5QD3
 
 | | Crystal structure of BACE complex with BMC010 | | Descriptor: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QDX
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000484a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, {N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.062 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFD
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a | | Descriptor: | (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.693 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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2PAB
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1CA7
 | | MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH HYDROXPHENYLPYRUVATE | | Descriptor: | (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid, PROTEIN (MACROPHAGE MIGRATION INHIBITORY FACTOR) | | Authors: | Lubetsky, J.B, Lolis, E. | | Deposit date: | 1999-02-25 | | Release date: | 1999-06-30 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Pro-1 of macrophage migration inhibitory factor functions as a catalytic base in the phenylpyruvate tautomerase activity.
Biochemistry, 38, 1999
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3UAN
 | | Crystal structure of 3-O-sulfotransferase (3-OST-1) with bound PAP and heptasaccharide substrate | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic 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, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranuronic 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)-beta-D-glucopyranuronic acid, ADENOSINE-3'-5'-DIPHOSPHATE, ... | | Authors: | Moon, A.F, Xu, Y, Woody, S.M, Krahn, J.M, Linhardt, R.J, Liu, J, Pedersen, L.C. | | Deposit date: | 2011-10-21 | | Release date: | 2012-04-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | Dissecting the substrate recognition of 3-O-sulfotransferase for the biosynthesis of anticoagulant heparin.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3QI2
 | | A Galpha P-loop mutation prevents transition to the activated state: G42R bound to RGS14 GoLoco | | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | | Authors: | Bosch, D.E, Willard, F.S, Kimple, A.J, Miley, M.J, Siderovski, D.P. | | Deposit date: | 2011-01-26 | | Release date: | 2012-02-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.797 Å) | | Cite: | A P-loop Mutation in Galpha Subunits Prevents Transition to the Active State: Implications for G-protein Signaling in Fungal Pathogenesis
Plos Pathog., 8, 2012
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4LK0
 | | Crystal Structure Analysis of the E.coli holoenzyme/T7 Gp2 complex | | Descriptor: | Bacterial RNA polymerase inhibitor, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Bae, B, Darst, S.A. | | Deposit date: | 2013-07-05 | | Release date: | 2013-11-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.9103 Å) | | Cite: | Phage T7 Gp2 inhibition of Escherichia coli RNA polymerase involves misappropriation of sigma 70 domain 1.1.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5TN6
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro BC-estradiol, (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol | | Descriptor: | (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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1RN8
 | | Crystal structure of dUTPase complexed with substrate analogue imido-dUTP | | Descriptor: | 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Barabas, O, Pongracz, V, Kovari, J, Wilmanns, M, Vertessy, B.G. | | Deposit date: | 2003-12-01 | | Release date: | 2004-09-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structural Insights into the Catalytic Mechanism of Phosphate Ester Hydrolysis by dUTPase.
J.Biol.Chem., 279, 2004
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4ICH
 | | Crystal structure of a putative TetR family transcriptional regulator from Saccharomonospora viridis DSM 43017 | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Filippova, E.V, Minasov, G, Shuvalova, L, Kiryukhina, O, Jedrzejczak, R, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-12-10 | | Release date: | 2013-01-02 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of a putative TetR family transcriptional regulator from Saccharomonospora viridis DSM 43017
To be Published
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1AUN
 | | PATHOGENESIS-RELATED PROTEIN 5D FROM NICOTIANA TABACUM | | Descriptor: | PR-5D | | Authors: | Koiwa, H, Kato, H, Nakatsu, T, Oda, J, Yamada, Y, Sato, F. | | Deposit date: | 1997-08-29 | | Release date: | 1998-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of tobacco PR-5d protein at 1.8 A resolution reveals a conserved acidic cleft structure in antifungal thaumatin-like proteins.
J.Mol.Biol., 286, 1999
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2ASQ
 | | Solution Structure of SUMO-1 in Complex with a SUMO-binding Motif (SBM) | | Descriptor: | Protein inhibitor of activated STAT2, Small ubiquitin-related modifier 1 | | Authors: | Song, J, Zhang, Z, Hu, W, Chen, Y. | | Deposit date: | 2005-08-23 | | Release date: | 2005-10-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Small Ubiquitin-like Modifier (SUMO) Recognition of a SUMO Binding Motif: A reversal of the bound orientation
J.Biol.Chem., 280, 2005
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1RR8
 | | Structural Mechanisms of Camptothecin Resistance by Mutations in Human Topoisomerase I | | Descriptor: | (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE, 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROXY-BUTYRIC ACID, 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T*GP*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', ... | | Authors: | Chrencik, J.E, Staker, B.L, Burgin, A.B, Stewart, L, Redinbo, M.R. | | Deposit date: | 2003-12-08 | | Release date: | 2004-07-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Mechanisms of camptothecin resistance by human topoisomerase I mutations
J.Mol.Biol., 339, 2004
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1WM3
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1ARJ
 | | ARG-BOUND TAR RNA, NMR | | Descriptor: | ARGININE, TAR RNA | | Authors: | Aboul-Ela, F, Varani, G, Karn, J. | | Deposit date: | 1995-08-30 | | Release date: | 1996-11-08 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The structure of the human immunodeficiency virus type-1 TAR RNA reveals principles of RNA recognition by Tat protein.
J.Mol.Biol., 253, 1995
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5QDF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000295a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEG
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000278a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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2OZE
 | | The Crystal structure of Delta protein of pSM19035 from Streptoccocus pyogenes | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, Orf delta', ... | | Authors: | Cicek, A, Weihofen, W, Saenger, W. | | Deposit date: | 2007-02-26 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Streptococcus pyogenes pSM19035 requires dynamic assembly of ATP-bound ParA and ParB on parS DNA during plasmid segregation.
Nucleic Acids Res., 36, 2008
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2DV7
 | | Crystal structure of Lys187 to Arg mutant of Diphthine synthase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Mizutani, H, Matsuura, Y, Saraboji, K, Malathy Sony, S.M, Ponnuswamy, M.N, Kumarevel, T.S, Kunishima, N, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-07-28 | | Release date: | 2007-01-28 | | Last modified: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Systematic study on crystal-contact engineering of diphthine synthase: influence of mutations at crystal-packing regions on X-ray diffraction quality.
Acta Crystallogr.,Sect.D, 64, 2008
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6EQQ
 | | Human butyrylcholinesterase in complex with huprine 19 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, BROMIDE ION, ... | | Authors: | Nachon, F, Brazzolotto, X, Wandhammer, M, Trovaslet-Leroy, M, Rosenberry, T.L, Macdonald, I.R, Darvesh, S. | | Deposit date: | 2017-10-15 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.40000439 Å) | | Cite: | Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study.
Molecules, 22, 2017
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5QCP
 | | Crystal structure of BACE complex with BMC018 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD5
 | | Crystal structure of BACE complex with BMC009 | | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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3AMG
 | | Crystal structures of Thermotoga maritima Cel5A in complex with Cellobiose substrate, mutant form | | Descriptor: | Endoglucanase, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Wu, T.H, Huang, C.H, Ko, T.P, Lai, H.L, Ma, Y, Cheng, Y.S, Liu, J.R, Guo, R.T. | | Deposit date: | 2010-08-20 | | Release date: | 2011-08-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Diverse substrate recognition mechanism revealed by Thermotoga maritima Cel5A structures in complex with cellotetraose, cellobiose and mannotriose
Biochim.Biophys.Acta, 1814, 2011
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5QDT
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000475a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)furan-2-carboxamide | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.821 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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