1GM8
 
 | | Crystal structures of penicillin acylase enzyme-substrate complexes: Structural insights into the catalytic mechanism | | Descriptor: | CALCIUM ION, N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE, PENICILLIN G ACYLASE ALPHA SUBUNIT, ... | | Authors: | McVey, C.E, Walsh, M.A, Dodson, G.G, Wilson, K.S, Brannigan, J.A. | | Deposit date: | 2001-09-11 | | Release date: | 2001-11-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Penicillin Acylase Enzyme- Substrate Complexes: Structural Insights Into the Catalytic Mechanism
J.Mol.Biol., 313, 2001
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4FLR
 | | Crystal structure of Amylosucrase double mutant A289P-F290L from Neisseria polysaccharea | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Amylosucrase, GLYCEROL, ... | | Authors: | Guerin, F, Champion, E, Moulis, C, Barbe, S, Tran, T.H, Morel, S, Descroix, K, Monsan, P, Mulard, L.A, Remaud-Simeon, M, Andre, I, Mourey, L, Tranier, S. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Applying pairwise combinations of amino Acid mutations for sorting out highly efficient glucosylation tools for chemo-enzymatic synthesis of bacterial oligosaccharides.
J.Am.Chem.Soc., 134, 2012
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4FOT
 | | Crystal structure of Peptidyl- tRNA Hydrolase from Acinetobacter baumannii at 2.20 A resolution | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Yamini, S, Kaushik, S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-06-21 | | Release date: | 2012-07-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Mode of Inhibitor Binding to Peptidyl-tRNA Hydrolase: Binding Studies and Structure Determination of Unbound and Bound Peptidyl-tRNA Hydrolase from Acinetobacter baumannii
Plos One, 8, 2013
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5R2D
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H11, DMSO-free | | Descriptor: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (0.919 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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2X6D
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.796 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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2XB6
 | | Revisited crystal structure of Neurexin1beta-Neuroligin4 complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Leone, P, Comoletti, D, Ferracci, G, Conrod, S, Garcia, S.U, Taylor, P, Bourne, Y, Marchot, P. | | Deposit date: | 2010-04-07 | | Release date: | 2010-06-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Insights Into the Exquisite Selectivity of Neurexin-Neuroligin Synaptic Interactions
Embo J., 29, 2010
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5R4F
 | | PanDDA analysis group deposition of ground-state model of ATAD2 | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. | | Deposit date: | 2020-02-21 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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7L2A
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4EA0
 | | Crystal structure of dehydrosqualene synthase (Crtm) from S. aureus complexed with diphosphate and quinuclidine BPH-651 | | Descriptor: | (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol, Dehydrosqualene synthase, L(+)-TARTARIC ACID, ... | | Authors: | Lin, F.-Y, Liu, Y.-L, Oldfield, E. | | Deposit date: | 2012-03-21 | | Release date: | 2012-04-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Head-to-Head Prenyl Tranferases: Anti-Infective Drug Targets.
J.Med.Chem., 55, 2012
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4PRJ
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4EL9
 | | Structure of N-terminal kinase domain of RSK2 with afzelin | | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside, Ribosomal protein S6 kinase alpha-3 | | Authors: | Utepbergenov, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2012-04-10 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Biochemistry, 51, 2012
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3AMY
 | | Crystal structure of human CK2 alpha complexed with apigenin | | Descriptor: | 1,2-ETHANEDIOL, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Casein kinase II subunit alpha | | Authors: | Sekiguchi, Y, Nakaniwa, T, Kinoshita, T, Tada, T. | | Deposit date: | 2010-08-25 | | Release date: | 2011-10-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human CK2 alpha complexed with apigenin
To be Published
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4EMB
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1N4L
 | | A DNA analogue of the polypurine tract of HIV-1 | | Descriptor: | 5'-D(*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*AP*AP*AP*AP*AP*G)-3', 5'-D(*CP*TP*TP*TP*TP*TP*AP*AP*AP*AP*GP*AP*AP*AP*AP*G)-3', Reverse Transcriptase | | Authors: | Cote, M.L, Pflomm, M, Georgiadis, M.M. | | Deposit date: | 2002-10-31 | | Release date: | 2003-06-24 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Staying Straight with A-tracts: A DNA Analog of the HIV-1 Polypurine Tract
J.Mol.Biol., 330, 2003
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1V19
 | | 2-KETO-3-DEOXYGLUCONATE KINASE FROM THERMUS THERMOPHILUS | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-KETO-3-DEOXYGLUCONATE KINASE | | Authors: | Tahirov, T.H, Inagaki, E. | | Deposit date: | 2004-04-12 | | Release date: | 2004-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Thermus Thermophilus 2-Keto-3-Deoxygluconate Kinase: Evidence for Recognition of an Open Chain Substrate
J.Mol.Biol., 340, 2004
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7KXF
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1OQ5
 | | CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | | Descriptor: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | | Authors: | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | | Deposit date: | 2003-03-07 | | Release date: | 2004-03-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
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1MSV
 | | The S68A S-adenosylmethionine decarboxylase proenzyme processing mutant. | | Descriptor: | 1,4-DIAMINOBUTANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-adenosylmethionine decarboxylase proenzyme | | Authors: | Tolbert, W.D, Zhang, Y, Bennett, E.M, Cottet, S.E, Ekstrom, J.L, Pegg, A.E, Ealick, S.E. | | Deposit date: | 2002-09-19 | | Release date: | 2003-03-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Mechanism of Human S-Adenosylmethionine
Decarboxylase Proenzyme Processing as Revealed by the
Structure of the S68A Mutant.
Biochemistry, 42, 2003
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4OWQ
 | | Anthranilate phosphoribosyl transferase from Mycobacterium tuberculosis in complex with 3-methylanthranilate, PRPP and Magnesium | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, 2-azanyl-3-methyl-benzoic acid, Anthranilate phosphoribosyltransferase, ... | | Authors: | Castell, A, Cookson, T.V.M, Short, F.L, Lott, J.S. | | Deposit date: | 2014-02-03 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Alternative substrates reveal catalytic cycle and key binding events in the reaction catalysed by anthranilate phosphoribosyltransferase from Mycobacterium tuberculosis.
Biochem.J., 461, 2014
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1MW1
 | | Amylosucrase soaked with 14mM sucrose. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, amylosucrase, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose | | Authors: | Skov, L.K, Mirza, O, Sprogoe, D, Dar, I, Remaud-Simeon, M, Albenne, C, Monsan, P, Gajhede, M. | | Deposit date: | 2002-09-27 | | Release date: | 2002-12-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Oligosaccharide and Sucrose Complexes of Amylosucrase. STRUCTURAL IMPLICATIONS FOR THE POLYMERASE ACTIVITY
J.BIOL.CHEM., 277, 2002
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4E7C
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4RYT
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3TVL
 | | Complex between the human thiamine triphosphatase and triphosphate | | Descriptor: | 1,2-ETHANEDIOL, TRIPHOSPHATE, Thiamine-triphosphatase | | Authors: | Delvaux, D, Herman, R, Sauvage, E, Wins, P, Bettendorff, L, Charlier, P, Kerff, F. | | Deposit date: | 2011-09-20 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural determinants of specificity and catalytic mechanism in mammalian 25-kDa thiamine triphosphatase.
Biochim.Biophys.Acta, 1830, 2013
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4EP9
 | | CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH CoA-site inhibitor | | Descriptor: | 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | Authors: | Rufer, A.C, Thoma, R, Benz, J, Stihle, M, Gsell, B, De Roo, E, Banner, D.W, Mueller, F, Chomienne, O, Hennig, M. | | Deposit date: | 2012-04-17 | | Release date: | 2013-04-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
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4OU1
 | | Crystal structure of a computationally designed retro-aldolase covalently bound to folding probe 1 [(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol] | | Descriptor: | (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol, BENZOIC ACID, PHOSPHATE ION, ... | | Authors: | Bhabha, G, Zhang, X, Ekiert, D.C. | | Deposit date: | 2014-02-14 | | Release date: | 2014-03-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small molecule probes to quantify the functional fraction of a specific protein in a cell with minimal folding equilibrium shifts.
Proc.Natl.Acad.Sci.USA, 111, 2014
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