PDB: 243083 resultsInfo pagesStatus searchChemie searchBIRD

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8RTL	Af Aio C65F-C80G Descriptor: 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-(2-METHOXYETHOXY)ETHANOL, ... Authors: Engrola, F, Romao, M.J, Correia, M, Santos-Silva, T. Deposit date: 2024-01-26 Release date: 2025-08-06 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Alcaligenes faecalis Aio B C65F-C80G bound to Sb oxyanion To Be Published
8FH7	Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Arenas, R, Wilson, D.K. Deposit date: 2022-12-13 Release date: 2023-12-20 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 To Be Published
8FH8	Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 Soaked In Hydrogen Peroxide Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B1, HYDROGEN PEROXIDE, ... Authors: Arenas, R, Wilson, D.K. Deposit date: 2022-12-13 Release date: 2023-12-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 Soaked In Hydrogen Peroxide To Be Published
9KXG	Crystal structure of the PIN1 and fragment 41 complex. Descriptor: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, ... Authors: Xiao, Q.J, Wu, T.T, Shu, H.L, Qin, W.M. Deposit date: 2024-12-06 Release date: 2025-10-08 Last modified: 2025-10-15 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Uncovering druggable hotspots on Pin1 via X-ray crystallographic fragment screening. Eur.J.Med.Chem., 299, 2025
8U7E	Structure of Sts-1 HP domain with rebamipide derivative Descriptor: N-(4-ethylbenzoyl)-3-(2-oxo-1,2-dihydroquinolin-4-yl)-L-alanine, Ubiquitin-associated and SH3 domain-containing protein B Authors: Aziz, F, Dey, R, French, J.B. Deposit date: 2023-09-15 Release date: 2024-02-07 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.63 Å) Cite: Rebamipide and Derivatives are Potent, Selective Inhibitors of Histidine Phosphatase Activity of the Suppressor of T Cell Receptor Signaling Proteins. J.Med.Chem., 67, 2024
8Z2E	Crystal structure of nanobody Tnb04-1 with antibody 1F11 fab and SARS-CoV-2 RBD Descriptor: 1F11-H, 1F11-L, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Wang, X.Q, Zhang, L.Q, Chen, J, Dong, H.D. Deposit date: 2024-04-12 Release date: 2025-04-23 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Crystal structure of nanobody Tnb04-1 with antibody 1F11 fab and SARS-CoV-2 RBD To Be Published
5N82	Crystal structure of an engineered TycA variant in complex with an beta-Phe-AMP analog Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Tyrocidine synthase 1, ... Authors: Niquille, D.L, Hansen, D.L, Mori, T, Fercher, D, Kries, H, Hilvert, D. Deposit date: 2017-02-22 Release date: 2017-12-13 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.708 Å) Cite: Nonribosomal biosynthesis of backbone-modified peptides. Nat Chem, 10, 2018
8P7I	The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes Descriptor: (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol, FORMIC ACID, Parathion hydrolase, ... Authors: Dym, O, Aggarwal, N, Ashani, Y, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Sussman, J.L. Deposit date: 2023-05-30 Release date: 2023-10-25 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.7 Å) Cite: The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: a case study on bacterial phosphotriesterase. Acta Crystallogr D Struct Biol, 79, 2023
6HRW	EthR2 in complex with compound 1 (BDM14272) Descriptor: (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein Authors: Wintjens, R, Wohlkonig, A, Tanina, A. Deposit date: 2018-09-28 Release date: 2019-02-27 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.45 Å) Cite: A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2. Eur J Med Chem, 167, 2019
4NYB	Crystal structure of the E. coli thiM riboswitch in complex with (4-(1,2,3-thiadiazol-4-yl)phenyl)methanamine Descriptor: 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, MAGNESIUM ION, MANGANESE (II) ION, ... Authors: Warner, K.D, Homan, P, Weeks, K.M, Smith, A.G, Abell, C, Ferre-D'Amare, A.R. Deposit date: 2013-12-10 Release date: 2014-06-04 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically. Chem.Biol., 21, 2014
6R2G	Crystal structure of a single-chain protein mimetic of the gp41 NHR trimer in complex with the synthetic CHR peptide C34 Descriptor: Envelope glycoprotein gp160, PHOSPHATE ION, Single-chain protein mimetics of the N-terminal heptad-repeat region of gp41 Authors: Camara-Artigas, A, Conejero-Lara, F, Jurado, S, Cano-Munoz, M, Morel, B. Deposit date: 2019-03-17 Release date: 2019-07-10 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural and Thermodynamic Analysis of HIV-1 Fusion Inhibition Using Small gp41 Mimetic Proteins. J.Mol.Biol., 431, 2019
7NPH	Crystal structure of Mycobacterium tuberculosis ArgC in complex with 5-methoxy-1,3-benzoxazole-2-carboxylic acid Descriptor: 5-methoxy-1,3-benzoxazole-2-carboxylic acid, N-acetyl-gamma-glutamyl-phosphate reductase, PHOSPHATE ION Authors: Gupta, P, Mendes, V, Blundell, T.L. Deposit date: 2021-02-26 Release date: 2021-06-30 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.57 Å) Cite: A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis Comput Struct Biotechnol J, 19, 2021
6RBI	Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol Descriptor: 1,2-ETHANEDIOL, 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... Authors: Johansson, C, Newman, J.A, Kawamura, A, Schofield, C.J, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. Deposit date: 2019-04-10 Release date: 2020-05-13 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.21 Å) Cite: Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol To Be Published
8VRX	Bile salt hydrolase from Arthrobacter citreus Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bile Salt Hydrolase, ... Authors: Ruzzini, A, Dhindwal, P. Deposit date: 2024-01-22 Release date: 2024-02-07 Last modified: 2025-04-09 Method: X-RAY DIFFRACTION (2.04 Å) Cite: Structural and functional analysis of a bile salt hydrolase from the bison microbiome. J.Biol.Chem., 300, 2024
6R51	Crystal structure of apo PPEP-1(E143A/Y178F) in complex with fibrinogen-derived substrate peptide Ac-SLRPAPP-CONH2 Descriptor: ACE-SER-LEU-ARG-PRO-ALA-PRO-LPD, PHOSPHATE ION, Pro-Pro endopeptidase Authors: Pichlo, C, Baumann, U. Deposit date: 2019-03-24 Release date: 2019-06-12 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. J.Biol.Chem., 294, 2019
5LQ1	1.41 A resolution structure of PtxB from Trichodesmium erythraeum IMS101 in complex with methylphosphonate Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, METHYLPHOSPHONIC ACID ESTER GROUP, ... Authors: Bisson, C, Adams, N.B.P, Polyviou, D, Bibby, T.S, Hunter, C.N, Hitchcock, A. Deposit date: 2016-08-15 Release date: 2017-12-06 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.41 Å) Cite: The molecular basis of phosphite and hypophosphite recognition by ABC-transporters. Nat Commun, 8, 2017
9LR5	Crystal structure of Bacteroides thetaiotaomicron GH84 O-GlcNAcase D243N mutant Descriptor: CALCIUM ION, O-GlcNAcase BT_4395 Authors: Ohnuma, T, Takeshita, D. Deposit date: 2025-01-29 Release date: 2025-04-23 Last modified: 2025-07-30 Method: X-RAY DIFFRACTION (3.099 Å) Cite: beta 1,6-Selective Enzymatic N-Acetylglucosamination Catalyzed by the Family GH84 N-Acetyl-beta-D-glucosaminidase from Bacteroides thetaiotaomicron and its Glycosyl Acceptor Specificity. Chem Asian J, 20, 2025
6HGK	Crystal structure of Alpha1-antichymotrypsin variant NewBG-III: a new binding globulin in complex with progesterone Descriptor: 1,2-ETHANEDIOL, Alpha-1-antichymotrypsin, PROGESTERONE Authors: Schmidt, K, Muller, Y.A. Deposit date: 2018-08-23 Release date: 2019-05-29 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.855 Å) Cite: NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy. J.Struct.Biol., 207, 2019
9GP4	Jumonji domain-containing protein 2A with crystallization epitope mutations Q953E:A958D Descriptor: 1,2-ETHANEDIOL, Lysine-specific demethylase 4A, SULFATE ION Authors: Fairhead, M, Strain-Damerell, C, Ye, M, Mackinnon, S.R, Pinkas, D, MacLean, E.M, Koekemoer, L, Damerell, D, Krojer, T, Arrowsmith, C.H, Edwards, A, Bountra, C, Yue, W, Burgess-Brown, N, Marsden, B, von Delft, F, Structural Genomics Consortium (SGC) Deposit date: 2024-09-06 Release date: 2024-10-16 Method: X-RAY DIFFRACTION (1.59 Å) Cite: A fast, parallel method for efficiently exploring crystallization behaviour of large numbers of protein variants To be published
6G84	Structure of Cdc14 bound to CBK1 PxL motif Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CBK1, ... Authors: Mouilleron, S, Kataria, M, Uhlmann, F. Deposit date: 2018-04-07 Release date: 2018-10-10 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.47 Å) Cite: A PxL motif promotes timely cell cycle substrate dephosphorylation by the Cdc14 phosphatase. Nat. Struct. Mol. Biol., 25, 2018
8IT7	Phosphoglycerate mutase 1 complexed with a compound Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid, CHLORIDE ION, ... Authors: Zhou, L, Jiang, L.L. Deposit date: 2023-03-22 Release date: 2024-03-27 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Phosphoglycerate mutase 1 complexed with a compound To Be Published
8ITD	Phosphoglycerate mutase 1 complexed with a compound Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid, CHLORIDE ION, ... Authors: Zhou, L, Jiang, L.L. Deposit date: 2023-03-22 Release date: 2024-03-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Phosphoglycerate mutase 1 complexed with a compound To Be Published
4XQA	CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462 Descriptor: (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid, ACETATE ION, Fiber, ... Authors: Stehle, T, Liaci, A.M. Deposit date: 2015-01-19 Release date: 2015-07-29 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.4072 Å) Cite: Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells. Org.Biomol.Chem., 13, 2015
8IT8	Phosphoglycerate mutase 1 complexed with a compound Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid, CHLORIDE ION, ... Authors: Zhou, L, Jiang, L.L. Deposit date: 2023-03-22 Release date: 2024-03-27 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Phosphoglycerate mutase 1 complexed with a compound To Be Published
8ITC	Phosphoglycerate mutase 1 complexed with a compound Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid, CHLORIDE ION, ... Authors: Zhou, L, Jiang, L.L. Deposit date: 2023-03-22 Release date: 2024-03-27 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Phosphoglycerate mutase 1 complexed with a compound To Be Published

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