2H11
 
 | | Amino-terminal Truncated Thiopurine S-Methyltransferase Complexed with S-Adenosyl-L-Homocysteine | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, S-ADENOSYL-L-HOMOCYSTEINE, THIOCYANATE ION, ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2006-05-15 | | Release date: | 2006-11-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural basis of allele variation of human thiopurine-S-methyltransferase.
Proteins, 67, 2007
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5Q0D
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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4EY5
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-huperzine A | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | | Deposit date: | 2012-05-01 | | Release date: | 2012-10-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3012 Å) | | Cite: | Structures of human acetylcholinesterase in complex with pharmacologically important ligands.
J.Med.Chem., 55, 2012
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4E47
 | | SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine | | Descriptor: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETD7, ... | | Authors: | Walker, J.R, Ouyang, H, Dong, A, Fish, P, Cook, A, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-03-12 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Setd7 in Complex with Inhibitor and SAM
To be Published
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1AUM
 | | HIV CAPSID C-TERMINAL DOMAIN (CAC146) | | Descriptor: | HIV CAPSID | | Authors: | Hill, C.P, Gamble, T.R, Yoo, S, Vajdos, F.F, Von Schwedler, U.K, Worthylake, D.K, Wang, H, Mccutcheon, J.P, Sundquist, W.I. | | Deposit date: | 1997-08-29 | | Release date: | 1998-01-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the carboxyl-terminal dimerization domain of the HIV-1 capsid protein.
Science, 278, 1997
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3WCS
 | | Crystal structure of plant lectin (ligand-bound form) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose, ... | | Authors: | Nagae, M, Yamaguchi, Y. | | Deposit date: | 2013-05-31 | | Release date: | 2014-04-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Phytohemagglutinin from Phaseolus vulgaris (PHA-E) displays a novel glycan recognition mode using a common legume lectin fold
Glycobiology, 24, 2014
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1OIY
 | | Structure of human Thr160-phospho CDK2/cyclin A complexed with a 6-cyclohexylmethyloxy-2-anilino-purine inhibitor | | Descriptor: | 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... | | Authors: | Pratt, D.J, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2003-06-26 | | Release date: | 2004-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | N2-Substituted O6-Cyclohexylmethylguanine Derivatives: Potent Inhibitors of Cyclin-Dependent Kinases 1 and 2
J.Med.Chem., 47, 2004
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4DA6
 | | Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with ganciclovir | | Descriptor: | 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Martins, N.H, Giuseppe, P.O, Meza, A.N, Murakami, M.T. | | Deposit date: | 2012-01-12 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Insights into phosphate cooperativity and influence of substrate modifications on binding and catalysis of hexameric purine nucleoside phosphorylases.
Plos One, 7, 2012
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3DJ1
 | | crystal structure of TIP-1 wild type | | Descriptor: | SULFATE ION, Tax1-binding protein 3 | | Authors: | Shen, Y. | | Deposit date: | 2008-06-21 | | Release date: | 2008-10-21 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of beta-Catenin Recognition by Tax-interacting Protein-1.
J.Mol.Biol., 384, 2008
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4D6J
 | | Crystal structure of a family 98 glycoside hydrolase catalytic module (Sp3GH98) in complex with the type 2 blood group A-tetrasaccharide (E558A X01 mutant) | | Descriptor: | 1,2-ETHANEDIOL, GLYCOSIDE HYDROLASE, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Kwan, D.H, Constantinescu, I, Chapanian, R, Higgins, M.A, Samain, E, Boraston, A.B, Kizhakkedathu, J.N, Withers, S.G. | | Deposit date: | 2014-11-11 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Towards Efficient Enzymes for the Generation of Universal Blood Through Structure-Guided Directed Evolution.
J.Am.Chem.Soc., 137, 2015
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3OOK
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5QE7
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000601a | | Descriptor: | 1-(3,4-dimethoxyphenyl)methanamine, 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 (1.713 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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4DGA
 | | TRIMCyp cyclophilin domain from Macaca mulatta: HIV-1 CA(O-loop) complex | | Descriptor: | TRIMCyp, capsid protein | | Authors: | Caines, M.E.C, Bichel, K, Price, A.J, McEwan, W.A, James, L.C. | | Deposit date: | 2012-01-25 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Diverse HIV viruses are targeted by a conformationally dynamic antiviral.
Nat.Struct.Mol.Biol., 19, 2012
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3OMM
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3G76
 | | Crystal structure of XIAP-BIR3 in complex with a bivalent compound | | Descriptor: | 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole], Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Bolognesi, M. | | Deposit date: | 2009-02-09 | | Release date: | 2009-05-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for bivalent smac-mimetics recognition in the IAP protein family
J.Mol.Biol., 392, 2009
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5QHE
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350 | | Descriptor: | 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QCW
 | | Crystal structure of BACE complex with BMC021 | | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, 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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 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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1JYX
 | | E. COLI (lacZ) BETA-GALACTOSIDASE IN COMPLEX WITH IPTG | | Descriptor: | 1-methylethyl 1-thio-beta-D-galactopyranoside, Beta-Galactosidase, DIMETHYL SULFOXIDE, ... | | Authors: | Juers, D.H, Matthews, B.W. | | Deposit date: | 2001-09-13 | | Release date: | 2001-12-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase
Biochemistry, 40, 2001
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1K1Y
 | | Crystal structure of thermococcus litoralis 4-alpha-glucanotransferase complexed with acarbose | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 4-ALPHA-GLUCANOTRANSFERASE, ... | | Authors: | Imamura, H, Fushinobu, S, Kumasaka, T, Yamamoto, M, Jeon, B.S, Wakagi, T, Matsuzawa, H. | | Deposit date: | 2001-09-26 | | Release date: | 2003-06-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of 4-alpha-glucanotransferase from Thermococcus litoralis and its complex with an inhibitor
J.BIOL.CHEM., 278, 2003
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5QF7
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000951b | | Descriptor: | 1-(3,4-dichlorophenyl)propan-2-one, 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 (1.75 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFY
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000396a | | Descriptor: | 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide, 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: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3WQV
 | | Crystal structure of Ostrinia furnacalis Group I chitinase catalytic domain in complex with a(GlcN)5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Chen, L, Zhou, Y, Yang, Q. | | Deposit date: | 2014-02-03 | | Release date: | 2014-05-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.043 Å) | | Cite: | Fully deacetylated chitooligosaccharides act as efficient glycoside hydrolase family 18 chitinase inhibitors.
J.Biol.Chem., 289, 2014
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5QDV
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000574a | | Descriptor: | 1-[(4-fluorophenyl)methyl]benzimidazole, 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 (1.773 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3U18
 | | Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor | | Descriptor: | 1,2-ETHANEDIOL, 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid), GLYCEROL, ... | | Authors: | Asojo, O.A. | | Deposit date: | 2011-09-29 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Novel Allosteric Inhibitor of Macrophage Migration Inhibitory Factor (MIF).
J.Biol.Chem., 287, 2012
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