4DYE
 
 | | Crystal structure of an enolase (putative sugar isomerase, target efi-502095) from streptomyces coelicolor, no mg, ordered loop | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, isomerase | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2012-02-28 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of an enolase (putative sugar isomerase, target efi-502095) from streptomyces coelicolor, no mg, ordered loop
to be published
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4E17
 | | Alpha-E-catenin is an autoinhibited molecule that co-activates vinculin | | Descriptor: | Catenin alpha-1, Vinculin | | Authors: | Choi, H.-J, Pokutta, S, Cadwell, G.W, Bankston, L.A, Liddington, R.C, Weis, W.I. | | Deposit date: | 2012-03-05 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Conformational plasticity of alpha-catenin revealed by binding interactions with vinculin
To be Published
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4E1L
 | | Crystal structure of Acetoacetyl-CoA thiolase (thlA2) from Clostridium difficile | | Descriptor: | Acetoacetyl-CoA thiolase 2, IODIDE ION | | Authors: | Anderson, S.M, Wawrzak, Z, Kudritska, M, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-03-06 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: |
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2HYV
 | | Human Annexin A2 with heparin hexasaccharide bound | | Descriptor: | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, Annexin A2, CALCIUM ION | | Authors: | Shao, C, Head, J.F, Seaton, B.A. | | Deposit date: | 2006-08-07 | | Release date: | 2006-09-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystallographic analysis of calcium-dependent heparin binding to annexin A2.
J.Biol.Chem., 281, 2006
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4E3I
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4E3W
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4DWG
 | | Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-heptylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Farnesyl pyrophosphate synthase, ... | | Authors: | Aripirala, S, Amzel, L.M, Gabelli, S.B. | | Deposit date: | 2012-02-24 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase.
J.Med.Chem., 55, 2012
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2RKU
 | | Structure of PLK1 in complex with BI2536 | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, D(-)-TARTARIC ACID, L(+)-TARTARIC ACID, ... | | Authors: | Ding, Y.-H, Kothe, M, Kohls, D, Low, S. | | Deposit date: | 2007-10-17 | | Release date: | 2008-02-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Selectivity-determining residues in Plk1.
Chem.Biol.Drug Des., 70, 2007
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2RL5
 | | Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor | | Descriptor: | N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Zhao, H. | | Deposit date: | 2007-10-18 | | Release date: | 2008-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis.
J.Med.Chem., 51, 2008
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3PE8
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3PDQ
 | | Crystal structure of JMJD2A complexed with bipyridyl inhibitor | | Descriptor: | 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid, CHLORIDE ION, Lysine-specific demethylase 4A, ... | | Authors: | King, O.N.F, Chang, K.-H, Rose, N.R, Clifton, I.J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2010-10-23 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Inhibition of histone demethylases by 4-carboxy-2,2'-bipyridyl compounds
Chemmedchem, 6, 2011
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4DYK
 | | Crystal structure of an adenosine deaminase from pseudomonas aeruginosa pao1 (target nysgrc-200449) with bound zn | | Descriptor: | AMIDOHYDROLASE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Wasserman, S.R, Morisco, L.L, Sojitra, S, Chamala, S, Kar, A, Lafleur, J, Villigas, G, Evans, B, Hammonds, J, Gizzi, A, Zencheck, W.D, Hillerich, B, Love, J, Seidel, R.D, Bonanno, J.B, Raushel, F.M, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2012-02-29 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of an adenosine deaminase from pseudomonas aeruginosa pao1 (target nysgrc-200449) with bound zn
to be published
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3PDO
 | | Crystal Structure of HLA-DR1 with CLIP102-120 | | Descriptor: | FORMIC ACID, GLYCEROL, HLA class II histocompatibility antigen gamma chain, ... | | Authors: | Gunther, S, Schlundt, A, Sticht, J, Roske, Y, Heinemann, U, Wiesmuller, K.-H, Jung, G, Falk, K, Rotzschke, O, Freund, C. | | Deposit date: | 2010-10-23 | | Release date: | 2010-12-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Bidirectional binding of invariant chain peptides to an MHC class II molecule.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4DZ9
 | | hCA II in complex with novel sulfonamide inhibitors Set D | | Descriptor: | 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2012-02-29 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.491 Å) | | Cite: | hCA II in complex with novel sulfonamide inhibitors Set D
To be Published
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3PEH
 | | Crystal Structure of the N-terminal domain of an HSP90 from Plasmodium Falciparum, PFL1070c in the presence of a thienopyrimidine derivative | | Descriptor: | 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, Endoplasmin homolog, SULFATE ION | | Authors: | Wernimont, A.K, Tempel, W, Hutchinson, A, Weadge, J, Cossar, D, MacKenzie, F, Vedadi, M, Senisterra, G, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Wyatt, P.G, Fairlamb, A.H, MacKenzie, C, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-26 | | Release date: | 2010-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of the N-terminal domain of an HSP90 from Plasmodium Falciparum, PFL1070c in the presence of a thienopyrimidine derivative
To be Published
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4E0M
 | | SVQIVYK segment from human Tau (305-311) displayed on 54-membered macrocycle scaffold (form I) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclic pseudo-peptide SVQIVYK(ORN)EF(HAO)(4BF)K(ORN), PHOSPHATE ION | | Authors: | Zhao, M, Liu, C, Michael, S.R, Eisenberg, D. | | Deposit date: | 2012-03-04 | | Release date: | 2013-02-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Out-of-register beta-sheets suggest a pathway
to toxic amyloid aggregates
Proc.Natl.Acad.Sci.USA, 109, 2012
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4E0D
 | | Binary complex of Bacillus DNA Polymerase I Large Fragment E658A and duplex DNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Wang, W, Beese, L.S. | | Deposit date: | 2012-03-02 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structural factors that determine selectivity of a high fidelity DNA polymerase for deoxy-, dideoxy-, and ribonucleotides.
J.Biol.Chem., 287, 2012
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2I5J
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor | | Descriptor: | (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE, MAGNESIUM ION, Reverse transcriptase/ribonuclease H P51 subunit, ... | | Authors: | Himmel, D.M, Sarafianos, S.G, Knight, J.L, Levy, R.M, Arnold, E. | | Deposit date: | 2006-08-24 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site.
Acs Chem.Biol., 1, 2006
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2RCX
 | | AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid | | Descriptor: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION | | Authors: | Morandi, F, Morandi, S, Prati, F, Shoichet, B.K. | | Deposit date: | 2007-09-20 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors
Bioorg.Med.Chem., 16, 2008
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2I6G
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2RDA
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2HZ4
 | | Abl kinase domain unligated and in complex with tetrahydrostaurosporine | | Descriptor: | 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | Deposit date: | 2006-08-08 | | Release date: | 2007-01-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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3PEU
 | | S. cerevisiae Dbp5 L327V C-terminal domain bound to Gle1 H337R and IP6 | | Descriptor: | ATP-dependent RNA helicase DBP5, GLYCEROL, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | | Deposit date: | 2010-10-27 | | Release date: | 2011-03-23 | | Last modified: | 2020-10-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export.
Nature, 472, 2011
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3PEW
 | | S. cerevisiae Dbp5 L327V bound to RNA and ADP BeF3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase DBP5, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Montpetit, B, Thomsen, N.D, Helmke, K.J, Seeliger, M.A, Berger, J.M, Weis, K. | | Deposit date: | 2010-10-27 | | Release date: | 2011-03-23 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | A conserved mechanism of DEAD-box ATPase activation by nucleoporins and InsP(6) in mRNA export.
Nature, 472, 2011
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2RGP
 | | Structure of EGFR in complex with hydrazone, a potent dual inhibitor | | Descriptor: | Epidermal growth factor receptor, N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-ylamino)methyl]pyrimidine-4,6-diamine, PHOSPHATE ION | | Authors: | Abad, M.C. | | Deposit date: | 2007-10-04 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 4-Amino-6-arylamino-pyrimidine-5-carbaldehyde hydrazones as potent ErbB-2/EGFR dual kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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