1EWP
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![BU of 1ewp by Molmil](/molmil-images/mine/1ewp) | CRUZAIN BOUND TO MOR-LEU-HPQ | Descriptor: | CRUZAIN, N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide | Authors: | Gillmor, S.A. | Deposit date: | 2000-04-26 | Release date: | 2000-05-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Chapter 3: X-ray Structures of Complexes of Cruzain with Designed Covalent Inhibitors Enzyme-ligand Interactions, Inhibition and Specificity, 1998
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3P1F
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![BU of 3p1f by Molmil](/molmil-images/mine/3p1f) | Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2010-09-30 | Release date: | 2010-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Crystal structure of the bromodomain of human CREBBP in complex with a hydroquinazolin ligand To be Published
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5KX9
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![BU of 5kx9 by Molmil](/molmil-images/mine/5kx9) | Selective Small Molecule Inhibition of the FMN Riboswitch | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch. Rna Biol., 13, 2016
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2G2P
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![BU of 2g2p by Molmil](/molmil-images/mine/2g2p) | Crystal Structure of E.coli transthyretin-related protein with bound Zn and Br | Descriptor: | BROMIDE ION, SULFATE ION, Transthyretin-like protein, ... | Authors: | Lundberg, E, Backstrom, S, Sauer, U.H, Sauer-Eriksson, A.E. | Deposit date: | 2006-02-16 | Release date: | 2006-12-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The transthyretin-related protein: structural investigation of a novel protein family J.Struct.Biol., 155, 2006
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3QF9
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![BU of 3qf9 by Molmil](/molmil-images/mine/3qf9) | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand | Descriptor: | 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide, CHLORIDE ION, Proto-oncogene serine/threonine-protein kinase pim-1, ... | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Miduturu, C.V, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-01-21 | Release date: | 2011-03-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand To be Published
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2QBO
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![BU of 2qbo by Molmil](/molmil-images/mine/2qbo) | Crystal structure of the P450cam G248V mutant in the cyanide bound state | Descriptor: | CAMPHOR, CYANIDE ION, Cytochrome P450-cam, ... | Authors: | von Koenig, K, Makris, T.M, Sligar, S.D, Schlichting, I. | Deposit date: | 2007-06-18 | Release date: | 2007-12-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Alteration of P450 Distal Pocket Solvent Leads to Impaired Proton Delivery and Changes in Heme Geometry. Biochemistry, 46, 2007
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4LQ2
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![BU of 4lq2 by Molmil](/molmil-images/mine/4lq2) | Crystal structure of ligand binding domain of CysB, a LysR member from Salmonella typhimurium in complex with effector ligand, O-acetylserine | Descriptor: | HTH-type transcriptional regulator CysB, O-ACETYLSERINE | Authors: | Mittal, M, Singh, A.K, Kumaran, S. | Deposit date: | 2013-07-17 | Release date: | 2014-08-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.694 Å) | Cite: | Crystal structure of ligand binding domain of CysB, a LysR member from Salmonella typhimurium in complex with effector ligand, O-acetylserine TO BE PUBLISHED
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5DPE
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![BU of 5dpe by Molmil](/molmil-images/mine/5dpe) | Thermolysin in complex with inhibitor. | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | Deposit date: | 2015-09-12 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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7F53
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![BU of 7f53 by Molmil](/molmil-images/mine/7f53) | Cryo-EM structure of a-MSH-MC4R-Gs_Nb35 complex | Descriptor: | CALCIUM ION, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Zhang, H, Chen, L, Mao, C, Shen, Q, Yang, D, Shen, D, Qin, J. | Deposit date: | 2021-06-21 | Release date: | 2021-11-03 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural insights into ligand recognition and activation of the melanocortin-4 receptor. Cell Res., 31, 2021
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1Y6L
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![BU of 1y6l by Molmil](/molmil-images/mine/1y6l) | Human ubiquitin conjugating enzyme E2E2 | Descriptor: | Ubiquitin-conjugating enzyme E2E2 | Authors: | Walker, J.R, Avvakumov, G.V, Newman, E.M, Mackenzie, F, Kozieradzki, I, Bochkarev, A, Sundstrom, M, Arrowsmith, C, Edwards, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2004-12-06 | Release date: | 2005-01-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen. Mol Cell Proteomics, 11, 2012
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2O5E
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![BU of 2o5e by Molmil](/molmil-images/mine/2o5e) | Structure of E. coli topoisomerase III in complex with an 8-base single stranded oligonucleotide. Frozen in glucose pH 7.0 | Descriptor: | 5'-D(*CP*GP*CP*AP*AP*CP*TP*T)-3', CHLORIDE ION, DNA topoisomerase 3, ... | Authors: | Changela, A, DiGate, R.J, Mondragon, A. | Deposit date: | 2006-12-05 | Release date: | 2007-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Studies of E. coli Topoisomerase III-DNA Complexes Reveal a Novel Type IA Topoisomerase-DNA Conformational Intermediate. J.Mol.Biol., 368, 2007
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2DJY
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![BU of 2djy by Molmil](/molmil-images/mine/2djy) | Solution structure of Smurf2 WW3 domain-Smad7 PY peptide complex | Descriptor: | Mothers against decapentaplegic homolog 7, Smad ubiquitination regulatory factor 2 | Authors: | Chong, P.A, Lin, H, Wrana, J.L, Forman-Kay, J.D. | Deposit date: | 2006-04-06 | Release date: | 2006-05-02 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | An Expanded WW Domain Recognition Motif Revealed by the Interaction between Smad7 and the E3 Ubiquitin Ligase Smurf2. J.Biol.Chem., 281, 2006
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2O54
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![BU of 2o54 by Molmil](/molmil-images/mine/2o54) | Structure of E. coli topoisomerase III in complex with an 8-base single stranded oligonucleotide. Frozen in glycerol at pH 7.0 | Descriptor: | 5'-D(*CP*GP*CP*AP*AP*CP*TP*T)-3', ACETIC ACID, CHLORIDE ION, ... | Authors: | Changela, A, Digate, R.J, Mondragon, A. | Deposit date: | 2006-12-05 | Release date: | 2007-04-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Studies of E. coli Topoisomerase III-DNA Complexes Reveal a Novel Type IA Topoisomerase-DNA Conformational Intermediate. J.Mol.Biol., 368, 2007
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4CPB
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![BU of 4cpb by Molmil](/molmil-images/mine/4cpb) | CRYSTAL STRUCTURE OF LECA IN COMPLEX WITH A DIVALENT GALACTOSIDE AT 1. 57 ANGSTROM IN MAGNESIUM | Descriptor: | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Topin, J, Varrot, A, Imberty, A, Wissinger, N. | Deposit date: | 2014-02-04 | Release date: | 2014-10-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | A Leca Ligand Identified from a Galactoside-Conjugate Array Inhibits Host Cell Invasion by Pseudomonas Aeruginosa. Angew.Chem.Int.Ed.Engl., 53, 2014
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1FF2
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![BU of 1ff2 by Molmil](/molmil-images/mine/1ff2) | |
1FQD
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![BU of 1fqd by Molmil](/molmil-images/mine/1fqd) | CRYSTAL STRUCTURE OF MALTOTETRAITOL BOUND TO CLOSED-FORM MALTODEXTRIN BINDING PROTEIN | Descriptor: | MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-D-glucose | Authors: | Duan, X, Hall, J.A, Nikaido, H, Quiocho, F.A. | Deposit date: | 2000-09-04 | Release date: | 2001-03-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of the maltodextrin/maltose-binding protein complexed with reduced oligosaccharides: flexibility of tertiary structure and ligand binding. J.Mol.Biol., 306, 2001
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2HEZ
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![BU of 2hez by Molmil](/molmil-images/mine/2hez) | Bifidobacterium longum bile salt hydrolase | Descriptor: | Bile salt hydrolase, SULFATE ION | Authors: | Suresh, C.G, Kumar, R.S, Brannigan, J.A. | Deposit date: | 2006-06-22 | Release date: | 2006-09-19 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and Functional Analysis of a Conjugated Bile Salt Hydrolase from Bifidobacterium longum Reveals an Evolutionary Relationship with Penicillin V Acylase. J.Biol.Chem., 281, 2006
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1OSZ
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![BU of 1osz by Molmil](/molmil-images/mine/1osz) | MHC CLASS I H-2KB HEAVY CHAIN COMPLEXED WITH BETA-2 MICROGLOBULIN AND AN (L4V) MUTANT OF THE VESICULAR STOMATITIS VIRUS NUCLEOPROTEIN | Descriptor: | BETA-2 MICROGLOBULIN, MHC CLASS I H-2KB HEAVY CHAIN, VESICULAR STOMATITIS VIRUS NUCLEOPROTEIN | Authors: | Ghendler, Y, Teng, M.-K, Liu, J.-H, Witte, T, Liu, J, Kim, K.S, Kern, P, Chang, H.-C, Wang, J.-H, Reinherz, E.L. | Deposit date: | 1998-06-18 | Release date: | 1999-01-13 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Differential thymic selection outcomes stimulated by focal structural alteration in peptide/major histocompatibility complex ligands. Proc.Natl.Acad.Sci.USA, 95, 1998
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1FQB
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![BU of 1fqb by Molmil](/molmil-images/mine/1fqb) | STRUCTURE OF MALTOTRIOTOL BOUND TO OPEN-FORM MALTODEXTRIN BINDING PROTEIN IN P2(1)CRYSTAL FORM | Descriptor: | MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-sorbitol | Authors: | Duan, X, Hall, J.A, Nikaido, H, Quiocho, F.A. | Deposit date: | 2000-09-04 | Release date: | 2001-03-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of the maltodextrin/maltose-binding protein complexed with reduced oligosaccharides: flexibility of tertiary structure and ligand binding. J.Mol.Biol., 306, 2001
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3SVG
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![BU of 3svg by Molmil](/molmil-images/mine/3svg) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-12 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand TO BE PUBLISHED
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3FDC
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![BU of 3fdc by Molmil](/molmil-images/mine/3fdc) | Crystal Structure of Avidin | Descriptor: | Avidin, iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide | Authors: | Barker, K.D, Sazinsky, M.H, Eckermann, A.L, Abajian, C, Hartings, M.R, Rosenzweig, A.C, Meade, T.J. | Deposit date: | 2008-11-25 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Protein Binding and the Electronic Properties of Iron(II) Complexes: An Electrochemical and Optical Investigation of Outer Sphere Effects. Bioconjug.Chem., 20, 2009
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3OBT
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![BU of 3obt by Molmil](/molmil-images/mine/3obt) | |
1FQA
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![BU of 1fqa by Molmil](/molmil-images/mine/1fqa) | STRUCTURE OF MALTOTETRAITOL BOUND TO OPEN-FORM MALTODEXTRIN BINDING PROTEIN IN P2(1)CRYSTAL FORM | Descriptor: | MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-sorbitol | Authors: | Duan, X, Hall, J.A, Nikaido, H, Quiocho, F.A. | Deposit date: | 2000-09-04 | Release date: | 2001-03-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of the maltodextrin/maltose-binding protein complexed with reduced oligosaccharides: flexibility of tertiary structure and ligand binding. J.Mol.Biol., 306, 2001
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3SVH
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![BU of 3svh by Molmil](/molmil-images/mine/3svh) | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-12 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand To be Published
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3SVF
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![BU of 3svf by Molmil](/molmil-images/mine/3svf) | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand | Descriptor: | (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-12 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.975 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand TO BE PUBLISHED
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