biophys.Res.Commun., 594, 2022
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6EV1
 | | Crystal structure of antibody against schizophyllan | | Descriptor: | Heavy chain, Light chain | | Authors: | Sung, K.H, Josewski, J, Dubel, S, Blankenfeldt, W, Rau, U. | | Deposit date: | 2017-11-01 | | Release date: | 2018-09-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.043 Å) | | Cite: | Structural insights into antigen recognition of an anti-beta-(1,6)-beta-(1,3)-D-glucan antibody.
Sci Rep, 8, 2018
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5GMO
 | | X-ray structure of carbonyl reductase SsCR | | Descriptor: | Protein induced by osmotic stress | | Authors: | Shang, Y.P, Yu, H.L, Xu, J.H. | | Deposit date: | 2016-07-14 | | Release date: | 2017-01-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Efficient Synthesis of (R)-2-Chloro-1-(2,4-dichlorophenyl)ethanol with a Ketoreductase from Scheffersomyces stipitis CBS 6045
Adv.Synth.Catal., 359, 2017
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5AHE
 | | Crystal structure of Salmonella enterica HisA | | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Soderholm, A, Guo, X, Newton, M.S, Evans, G.B, Nasvall, J, Patrick, W.M, Selmer, M. | | Deposit date: | 2015-02-05 | | Release date: | 2015-09-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa
J.Biol.Chem., 290, 2015
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6FBI
 | | KlenTaq DNA polymerase in a closed, ternary complex with dGpNHpp bound in the active site | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*AP*AP*CP*GP*TP*GP*GP*CP*CP*GP*TP*GP*GP*TP*C)-3'), ... | | Authors: | Kropp, H.M, Diederichs, K, Marx, A. | | Deposit date: | 2017-12-19 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Snapshots of a modified nucleotide moving through the confines of a DNA polymerase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5G0U
 | | InhA in complex with a DNA encoded library hit | | Descriptor: | 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2016-03-22 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
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5EPG
 | | Human aldehyde oxidase SNP S1271L | | Descriptor: | Aldehyde oxidase, DIOXOTHIOMOLYBDENUM(VI) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Coelho, C, Romao, M.J, Santos-Silva, T. | | Deposit date: | 2015-11-11 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.39 Å) | | Cite: | Optimization of the Expression of Human Aldehyde Oxidase for Investigations of Single-Nucleotide Polymorphisms.
Drug Metab.Dispos., 44, 2016
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4EOB
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6MOE
 | | Monomeric DARPin E2 complex with EpoR | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, E2 DARPin, ... | | Authors: | Jude, K.M, Mohan, K, Garcia, K.C. | | Deposit date: | 2018-10-04 | | Release date: | 2019-06-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Topological control of cytokine receptor signaling induces differential effects in hematopoiesis.
Science, 364, 2019
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6N5X
 | | Crystal structure of the SNX5 PX domain in complex with the CI-MPR (space group P212121 - Form 1) | | Descriptor: | GLYCEROL, O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500), Sorting nexin-5,Cation-independent mannose-6-phosphate receptor | | Authors: | Collins, B, Paul, B, Weeratunga, S. | | Deposit date: | 2018-11-22 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.051 Å) | | Cite: | Molecular identification of a BAR domain-containing coat complex for endosomal recycling of transmembrane proteins.
Nat.Cell Biol., 21, 2019
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5D2J
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3X2O
 | | Neutron and X-ray joint refined structure of PcCel45A apo form at 298K. | | Descriptor: | Endoglucanase V-like protein | | Authors: | Nakamura, A, Ishida, T, Kusaka, K, Yamada, T, Tanaka, I, Niimura, N, Samejima, M, Igarashi, K. | | Deposit date: | 2014-12-22 | | Release date: | 2015-10-07 | | Last modified: | 2025-03-26 | | Method: | NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION | | Cite: | "Newton's cradle" proton relay with amide-imidic acid tautomerization in inverting cellulase visualized by neutron crystallography.
Sci Adv, 1, 2015
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5ENV
 | | YEAST ALCOHOL DEHYDROGENASE WITH BOUND COENZYME | | Descriptor: | Alcohol dehydrogenase 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRIFLUOROETHANOL, ... | | Authors: | Plapp, B.V, Charlier Jr, H.A, Ramaswamy, S. | | Deposit date: | 2015-11-09 | | Release date: | 2015-11-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Mechanistic implications from structures of yeast alcohol dehydrogenase complexed with coenzyme and an alcohol.
Arch.Biochem.Biophys., 591, 2015
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5I95
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Homodimer bound to NADPH and alpha-Ketoglutaric acid | | Descriptor: | 2-OXOGLUTARIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Zhang, B, Jin, L, Wu, W, Jiang, F, DeLaBarre, B, Travins, J.A, Padyana, A.K. | | Deposit date: | 2016-02-19 | | Release date: | 2017-03-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | AG-221, a First-in-Class Therapy Targeting Acute Myeloid Leukemia Harboring Oncogenic IDH2 Mutations.
Cancer Discov, 7, 2017
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5EKN
 | | Crystal structure of MAPK13 complex with inhibitor | | Descriptor: | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea, Mitogen-activated protein kinase 13 | | Authors: | Brett, T.J, Miller, C.A, Yurtsever, Z. | | Deposit date: | 2015-11-03 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes.
Biochim.Biophys.Acta, 1860, 2016
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