2QJM
| Crystal structure of the K271E mutant of Mannonate dehydratase from Novosphingobium aromaticivorans complexed with Mg and D-mannonate | Descriptor: | D-MANNONIC ACID, MAGNESIUM ION, Mandelate racemase/muconate lactonizing enzyme | Authors: | Fedorov, A.A, Fedorov, E.V, Rakus, J.F, Vick, J.E, Gerlt, J.A, Almo, S.C. | Deposit date: | 2007-07-08 | Release date: | 2007-10-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Evolution of enzymatic activities in the enolase superfamily: D-Mannonate dehydratase from Novosphingobium aromaticivorans. Biochemistry, 46, 2007
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3GW9
| Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R. | Deposit date: | 2009-03-31 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections. J.Biol.Chem., 285, 2010
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1ZPI
| Crystal structure analysis of the minor groove binding quinolinium quaternary salt SN 8224 complexed with CGCGAATTCGCG | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM, MAGNESIUM ION | Authors: | Adams, A, Leong, C, Denny, W.A, Guss, J.M. | Deposit date: | 2005-05-16 | Release date: | 2005-10-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structures of two minor-groove-binding quinolinium quaternary salts complexed with d(CGCGAATTCGCG)(2) at 1.6 and 1.8 Angstrom resolution. Acta Crystallogr.,Sect.D, 61, 2005
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6Q2C
| Domain-swapped dimer of Acanthamoeba castellanii CYP51 | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2019-08-07 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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1FG3
| CRYSTAL STRUCTURE OF L-HISTIDINOL PHOSPHATE AMINOTRANSFERASE COMPLEXED WITH L-HISTIDINOL | Descriptor: | HISTIDINOL PHOSPHATE AMINOTRANSFERASE, PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER, PYRIDOXAL-5'-PHOSPHATE | Authors: | Sivaraman, J, Cygler, M. | Deposit date: | 2000-07-27 | Release date: | 2001-08-22 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of histidinol phosphate aminotransferase (HisC) from Escherichia coli, and its covalent complex with pyridoxal-5'-phosphate and l-histidinol phosphate. J.Mol.Biol., 311, 2001
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5DG1
| Sugar binding protein - human galectin-2 | Descriptor: | Galectin-2, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Su, J.Y, Si, Y.L. | Deposit date: | 2015-08-27 | Release date: | 2016-09-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Human galectin-2 interacts with carbohydrates and peptides non-classically: new insight from X-ray crystallography and hemagglutination. Acta Biochim.Biophys.Sin., 2016
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6LYA
| PylRS C-terminus domain mutant bound with 1-Methyl-L-tryptophan and AMPNP | Descriptor: | 1,2-ETHANEDIOL, 1-Methyl-L-tryptophan, MAGNESIUM ION, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2020-02-13 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.590702 Å) | Cite: | Probing the Active Site of Deubiquitinase USP30 with Noncanonical Tryptophan Analogues. Biochemistry, 59, 2020
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5HKX
| Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CBL, SODIUM ION, ... | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | Deposit date: | 2016-01-14 | Release date: | 2017-01-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution To be published
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2F42
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5HL0
| Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution | Descriptor: | E3 ubiquitin-protein ligase CBL, SODIUM ION, Sprouty 2 (SPRY2) | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Zhang, N, Cooper, A, Gao, P, Perez, R.P. | Deposit date: | 2016-01-14 | Release date: | 2017-01-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution To Be Published
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5KZA
| Crystal structure of the Rous sarcoma virus matrix protein (aa 2-102). Space group I41 | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, virus matrix protein | Authors: | Kingston, R.L, Chan, J, Vogt, V.M. | Deposit date: | 2016-07-24 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Cholesterol Promotes Protein Binding by Affecting Membrane Electrostatics and Solvation Properties. Biophys. J., 113, 2017
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1CK0
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1CP6
| 1-BUTANEBORONIC ACID BINDING TO AEROMONAS PROTEOLYTICA AMINOPEPTIDASE | Descriptor: | 1-BUTANE BORONIC ACID, PROTEIN (AMINOPEPTIDASE), ZINC ION | Authors: | Depaola, C.C, Bennett, B, Holz, R.C, Ringe, D, Petsko, G.A. | Deposit date: | 1999-06-08 | Release date: | 1999-06-17 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 1-Butaneboronic acid binding to Aeromonas proteolytica aminopeptidase: a case of arrested development. Biochemistry, 38, 1999
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5Q0G
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5LAW
| Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 14 | Descriptor: | 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Kessler, D, Gollner, A. | Deposit date: | 2016-06-15 | Release date: | 2016-11-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction. J. Med. Chem., 59, 2016
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5LAZ
| Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND BI-0252 | Descriptor: | 4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION, ... | Authors: | Kessler, D, Gollner, A. | Deposit date: | 2016-06-15 | Release date: | 2016-11-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Discovery of Novel Spiro[3H-indole-3,2'-pyrrolidin]-2(1H)-one Compounds as Chemically Stable and Orally Active Inhibitors of the MDM2-p53 Interaction. J. Med. Chem., 59, 2016
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4U72
| Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase (A260G mutant) | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-PHENYL-1H-IMIDAZOLE, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Sugimoto, H, Horitani, M, Kometani, E, Shiro, Y. | Deposit date: | 2014-07-30 | Release date: | 2015-09-02 | Last modified: | 2020-01-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformation and Mobility of Active Site Loop is Critical for Substrate Binding and Inhibition in Human Indoleamine 2,3-Dioxygenase to be published
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3QHT
| Crystal Structure of the Monobody ySMB-1 bound to yeast SUMO | Descriptor: | GLYCEROL, Monobody ySMB-1, Ubiquitin-like protein SMT3 | Authors: | Koide, S, Gilbreth, R.N. | Deposit date: | 2011-01-26 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Isoform-specific monobody inhibitors of small ubiquitin-related modifiers engineered using structure-guided library design. Proc.Natl.Acad.Sci.USA, 108, 2011
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5DRR
| Crystal structure of the Pseudomonas aeruginosa LpxC/LPC-058 complex | Descriptor: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | Deposit date: | 2015-09-16 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Drug design from the cryptic inhibitor envelope. Nat Commun, 7, 2016
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6LYB
| PylRS C-terminus domain mutant in complex with 3-Benzothienyl-D-alanine and AMPNP | Descriptor: | (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Weng, J.H, Tsai, M.D, Wang, Y.S. | Deposit date: | 2020-02-13 | Release date: | 2020-07-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.90366471 Å) | Cite: | Probing the Active Site of Deubiquitinase USP30 with Noncanonical Tryptophan Analogues. Biochemistry, 59, 2020
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1V7Z
| creatininase-product complex | Descriptor: | MANGANESE (II) ION, N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE, SULFATE ION, ... | Authors: | Yoshimoto, T, Tanaka, N, Kanada, N, Inoue, T, Nakajima, Y, Haratake, M, Nakamura, K.T, Xu, Y, Ito, K. | Deposit date: | 2003-12-26 | Release date: | 2004-01-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of creatininase reveal the substrate binding site and provide an insight into the catalytic mechanism J.Mol.Biol., 337, 2004
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1HNY
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5T67
| x-ray structure of the KijD1 C3-methyltransferase from Actinomadura kijaniata in complex with SAH and dTDP-sugar product | Descriptor: | (2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T. | Deposit date: | 2016-09-01 | Release date: | 2016-09-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural studies on KijD1, a sugar C-3'-methyltransferase. Protein Sci., 25, 2016
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3C1Q
| The three-dimensional structure of the cytoplasmic domains of EpsF from the Type 2 Secretion System of Vibrio cholerae | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Abendroth, J, Mitchell, D.D, Korotkov, K.V, Kreeger, A, Hol, W.G.J. | Deposit date: | 2008-01-24 | Release date: | 2009-02-03 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The three-dimensional structure of the cytoplasmic domains of EpsF from the type 2 secretion system of Vibrio cholerae J.Struct.Biol., 166, 2009
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6FO8
| Vitamin D nuclear receptor complex 4 | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2018-02-06 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists. J. Med. Chem., 61, 2018
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