5Z7N
 
 | | SmChiA sliding-intermediate with chitopentaose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, Chitinase A, ... | | Authors: | Nakamura, A, Iino, R. | | Deposit date: | 2018-01-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Processive chitinase is Brownian monorail operated by fast catalysis after peeling rail from crystalline chitin.
Nat Commun, 9, 2018
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5Q1P
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000299a | | Descriptor: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, DNA cross-link repair 1A protein, MALONATE ION, ... | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2018-08-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3LEY
 | | 2F5 Epitope scaffold elicited anti-HIV-1 monoclonal antibody 6a7 in complex with HIV-1 GP41 | | Descriptor: | 6a7 Antibody Heavy Chain, 6a7 Antibody Light Chain, Envelope glycoprotein gp41, ... | | Authors: | Ofek, G, Guenaga, F.J, Schief, W.R, Skinner, J, Baker, D, Wyatt, R, Kwong, P.D. | | Deposit date: | 2010-01-15 | | Release date: | 2010-09-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Elicitation of structure-specific antibodies by epitope scaffolds.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5Q1W
 | | PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000546a | | Descriptor: | 1~{H}-benzimidazol-2-ylcyanamide, DNA cross-link repair 1A protein, MALONATE ION, ... | | Authors: | Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2018-08-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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4I1C
 | | Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | | Descriptor: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | | Authors: | Lougheed, J.C, Brecht, E, Yao, N.H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4EXS
 | | Crystal structure of NDM-1 bound to L-captopril | | Descriptor: | Beta-lactamase NDM-1, L-CAPTOPRIL, ZINC ION | | Authors: | Strynadka, N.C.J, King, D.T. | | Deposit date: | 2012-04-30 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | New Delhi Metallo-Beta-Lactamase: Structural Insights into Beta-Lactam Recognition and Inhibition
J.Am.Chem.Soc., 134, 2012
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4I0E
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2ZZO
 | | Crystal structure of the complex between GP41 fragment N36 and fusion inhibitor C34/S138A | | Descriptor: | Transmembrane protein | | Authors: | Watabe, T, Nakano, H, Nakatsu, T, Kato, H, Fujii, N. | | Deposit date: | 2009-02-20 | | Release date: | 2009-08-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | X-ray crystallographic study of an HIV-1 fusion inhibitor with the gp41 S138A substitution
J.Mol.Biol., 392, 2009
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5SI0
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n4c(n1c(nc(n1)CCc2nn(c(n2)N3CCCC3)C)cc4C)CCc5nn(c(n5)N6CCCC6)C, micromolar IC50=0.047938 | | Descriptor: | (4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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1VL2
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7E62
 | | Mouse TAB2 NZF in complex with Lys6-linked diubiquitin | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, TGF-beta-activated kinase 1 and MAP3K7-binding protein 2, Ubiquitin, ... | | Authors: | Sato, Y, Li, Y, Okatsu, K, Fukai, S. | | Deposit date: | 2021-02-21 | | Release date: | 2021-08-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural basis for specific recognition of K6-linked polyubiquitin chains by the TAB2 NZF domain.
Biophys.J., 120, 2021
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4I4R
 | | BEL beta-trefoil apo crystal form 4 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BEL-beta trefoil | | Authors: | Bovi, M, Cenci, L, Perduca, M, Capaldi, S, Carrizo, M.E, Civiero, L, Chiarelli, L.R, Galliano, M, Monaco, H.L. | | Deposit date: | 2012-11-28 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | BEL {beta}-trefoil: A novel lectin with antineoplastic properties in king bolete (Boletus edulis) mushrooms.
Glycobiology, 23, 2013
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3P78
 | | P38 inhibitor-bound | | Descriptor: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-2-ylurea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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5Q0Z
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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2ZXG
 | | Aminopeptidase N complexed with the aminophosphinic inhibitor of PL250, a transition state analogue | | Descriptor: | Aminopeptidase N, GLYCEROL, N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine, ... | | Authors: | Nakajima, Y, Ito, K, Yoshimoto, T. | | Deposit date: | 2008-12-24 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of aminopeptidase N from Escherichia coli complexed with the transition-state analogue aminophosphinic inhibitor PL250
Acta Crystallogr.,Sect.D, 65, 2009
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3P7C
 | | p38 inhibitor-bound | | Descriptor: | 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Moffett, K.K, Namboodiri, H. | | Deposit date: | 2010-10-12 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD).
Bioorg.Med.Chem.Lett., 21, 2011
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2OVV
 | | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | | Authors: | Pandit, J, Marr, E.S. | | Deposit date: | 2007-02-15 | | Release date: | 2007-03-06 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
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2WN2
 | | Structure of the discoidin I from Dictyostelium discoideum in complex with galactose beta 1-3 galNAc at 1.8 A resolution. | | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, CALCIUM ION, ... | | Authors: | Mathieu, S, Imberty, A, Varrot, A. | | Deposit date: | 2009-07-07 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discoidin I from Dictyostelium Discoideum and Interactions with Oligosaccharides: Specificity, Affinity, Crystal Structures and Comparison with Discoidin II.
J.Mol.Biol., 400, 2010
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2X96
 | | Crystal structure of AnCE-RXPA380 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ANGIOTENSIN CONVERTING ENZYME, ... | | Authors: | Akif, M, Georgiadis, D, Mahajan, A, Dive, V, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | | Deposit date: | 2010-03-14 | | Release date: | 2010-06-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
J.Mol.Biol., 400, 2010
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3PU8
 | | PHF2 Jumonji-NOG-Fe(II) complex | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FE (III) ION, ... | | Authors: | Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X. | | Deposit date: | 2010-12-03 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
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3PTA
 | | Crystal structure of human DNMT1(646-1600) in complex with DNA | | Descriptor: | DNA (5'-D(*CP*CP*TP*GP*CP*GP*GP*AP*GP*GP*CP*TP*CP*AP*CP*GP*GP*GP*A)-3'), DNA (5'-D(*TP*CP*CP*CP*GP*TP*GP*AP*GP*CP*CP*TP*CP*CP*GP*CP*AP*GP*G)-3'), DNA (cytosine-5)-methyltransferase 1, ... | | Authors: | Song, J, Patel, D.J. | | Deposit date: | 2010-12-02 | | Release date: | 2010-12-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structure of DNMT1-DNA complex reveals a role for autoinhibition in maintenance DNA methylation.
Science, 331, 2011
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3PUS
 | | PHF2 Jumonji-NOG-Ni(II) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-OXALYLGLYCINE, ... | | Authors: | Horton, J.R, Upadhyay, A.K, Hashimoto, H, Zhang, X, Cheng, X. | | Deposit date: | 2010-12-06 | | Release date: | 2011-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural basis for human PHF2 Jumonji domain interaction with metal ions.
J.Mol.Biol., 406, 2011
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7HIE
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) | | Descriptor: | (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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2PCO
 | | Spatial Structure and Membrane Permeabilization for Latarcin-1, a Spider Antimicrobial Peptide | | Descriptor: | Latarcin-1 | | Authors: | Dubovskii, P.V, Volynsky, P.E, Polyansky, A.A, Chupin, V.V, Efremov, R.G, Arseniev, A.S. | | Deposit date: | 2007-03-30 | | Release date: | 2008-03-18 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure/hydrophobicity of latarcins specifies their mode of membrane activity.
Biochemistry, 47, 2008
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2WIG
 | | NONAGED FORM OF HUMAN BUTYRYLCHOLINESTERASE INHIBITED BY TABUN ANALOGUE TA4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Carletti, E, Aurbek, N, Gillon, E, Loiodice, M, Nicolet, Y, Fontecilla, J, Masson, P, Thiermann, H, Nachon, F, Worek, F. | | Deposit date: | 2009-05-11 | | Release date: | 2009-05-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-activity analysis of aging and reactivation of human butyrylcholinesterase inhibited by analogues of tabun.
Biochem. J., 421, 2009
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