5S7W
 
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with HM000007h | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | XChem group deposition
To Be Published
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4CZ9
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4D7N
 | | TetR(D) in complex with anhydrotetracycline and potassium | | Descriptor: | 5A,6-ANHYDROTETRACYCLINE, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Werten, S, Dalm, D, Palm, G.J, Hinrichs, W. | | Deposit date: | 2014-11-25 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Tetracycline Repressor Allostery Does not Depend on Divalent Metal Recognition.
Biochemistry, 53, 2014
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4OGG
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2PUV
 | | The crystal structure of isomerase domain of glucosamine-6-phosphate synthase from Candida albicans | | Descriptor: | 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL, ACETATE ION, SODIUM ION, ... | | Authors: | Raczynska, J, Olchowy, J, Milewski, S, Rypniewski, W. | | Deposit date: | 2007-05-09 | | Release date: | 2007-09-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Crystal and Solution Studies of Glucosamine-6-phosphate Synthase from Candida albicans
J.Mol.Biol., 372, 2007
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3RIL
 | | The acid beta-glucosidase active site exhibits plasticity in binding 3,4,5,6-tetrahydroxyazepane-based inhibitors: implications for pharmacological chaperone design for gaucher disease | | Descriptor: | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Glucosylceramidase, ... | | Authors: | Orwig, S.D, Lieberman, R.L. | | Deposit date: | 2011-04-13 | | Release date: | 2012-03-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Binding of 3,4,5,6-tetrahydroxyazepanes to the acid-beta-glucosidase active site: implications for pharmacological chaperone design for Gaucher disease
Biochemistry, 50, 2011
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5S87
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010953a | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, Activin receptor type-1, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | XChem group deposition
To Be Published
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5S7B
 | | XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM000329d | | Descriptor: | (3R)-thiolane-3-carboxylic acid, 1,2-ETHANEDIOL, 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine, ... | | Authors: | Williams, E.P, Adamson, R.J, Smil, D, Krojer, T, Burgess-Brown, N, von Delft, F, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-12-11 | | Release date: | 2021-06-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | XChem group deposition
To Be Published
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282D
 | | A CONTINOUS TRANSITION FROM A-DNA TO B-DNA IN THE 1:1 COMPLEX BETWEEN NOGALAMYCIN AND THE HEXAMER DCCCGGG | | Descriptor: | DNA (5'-D(*CP*CP*CP*GP*GP*G)-3'), NOGALAMYCIN | | Authors: | Cruse, W, Saludjian, P, Leroux, Y, Leger, Y, El Manouni, D, Prange, T. | | Deposit date: | 1996-08-26 | | Release date: | 1996-10-23 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A continuous transition from A-DNA to B-DNA in the 1:1 complex between nogalamycin and the hexamer dCCCGGG.
J.Biol.Chem., 271, 1996
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3C2F
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2GGK
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4IHP
 | | Crystal structure of TgCDPK1 with inhibitor bound | | Descriptor: | 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, UNKNOWN ATOM OR ION | | Authors: | El Bakkouri, M, Tempel, W, Crandall, I.E, Massad, T, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kain, C.K, Shokat, K.M, Sibley, L.D, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-12-19 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of TgCDPK1 with inhibitor bound
TO BE PUBLISHED
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4AZO
 | | Murine epidermal fatty acid-binding protein (FABP5), apo form, poly- his tag removed | | Descriptor: | CHLORIDE ION, FATTY ACID-BINDING PROTEIN, EPIDERMAL | | Authors: | Sanson, B, Wang, T, Sun, J, Kaczocha, M, Ojima, I, Deutsch, D, Li, H. | | Deposit date: | 2012-06-26 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystallographic Study of Fabp5 as an Intracellular Endocannabinoid Transporter.
Acta Crystallogr.,Sect.D, 70, 2014
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2R1J
 | | Crystal Structure of the P22 c2 Repressor protein in complex with the synthetic operator 9T | | Descriptor: | 5'-D(*DCP*DAP*DTP*DTP*DTP*DAP*DAP*DGP*DAP*DTP*DAP*DTP*DCP*DTP*DTP*DAP*DAP*DAP*DTP*DA)-3', 5'-D(*DTP*DAP*DTP*DTP*DTP*DAP*DAP*DGP*DAP*DTP*DAP*DTP*DCP*DTP*DTP*DAP*DAP*DAP*DTP*DG)-3', Repressor protein C2 | | Authors: | Williams, L.D, Koudelka, G.B, Watkins, D, Hsiao, C, Woods, K. | | Deposit date: | 2007-08-22 | | Release date: | 2008-04-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | P22 c2 repressor-operator complex: mechanisms of direct and indirect readout
Biochemistry, 47, 2008
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1WS3
 | | Urate oxidase from aspergillus flavus complexed with uracil | | Descriptor: | URACIL, Uricase | | Authors: | Retailleau, P, Colloc'h, N, Vivares, D, Bonnete, F, Castro, B, El Hajji, M, Prange, T. | | Deposit date: | 2004-10-29 | | Release date: | 2005-03-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Urate oxidase from Aspergillus flavus: new crystal-packing contacts in relation to the content of the active site.
Acta Crystallogr.,Sect.D, 61, 2005
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1IR5
 | | Solution Structure of the 17mer TF1 Binding Site | | Descriptor: | 5'-D(*CP*AP*CP*TP*AP*CP*AP*AP*AP*GP*AP*GP*TP*AP*GP*TP*G)-3', 5'-D(*CP*AP*CP*TP*AP*CP*TP*CP*TP*TP*TP*GP*TP*AP*GP*TP*G)-3' | | Authors: | Liu, W, Vu, H.M, Kearns, D.R. | | Deposit date: | 2001-09-07 | | Release date: | 2003-09-23 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | 1H NMR studies of a 17-mer DNA duplex
ACTA BIOCHIM.BIOPHYS.SINICA, 1574, 2002
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2ZHX
 | | Crystal structure of Uracil-DNA Glycosylase from Mycobacterium tuberculosis in complex with a proteinaceous inhibitor | | Descriptor: | Uracil-DNA glycosylase, Uracil-DNA glycosylase inhibitor | | Authors: | Kaushal, P.S, Talawar, R.K, Krishna, P.D.V, Varshney, U, Vijayan, M. | | Deposit date: | 2008-02-11 | | Release date: | 2008-05-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Unique features of the structure and interactions of mycobacterial uracil-DNA glycosylase: structure of a complex of the Mycobacterium tuberculosis enzyme in comparison with those from other sources
Acta Crystallogr.,Sect.D, 64, 2008
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1J01
 | | Crystal Structure Of The Xylanase Cex With Xylobiose-Derived Inhibitor Isofagomine lactam | | Descriptor: | (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside, beta-1,4-xylanase | | Authors: | Williams, S.J, Notenboom, V, Wicki, J, Rose, D.R, Withers, S.G. | | Deposit date: | 2002-10-25 | | Release date: | 2002-11-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A New, Simple, High-Affinity Glycosidase Inhibitor: Analysis of Binding through X-ray Crystallography, Mutagenesis, and Kinetic Analysis
J.Am.Chem.Soc., 122, 2000
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4BM8
 | | Galectin-3c in complex with Bisamido-thiogalactoside derivate 3 | | Descriptor: | (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide, GALECTIN-3 | | Authors: | Noresson, A.L, Oberg, C.T, Engstrom, O, Hakansson, M, Logan, D.T, Leffler, H, Nilsson, U.J. | | Deposit date: | 2013-05-07 | | Release date: | 2014-05-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Controlling Protein Conformation Through Electronic Fine-Tuning of Arginine-Arene Interactions: Synthetic, Structural, and Biological Studies
To be Published
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1J5K
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4IWN
 | | Crystal structure of a putative methyltransferase CmoA in complex with a novel SAM derivative | | Descriptor: | (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoate, (4S)-2-METHYL-2,4-PENTANEDIOL, tRNA (cmo5U34)-methyltransferase | | Authors: | Aller, P, Lobley, C.M, Byrne, R.T, Antson, A.A, Waterman, D.G. | | Deposit date: | 2013-01-24 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | S-Adenosyl-S-carboxymethyl-L-homocysteine: a novel cofactor found in the putative tRNA-modifying enzyme CmoA.
Acta Crystallogr.,Sect.D, 69, 2013
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3CBA
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3R21
 | | Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I) | | Descriptor: | MAGNESIUM ION, N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide, Serine/threonine-protein kinase 6 | | Authors: | Zhang, L, Fan, J, Chong, J.-H, Cesena, A, Tam, B, Gilson, C, Boykin, C, Wang, D, Marcotte, D, Le Brazidec, J.-Y, Aivazian, D, Piao, J, Lundgren, K, Hong, K, Vu, K, Nguyen, K. | | Deposit date: | 2011-03-11 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I).
Bioorg.Med.Chem.Lett., 21, 2011
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1B5K
 | | 3,N4-ETHENO-2'-DEOXYCYTIDINE OPPOSITE THYMIDINE IN AN 11-MER DUPLEX, SOLUTION STRUCTURE FROM NMR AND MOLECULAR DYNAMICS | | Descriptor: | DNA (5'-D(*CP*GP*TP*AP*CP*EDCP*CP*AP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*TP*GP*TP*GP*TP*AP*CP*G)-3') | | Authors: | Cullinan, D, Korobka, A, Grollman, A.P, Patel, D.J, Eisenberg, M, De Santos, C.L. | | Deposit date: | 1999-01-07 | | Release date: | 1999-01-13 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of an oligodeoxynucleotide duplex containing the exocyclic lesion 3,N4-etheno-2'-deoxycytidine opposite thymidine: comparison with the duplex containing deoxyadenosine opposite the adduct.
Biochemistry, 35, 1996
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4MU6
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