4LBV
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![BU of 4lbv by Molmil](/molmil-images/mine/4lbv) | Identifying ligand binding hot spots in proteins using brominated fragments | Descriptor: | AMMONIUM ION, CHLORIDE ION, Elongation factor Tu-A, ... | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | Deposit date: | 2013-06-21 | Release date: | 2013-09-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments. Acta Crystallogr.,Sect.F, 69, 2013
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7UUK
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![BU of 7uuk by Molmil](/molmil-images/mine/7uuk) | Crystal structure of aminoglycoside resistance enzyme ApmA, complex with tobramycin | Descriptor: | Aminocyclitol acetyltransferase ApmA, CHLORIDE ION, TOBRAMYCIN | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Bordeleau, E, Wright, G.D, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID) | Deposit date: | 2022-04-28 | Release date: | 2023-04-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Mechanistic plasticity in ApmA enables aminoglycoside promiscuity for resistance. Nat.Chem.Biol., 20, 2024
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5QHK
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![BU of 5qhk by Molmil](/molmil-images/mine/5qhk) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000010a | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... | Authors: | Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. | Deposit date: | 2018-05-18 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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2N5F
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![BU of 2n5f by Molmil](/molmil-images/mine/2n5f) | |
7UR6
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![BU of 7ur6 by Molmil](/molmil-images/mine/7ur6) | |
1YNW
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![BU of 1ynw by Molmil](/molmil-images/mine/1ynw) | |
2C9O
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![BU of 2c9o by Molmil](/molmil-images/mine/2c9o) | 3D Structure of the human RuvB-like helicase RuvBL1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, RUVB-LIKE 1 | Authors: | Matias, P.M, Gorynia, S, Donner, P, Carrondo, M.A. | Deposit date: | 2005-12-14 | Release date: | 2006-10-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the human AAA+ protein RuvBL1. J. Biol. Chem., 281, 2006
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1HIH
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5QJ7
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![BU of 5qj7 by Molmil](/molmil-images/mine/5qj7) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z32327641 | Descriptor: | 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | Deposit date: | 2018-10-31 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QJL
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![BU of 5qjl by Molmil](/molmil-images/mine/5qjl) | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z56983806 | Descriptor: | 1,2-ETHANEDIOL, 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase, ... | Authors: | Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. | Deposit date: | 2018-10-31 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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1R3T
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![BU of 1r3t by Molmil](/molmil-images/mine/1r3t) | Uroporphyrinogen Decarboxylase single mutant D86G in complex with coproporphyrinogen-III | Descriptor: | COPROPORPHYRINOGEN III, Uroporphyrinogen Decarboxylase | Authors: | Phillips, J.D, Whitby, F.G, Kushner, J.P, Hill, C.P. | Deposit date: | 2003-10-03 | Release date: | 2003-12-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis for tetrapyrrole coordination by uroporphyrinogen decarboxylase Embo J., 22, 2003
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1HLF
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![BU of 1hlf by Molmil](/molmil-images/mine/1hlf) | BINDING OF GLUCOPYRANOSYLIDENE-SPIRO-THIOHYDANTOIN TO GLYCOGEN PHOSPHORYLASE B: KINETIC AND CRYSTALLOGRAPHIC STUD | Descriptor: | (5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-thioxo-6-oxa-1,3-diazaspiro[4.5]decan-4-one, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Oikonomakos, N.G, Skamnaki, V.T, Docsa, T, Toth, B, Gergely, P, Osz, E, Szilagyi, L, Somsak, L. | Deposit date: | 2000-12-01 | Release date: | 2000-12-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Kinetic and crystallographic studies of glucopyranosylidene spirothiohydantoin
binding to glycogen phosphorylase B BIOORG.MED.CHEM., 10, 2002
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2YNF
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![BU of 2ynf by Molmil](/molmil-images/mine/2ynf) | HIV-1 Reverse Transcriptase Y188L mutant in complex with inhibitor GSK560 | Descriptor: | 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, MAGNESIUM ION, ... | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | Deposit date: | 2012-10-14 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. J.Med.Chem., 55, 2012
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4IQ9
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![BU of 4iq9 by Molmil](/molmil-images/mine/4iq9) | Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | Descriptor: | (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione, Cytochrome P450 121, GLYCEROL, ... | Authors: | Fonvielle, M, Ledu, M.H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | Deposit date: | 2013-01-11 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES. J.Biol.Chem., 288, 2013
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2YNI
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![BU of 2yni by Molmil](/molmil-images/mine/2yni) | HIV-1 Reverse Transcriptase in complex with inhibitor GSK952 | Descriptor: | 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide, D(-)-TARTARIC ACID, MAGNESIUM ION, ... | Authors: | Chong, P, Sebahar, P, Youngman, M, Garrido, D, Zhang, H, Stewart, E.L, Nolte, R.T, Wang, L, Ferris, R.G, Edelstein, M, Weaver, K, Mathis, A, Peat, A. | Deposit date: | 2012-10-15 | Release date: | 2013-01-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. J.Med.Chem., 55, 2012
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1NQG
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![BU of 1nqg by Molmil](/molmil-images/mine/1nqg) | OUTER MEMBRANE COBALAMIN TRANSPORTER (BTUB) FROM E. COLI, WITH BOUND CALCIUM | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, CALCIUM ION, vitamin b12 receptor | Authors: | Chimento, D.P, Mohanty, A.K, Kadner, R.J, Wiener, M.C. | Deposit date: | 2003-01-21 | Release date: | 2003-04-29 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | Substrate-induced transmembrane signaling in the cobalamin transporter BtuB Nat.Struct.Biol., 10, 2003
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3K1Q
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![BU of 3k1q by Molmil](/molmil-images/mine/3k1q) | Backbone model of an aquareovirus virion by cryo-electron microscopy and bioinformatics | Descriptor: | Core protein VP6, Outer capsid VP5, Outer capsid VP7, ... | Authors: | Cheng, L.P, Zhu, J, Hiu, W.H, Zhang, X.K, Honig, B, Fang, Q, Zhou, Z.H. | Deposit date: | 2009-09-28 | Release date: | 2010-03-23 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Backbone Model of an Aquareovirus Virion by Cryo-Electron Microscopy and Bioinformatics J.Mol.Biol., 397, 2010
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1OCX
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![BU of 1ocx by Molmil](/molmil-images/mine/1ocx) | E. coli maltose-O-acetyltransferase | Descriptor: | MALTOSE O-ACETYLTRANSFERASE, TRIMETHYL LEAD ION | Authors: | Lo Leggio, L, Dal Degan, F, Poulsen, P, Larsen, S. | Deposit date: | 2003-02-11 | Release date: | 2003-06-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The Structure and Specificity of Escherichia Coli Maltose Acetyltransferase Give New Insight Into the Laca Family of Acyltransferases. Biochemistry, 42, 2003
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3PK1
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![BU of 3pk1 by Molmil](/molmil-images/mine/3pk1) | Crystal structure of Mcl-1 in complex with the BaxBH3 domain | Descriptor: | Apoptosis regulator BAX, CADMIUM ION, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Czabotar, P.E, Colman, P.M. | Deposit date: | 2010-11-11 | Release date: | 2010-12-29 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.486 Å) | Cite: | Mutation to Bax beyond the BH3 domain disrupts interactions with pro-survival proteins and promotes apoptosis J.Biol.Chem., 286, 2011
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7BZD
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![BU of 7bzd by Molmil](/molmil-images/mine/7bzd) | Structure of Bacillus subtilis HxlR, wild type | Descriptor: | HTH-type transcriptional activator HxlR | Authors: | Zhu, R, Chen, P.R. | Deposit date: | 2020-04-27 | Release date: | 2021-02-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.612 Å) | Cite: | Genetically encoded formaldehyde sensors inspired by a protein intra-helical crosslinking reaction. Nat Commun, 12, 2021
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4LB3
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![BU of 4lb3 by Molmil](/molmil-images/mine/4lb3) | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | Deposit date: | 2013-06-20 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.8 Å) | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning. Acs Chem.Biol., 8, 2013
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4LC0
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![BU of 4lc0 by Molmil](/molmil-images/mine/4lc0) | Identifying ligand binding hot spots in proteins using brominated fragments | Descriptor: | AMMONIUM ION, Elongation factor Tu-A, MAGNESIUM ION, ... | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | Deposit date: | 2013-06-21 | Release date: | 2013-09-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.221 Å) | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments. Acta Crystallogr.,Sect.F, 69, 2013
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4IQB
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![BU of 4iqb by Molmil](/molmil-images/mine/4iqb) | High Resolution Crystal Structure of C.elegans Thymidylate Synthase | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Wilk, P, Dowiercial, A, Banaszak, K, Jarmula, A, Rypniewski, W, Rode, W. | Deposit date: | 2013-01-11 | Release date: | 2014-01-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS. J. Mol. Graph. Model., 77, 2017
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7W6O
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![BU of 7w6o by Molmil](/molmil-images/mine/7w6o) | Crystal structure of a PSH1 in complex with J1K | Descriptor: | 4-(2-hydroxyethylcarbamoyl)benzoic acid, PSH1 | Authors: | Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D. | Deposit date: | 2021-12-02 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase. Acs Catalysis, 12, 2022
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7W6Q
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![BU of 7w6q by Molmil](/molmil-images/mine/7w6q) | Crystal structure of a PSH1 in complex with ligand J1K | Descriptor: | 4-(2-hydroxyethylcarbamoyl)benzoic acid, PSH1 | Authors: | Gao, J, Lara, P, Li, Z.S, Han, X, Wei, R, Liu, W.D. | Deposit date: | 2021-12-02 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase. Acs Catalysis, 12, 2022
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