2QIM
 
 | | Crystal Structure of Pathogenesis-related Protein LlPR-10.2B from yellow lupine in complex with Cytokinin | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, CALCIUM ION, GLYCEROL, ... | | Authors: | Fernandes, H.C, Pasternak, O, Bujacz, G, Bujacz, A, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2007-07-05 | | Release date: | 2008-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Lupinus luteus pathogenesis-related protein as a reservoir for cytokinin.
J.Mol.Biol., 378, 2008
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2QU9
 | | Crystal structure of the complex of group II phospholipase A2 with Eugenol | | Descriptor: | 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol, Phospholipase A2 VRV-PL-VIIIa, SULFATE ION | | Authors: | Kumar, S, Vikram, G, Singh, N, Sinha, M, Sharma, S, Kaur, P, Srinivasan, A, Singh, T.P. | | Deposit date: | 2007-08-04 | | Release date: | 2007-08-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal structure of the complex of group II phospholipase A2 with Eugenol
To be Published
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2QV4
 | | Human pancreatic alpha-amylase complexed with nitrite and acarbose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose, CALCIUM ION, ... | | Authors: | Williams, L.K, Maurus, R, Brayer, G.D. | | Deposit date: | 2007-08-07 | | Release date: | 2008-03-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Alternative catalytic anions differentially modulate human alpha-amylase activity and specificity
Biochemistry, 47, 2008
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2E74
 | | Crystal Structure of the Cytochrome b6f Complex from M.laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, Apocytochrome f, ... | | Authors: | Cramer, W.A, Yamashita, E, Zhang, H. | | Deposit date: | 2007-01-05 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the Cytochrome b(6)f Complex: Quinone Analogue Inhibitors as Ligands of Heme c(n)
J.Mol.Biol., 370, 2007
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2Q7Y
 | | Structure of the endogenous iNKT cell ligand iGb3 bound to mCD1d | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | | Authors: | Zajonc, D.M, Wilson, I.A, Teyton, L. | | Deposit date: | 2007-06-07 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structures of Mouse CD1d-iGb3 Complex and its Cognate Valpha14 T Cell Receptor Suggest a Model for Dual Recognition of Foreign and Self Glycolipids.
J.Mol.Biol., 377, 2008
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2Q9M
 | | 4-Substituted Trinems as Broad Spectrum-Lactamase Inhibitors: Structure-based Design, Synthesis and Biological Activity | | Descriptor: | (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID, Beta-lactamase | | Authors: | Plantan, I, Selic, L, Mesar, T, Stefanic Anderluh, P, Oblak, M, Prezelj, A, Hesse, L, Andrejasic, M, Vilar, M, Turk, D, Kocijan, A, Prevec, T, Vilfan, G, Kocjan, D, Copar, A, Urleb, U, Solmajer, T. | | Deposit date: | 2007-06-13 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 4-Substituted Trinems as Broad Spectrum beta-Lactamase Inhibitors: Structure-Based Design, Synthesis, and Biological Activity
J.Med.Chem., 50, 2007
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2F3E
 | | Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
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2G44
 | | Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide | | Descriptor: | 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. | | Deposit date: | 2006-02-21 | | Release date: | 2007-01-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and characterization of novel estrogen
receptor agonist ligands and development of biochips for
nuclear receptor drug discovery
Thesis, 2006
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2E76
 | | Crystal Structure of the Cytochrome b6f Complex with tridecyl-stigmatellin (TDS) from M.laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE, ... | | Authors: | Cramer, W.A, Yamashita, E, Zhang, H. | | Deposit date: | 2007-01-05 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Structure of the Cytochrome b(6)f Complex: Quinone Analogue Inhibitors as Ligands of Heme c(n)
J.Mol.Biol., 370, 2007
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2E3N
 | | Crystal structure of CERT START domain in complex with C6-ceramide (P212121) | | Descriptor: | Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE | | Authors: | Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. | | Deposit date: | 2006-11-28 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2E3R
 | | Crystal structure of CERT START domain in complex with C18-ceramide (P1) | | Descriptor: | Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE | | Authors: | Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. | | Deposit date: | 2006-11-28 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2E3O
 | | Crystal structure of CERT START domain in complex with C16-ceramide (P212121) | | Descriptor: | DIMETHYL SULFOXIDE, Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE | | Authors: | Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. | | Deposit date: | 2006-11-28 | | Release date: | 2007-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide.
Proc.Natl.Acad.Sci.Usa, 105, 2008
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2E75
 | | Crystal Structure of the Cytochrome b6f Complex with 2-nonyl-4-hydroxyquinoline N-oxide (NQNO) from M.laminosus | | Descriptor: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE, ... | | Authors: | Cramer, W.A, Yamashita, E, Zhang, H. | | Deposit date: | 2007-01-05 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Structure of the Cytochrome b(6)f Complex: Quinone Analogue Inhibitors as Ligands of Heme c(n)
J.Mol.Biol., 370, 2007
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2EXM
 | | Human CDK2 in complex with isopentenyladenine | | Descriptor: | Cell division protein kinase 2, N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE | | Authors: | Schulze-Gahmen, U. | | Deposit date: | 2005-11-08 | | Release date: | 2005-12-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine.
Proteins, 22, 1995
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2FLH
 | | Crystal structure of cytokinin-specific binding protein from mung bean in complex with cytokinin | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, SODIUM ION, cytokinin-specific binding protein | | Authors: | Pasternak, O, Bujacz, G.D, Sikorski, M.M, Jaskolski, M. | | Deposit date: | 2006-01-06 | | Release date: | 2006-11-21 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of Vigna radiata Cytokinin-Specific Binding Protein in Complex with Zeatin.
Plant Cell, 18, 2006
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2EW5
 | | Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor | | Descriptor: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase | | Authors: | Cai, J. | | Deposit date: | 2005-11-02 | | Release date: | 2006-10-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation
Protein Sci., 15, 2006
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2ZMI
 | | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | | Descriptor: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | | Deposit date: | 2008-04-19 | | Release date: | 2008-09-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism
J.Med.Chem., 51, 2008
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2WTX
 | | Insight into the mechanism of enzymatic glycosyltransfer with retention through the synthesis and analysis of bisubstrate glycomimetics of trehalose-6-phosphate synthase | | Descriptor: | 1,2-ETHANEDIOL, ALPHA, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE [UDP-FORMING], ... | | Authors: | Errey, J.C, Lee, S.S, Gibson, R.P, Martinez-Fleites, C, Barry, C.S, Jung, P.M.J, OSullivan, A, Davis, B.G, Davies, G.J. | | Deposit date: | 2009-09-25 | | Release date: | 2010-02-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanistic Insight Into Enzymatic Glycosyl Transfer with Retention of Configuration Through Analysis of Glycomimetic Inhibitors.
Angew.Chem.Int.Ed.Engl., 49, 2010
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8AUT
 | | WelO5* L221A bound to Zn(II), Cl, 2-oxoglutarate, and 12-epi-hapalindole C | | Descriptor: | 2-OXOGLUTARIC ACID, 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole, CHLORIDE ION, ... | | Authors: | Buller, R, Hueppi, S, Voss, M, Schaub, D. | | Deposit date: | 2022-08-25 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.685 Å) | | Cite: | Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5*
Chemcatchem, 2022
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2ZYP
 | | X-ray structure of hen egg-white lysozyme with poly(allyl amine) | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Ito, L, Tomita, S, Yamaguchi, H, Shiraki, K. | | Deposit date: | 2009-01-27 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | X-ray structure of hen egg-white lysozyme with poly(allyl amine)
to be published
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2ZXC
 | | Ceramidase complexed with C2 | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Okano, H, Inoue, T, Okino, N, Kakuta, Y, Matsumura, H, Ito, M. | | Deposit date: | 2008-12-22 | | Release date: | 2009-02-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanistic insights into the hydrolysis and synthesis of ceramide by neutral ceramidase.
J.Biol.Chem., 284, 2009
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2XD9
 | | STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-Trihydroxy-2-((E)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid | | Descriptor: | (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID, 3-DEHYDROQUINATE DEHYDRATASE | | Authors: | Paz, S, Tizon, L, Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, van Raaij, M.J, Lamb, H, Hawkins, A.R, Lapthorn, A.J, Castedo, L, Gonzalez-Bello, C. | | Deposit date: | 2010-04-30 | | Release date: | 2010-11-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Tetrahydrobenzothiophene derivatives: conformationally restricted inhibitors of type II dehydroquinase.
ChemMedChem, 6, 2011
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2XFQ
 | | Rasagiline-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline | | Descriptor: | (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine, 2-(2-BENZOFURANYL)-2-IMIDAZOLINE, Amine oxidase [flavin-containing] B, ... | | Authors: | Bonivento, D, Milczek, E.M, McDonald, G.R, Binda, C, Holt, A, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2010-05-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potentiation of ligand binding through cooperative effects in monoamine oxidase B.
J. Biol. Chem., 285, 2010
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | Deposit date: | 2009-05-26 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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2Y77
 | | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate | | Descriptor: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2011-01-28 | | Release date: | 2011-08-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors.
J. Med. Chem., 54, 2011
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