5EMZ
 
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5F15
 | | Crystal Structure of ArnT from Cupriavidus metallidurans bound to Undecaprenyl phosphate | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-4-deoxy-L-arabinose (L-Ara4N) transferase, CHLORIDE ION, ... | | Authors: | Petrou, V.I, Clarke, O.B, Tomasek, D, Banerjee, S, Rajashankar, K.R, Mancia, F, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2015-11-30 | | Release date: | 2016-02-17 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of aminoarabinose transferase ArnT suggest a molecular basis for lipid A glycosylation.
Science, 351, 2016
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5F24
 | | Crystal structure of dual specific IMPase/NADP phosphatase bound with D-inositol-1-phosphate | | Descriptor: | CALCIUM ION, CHLORIDE ION, D-MYO-INOSITOL-1-PHOSPHATE, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-12-01 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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4M24
 | | Crystal structure of the endo-1,4-glucanase, RBcel1, in complex with cellobiose | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endoglucanase, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Delsaute, M, Berlemont, R, Van elder, D, Galleni, M, Bauvois, C. | | Deposit date: | 2013-08-05 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.386 Å) | | Cite: | Characterisation of two GH family 5 cellulases required for bacterial cellulose production
To be Published
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5F5F
 | | X-ray structure of Roquin ROQ domain in complex with a Selex-derived hexa-loop RNA motif | | Descriptor: | RNA (5'-R(P*UP*GP*AP*CP*UP*GP*CP*GP*UP*UP*UP*UP*AP*GP*GP*AP*GP*UP*UP*A)-3'), Roquin-1 | | Authors: | Janowski, R, Schlundt, A, Sattler, M, Niessing, D. | | Deposit date: | 2015-12-04 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Roquin recognizes a non-canonical hexaloop structure in the 3'-UTR of Ox40.
Nat Commun, 7, 2016
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5F6W
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol) | | Descriptor: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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8EDE
 | | Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1 | | Descriptor: | 2-[(4-chlorophenyl)-methyl-amino]-~{N}'-ethanoyl-ethanehydrazide, SULFATE ION, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | | Authors: | Patel, R, Imhoff, R, Flaherty, D, Das, C. | | Deposit date: | 2022-09-04 | | Release date: | 2023-09-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Covalent Fragment Screening and Optimization Identifies the Chloroacetohydrazide Scaffold as Inhibitors for Ubiquitin C-terminal Hydrolase L1.
J.Med.Chem., 67, 2024
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5EW8
 | | FIBROBLAST GROWTH FACTOR RECEPTOR 1 IN COMPLEX WITH JNJ-4275693 | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine | | Authors: | Ogg, D, Breed, J. | | Deposit date: | 2015-11-20 | | Release date: | 2016-03-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Landscape of activating cancer mutations in FGFR kinases and their differential responses to inhibitors in clinical use.
Oncotarget, 7, 2016
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5EWZ
 | | Small-molecule stabilization of the 14-3-3/Gab2 PPI interface | | Descriptor: | 14-3-3 protein zeta/delta, BENZOIC ACID, GRB2-associated-binding protein 2 | | Authors: | Bier, D, Ottmann, C. | | Deposit date: | 2015-11-23 | | Release date: | 2016-05-04 | | Last modified: | 2018-12-19 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Small-Molecule Stabilization of the 14-3-3/Gab2 Protein-Protein Interaction (PPI) Interface.
Chemmedchem, 11, 2016
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5EYH
 | | Crystal Structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ at pH 7.0 | | Descriptor: | CALCIUM ION, GLYCEROL, Inositol monophosphatase, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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5ETX
 | | Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue) | | Descriptor: | CHLORIDE ION, NS3 protease, ZINC ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A. | | Deposit date: | 2015-11-18 | | Release date: | 2016-01-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
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5EZZ
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine | | Descriptor: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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4BV7
 | | Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. | | Descriptor: | 3-(4-piperidyl)propanoic acid, ACETATE ION, APOLIPOPROTEIN(A) | | Authors: | Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
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4BVC
 | | Identification of small molecule inhibitors selective for apo(a) kringles KIV-7, KIV-10 and KV. | | Descriptor: | 3-(4-PIPERIDYL)-N-[2-(TRIFLUOROMETHOXY)PHENYL]SULFONYL-PROPANAMIDE, APOLIPOPROTEIN(A), CHLORIDE ION, ... | | Authors: | Sandmark, J, Althage, M, Andersson, G.M.K, Antonsson, T, Blaho, S, Bodin, C, Bostrom, J, Chen, Y, Dahlen, A, Eriksson, P.O, Evertsson, E, Fex, T, Fjellstrom, O, Gustafsson, D, Hallberg, C, Hicks, R, Jarkvist, E, Johansson, C, Kalies, I, Kang, D, Svalstedt Karlsson, B, Kartberg, F, Legnehed, A, Lindqvist, A.M, Martinsson, S.A, Moberg, A, Petersson, A.U, Ridderstrom, M, Thelin, A, Tigerstrom, A, Vinblad, J, Xu, B, Knecht, W. | | Deposit date: | 2013-06-25 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A)
To be Published
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5F6V
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen) | | Descriptor: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.492 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5EXZ
 | | Crystal structure of purified recombinant CPV1 Polyhedra | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, CYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Boudes, M, Garriga, D, Coulibaly, F. | | Deposit date: | 2015-11-24 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A pipeline for structure determination of in vivo-grown crystals using in cellulo diffraction.
Acta Crystallogr D Struct Biol, 72, 2016
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5EYG
 | | Crystal structure of IMPase/NADP phosphatase complexed with NADP and Ca2+ | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bhattacharyya, S, Dutta, D, Ghosh, A.K, Das, A.K. | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural elucidation of the NADP(H) phosphatase activity of staphylococcal dual-specific IMPase/NADP(H) phosphatase
Acta Crystallogr D Struct Biol, 72, 2016
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5F03
 | | TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | | Descriptor: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | | Authors: | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5F31
 | | Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - P 42 21 2 space group | | Descriptor: | ETHANOL, PALMITIC ACID, Phosphatidylinositol mannoside acyltransferase, ... | | Authors: | Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E. | | Deposit date: | 2015-12-02 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
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5F2Z
 | | Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - P21 space group | | Descriptor: | PALMITIC ACID, Phosphatidylinositol mannoside acyltransferase | | Authors: | Albesa-Jove, D, Svetlikova, Z, Carreras-Gonzalez, A, Tersa, M, Sancho-Vaello, E, Cifuente, J.O, Mikusova, K, Guerin, M.E. | | Deposit date: | 2015-12-02 | | Release date: | 2016-03-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA.
Nat Commun, 7, 2016
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1PUD
 | | TRNA-GUANINE TRANSGLYCOSYLASE | | Descriptor: | TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | | Authors: | Romier, C, Reuter, K, Suck, D, Ficner, R. | | Deposit date: | 1996-06-28 | | Release date: | 1997-07-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of tRNA-guanine transglycosylase: RNA modification by base exchange.
EMBO J., 15, 1996
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5F6X
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen) | | Descriptor: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | Authors: | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | Deposit date: | 2015-12-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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3Q2D
 | | Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution | | Descriptor: | 5-nitro-1H-benzotriazole, Deoxyribose phosphate aldolase | | Authors: | Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Murphy, P, Dym, O, Albeck, S, Kiss, G, Houk, K.N, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC) | | Deposit date: | 2010-12-20 | | Release date: | 2011-02-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
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5F02
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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4B3T
 | | Crystal structure of the 30S ribosome in complex with compound 39 | | Descriptor: | (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol, 16S RIBOSOMAL RNA, 30S RIBOSOMAL PROTEIN S10, ... | | Authors: | Ng, C.L, Lang, K, Shcherbakov, D, Matt, T, Perez-Fernandez, D, Patak, R, Meyer, M, Duscha, S, Akbergenov, R, Boukari, H, Freihofer, P, Kudyba, I, Reddy, M.S.K, Nandurikar, R.S, Ramakrishnan, V, Vasella, A, Bottger, E.C. | | Deposit date: | 2012-07-26 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 4'-O-Substitutions Determine Selectivity of Aminoglycoside Antibiotics
Nat.Commun., 5, 2014
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