8B0B
| Crystal structure of human heparanase in complex with covalent inhibitor VB151 | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Davies, G.J. | Deposit date: | 2022-09-07 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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6PNR
| A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ | Descriptor: | Alpha-glucosidase, SULFATE ION, [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid | Authors: | Jarva, M.A, Lingford, J.P, John, A, Goddard-Borger, E.D. | Deposit date: | 2019-07-03 | Release date: | 2020-07-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ To Be Published
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8B0C
| Crystal structure of human heparanase in complex with covalent inhibitor VB158 | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase 50 kDa subunit, ... | Authors: | Armstrong, Z, Davies, G. | Deposit date: | 2022-09-07 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors. Chemmedchem, 18, 2023
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5F9T
| Crystal Structure of Streptococcus pneumoniae NanC, covalent complex with a fluorinated Neu5Ac derivative | Descriptor: | (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid, GLYCEROL, ... | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | Deposit date: | 2015-12-10 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR. J.Biol.Chem., 290, 2015
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6YV4
| STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6F9L
| Crystal structure of Barley Beta-Amylase complexed with 3-Deoxy-3-fluoro-maltose | Descriptor: | Beta-amylase, CHLORIDE ION, alpha-D-glucopyranose-(1-4)-3-deoxy-3-fluoro-alpha-D-glucopyranose | Authors: | Tantanarat, K, Stevenson, C.E.M, Rejzek, M, Lawson, D.M, Field, R.A. | Deposit date: | 2017-12-14 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of Barley Beta-Amylase complexed with 3-Deoxy-3-fluoro-maltose To be published
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5FBK
| Crystal structure of the extracellular domain of human calcium sensing receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, CHLORIDE ION, ... | Authors: | Zhang, T, Zhang, C, Miller, C.L, Zou, J, Moremen, K.W, Brown, E.M, Yang, J.J, Hu, J. | Deposit date: | 2015-12-14 | Release date: | 2016-06-22 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for regulation of human calcium-sensing receptor by magnesium ions and an unexpected tryptophan derivative co-agonist. Sci Adv, 2, 2016
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6MU7
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6Z9B
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1Z4V
| Parainfluenza Virus 5 (SV5) Hemagglutinin-Neuraminidase (HN) with ligand DANA (soaked with DANA, pH 7.0) | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yuan, P, Thompson, T.B, Wurzburg, B.A, Paterson, R.G, Lamb, R.A, Jardetzky, T.S. | Deposit date: | 2005-03-16 | Release date: | 2005-05-24 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural studies of the parainfluenza virus 5 hemagglutinin-neuraminidase tetramer in complex with its receptor, sialyllactose. Structure, 13, 2005
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6YV0
| STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 587 | Descriptor: | (3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6MUG
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7BVH
| Crystal structure of arabinosyltransferase EmbC2-AcpM2 complex from Mycobacterium smegmatis complexed with di-arabinose | Descriptor: | CALCIUM ION, Integral membrane indolylacetylinositol arabinosyltransferase EmbC, Meromycolate extension acyl carrier protein, ... | Authors: | Zhao, Y, Zhang, L, Wu, L.J, Wang, Q, Li, J, Besra, G.S, Rao, Z.H. | Deposit date: | 2020-04-10 | Release date: | 2020-04-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol. Science, 368, 2020
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6PLA
| Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) with HEWL | Descriptor: | Lysozyme, OSMIUM ION, SODIUM ION, ... | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2019-06-30 | Release date: | 2020-11-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Probing the Paradigm of Promiscuity for N-Heterocyclic Carbene Complexes and their Protein Adduct Formation. Angew.Chem.Int.Ed.Engl., 2021
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6MUF
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6PNL
| Structure of Epimerase Mth375 from the thermophilic pseudomurein-containing methanogen Methanothermobacter thermautotrophicus | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | Authors: | Carbone, V, Schofield, L.R, Sutherland-Smith, A.J, Ronimus, R.S. | Deposit date: | 2019-07-02 | Release date: | 2020-07-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure of a UDP-GALE 4-epimerase (Mth375) from the thermophilic pseudomurein-containing methanogen Methanothermobacter thermautotrophicus To Be Published
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6PNU
| Crystal structure of native DauA | Descriptor: | 1,2-ETHANEDIOL, Aldehyde dehydrogenase | Authors: | Pluvinage, B, Boraston, A.B. | Deposit date: | 2019-07-03 | Release date: | 2019-10-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into the kappa / iota-carrageenan metabolism pathway of some marinePseudoalteromonasspecies. Commun Biol, 2, 2019
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7QRC
| X-ray structure of Trypanosoma cruzi PEX14 in complex with a PEX5-PEX14 PPI inhibitor | Descriptor: | GLYCEROL, Peroxin-14, ~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide | Authors: | Napolitano, V, Popowicz, G.M, Dawidowski, M, Dubin, G. | Deposit date: | 2022-01-10 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma. Eur.J.Med.Chem., 243, 2022
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6YUY
| STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 471 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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7AAZ
| Crystal structure of MerTK in complex with a type 1.5 aminopyridine inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Overman, R.C, Rawlins, P.B, Truman, C, Underwood, E, Warwicker, J, Winter-Holt, J. | Deposit date: | 2020-09-05 | Release date: | 2020-11-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 Å) | Cite: | A-loop interactions in Mer tyrosine kinase give rise to inhibitors with two-step mechanism and long residence time of binding. Biochem.J., 477, 2020
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6MTN
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7QXR
| Azacoelenterazine-bound Renilla-type luciferase (AncFT) | Descriptor: | 3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, Fragment transplantation onto a hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT) | Authors: | Marek, M, Schenkmayerova, A, Janin, Y.L. | Deposit date: | 2022-01-27 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Catalytic mechanism for Renilla-type luciferases Nat Catal, 2023
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7QXQ
| Coelenteramide-bound Renilla-type luciferase (AncFT) | Descriptor: | Fragment transplantation onto hyperstable ancestor of haloalkane dehalogenases and Renilla luciferase (Anc-FT), N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE | Authors: | Marek, M, Schenkmayerova, A. | Deposit date: | 2022-01-27 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Catalytic mechanism for Renilla-type luciferases Nat Catal, 2023
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6MU8
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6PDI
| Human PIM1 bound to benzothiophene inhibitor 224 | Descriptor: | 1,2-ETHANEDIOL, 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide, GLYCEROL, ... | Authors: | Godoi, P.H.C, Fala, A.M, Santiago, A.S, Ramos, P.Z, Sriranganadane, D, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-19 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Human PIM1 To Be Published
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