5T4E
 
 | | Human DPP4 in complex with ligand 19a | | Descriptor: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5T4V
 | | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | | Authors: | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.
J. Med. Chem., 60, 2017
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5SZ6
 | | Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-benzenesulfonamide | | Descriptor: | 4-(3-formylphenyl)-benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Bhatt, A, Mahon, B.P, Cornelio, B, McKenna, R. | | Deposit date: | 2016-08-12 | | Release date: | 2016-12-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Chembiochem, 18, 2017
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5C37
 | | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | | Descriptor: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | | Authors: | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | | Deposit date: | 2015-06-17 | | Release date: | 2016-06-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy.
Bioorg.Med.Chem.Lett., 28, 2018
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5T4F
 | | Human DPP4 in complex with ligand 34p | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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3FH8
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3FEP
 | | Crystal structure of the R132K:R111L:L121E:R59W-CRABPII mutant complexed with a synthetic ligand (merocyanin) at 2.60 angstrom resolution. | | Descriptor: | (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Cellular retinoic acid-binding protein 2 | | Authors: | Jia, X, Geiger, J.H. | | Deposit date: | 2008-11-30 | | Release date: | 2009-11-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | "Turn-on" protein fluorescence: in situ formation of cyanine dyes.
J.Am.Chem.Soc., 137, 2015
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3FH5
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5T8A
 | | Recombinant cytotoxin-I from the venom of cobra N. oxiana | | Descriptor: | Cytotoxin 1 | | Authors: | Dubovskii, P.V, Dubinnyi, M.A, Shulepko, M.A, Lyukmanova, E.N, Dolgikh, D.A, Kirpichnikov, M.P, Efremov, R.G. | | Deposit date: | 2016-09-07 | | Release date: | 2017-09-20 | | Last modified: | 2019-05-08 | | Method: | SOLUTION NMR | | Cite: | Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They?
Biochemistry, 56, 2017
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3F64
 | | F17a-G lectin domain with bound GlcNAc(beta1-O)paranitrophenyl ligand | | Descriptor: | 4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside, F17a-G | | Authors: | Buts, L, De Boer, A, Olsson, J.D.M, Jonckheere, W, De Kerpel, M, De Genst, E, Guerardel, Y, Willaert, R, Wyns, L, Wuhrer, M, Oscarson, S, De Greve, H, Bouckaert, J. | | Deposit date: | 2008-11-05 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Sampling of Glycan Interaction Profiles Reveals Mucosal Receptors for Fimbrial Adhesins of Enterotoxigenic Escherichia coli.
Biology (Basel), 2, 2013
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5CA2
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3FCI
 | | Complex of UNG2 and a fragment-based designed inhibitor | | Descriptor: | 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid, SODIUM ION, THIOCYANATE ION, ... | | Authors: | Bianchet, M.A, Chung, S, Parker, J.B, Amzel, L.M, Stivers, J.T. | | Deposit date: | 2008-11-21 | | Release date: | 2009-04-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Impact of linker strain and flexibility in the design of a fragment-based inhibitor
Nat.Chem.Biol., 5, 2009
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1OXM
 | | STRUCTURE OF CUTINASE | | Descriptor: | BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL ESTER GROUP, CUTINASE | | Authors: | Longhi, S, Cambillau, C. | | Deposit date: | 1996-10-26 | | Release date: | 1997-05-15 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of cutinase covalently inhibited by a triglyceride analogue.
Protein Sci., 6, 1997
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3FHE
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5U0U
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5U3I
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2016-12-02 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5U48
 | | Wild-type Transthyretin in complex with 5-[(1E)-2-(4-Boronic acid)ethenyl]-1,3-benzenediol | | Descriptor: | Transthyretin, {4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid | | Authors: | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | | Deposit date: | 2016-12-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.
J. Med. Chem., 60, 2017
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5U4F
 | | Wild-type Transthyretin in complex with 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene | | Descriptor: | Transthyretin, [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid | | Authors: | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | | Deposit date: | 2016-12-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.
J. Med. Chem., 60, 2017
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5U15
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5TQA
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5U4A
 | | Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]-1,3-benzenediol | | Descriptor: | Transthyretin, {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid | | Authors: | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | | Deposit date: | 2016-12-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.
J. Med. Chem., 60, 2017
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5U4G
 | | Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene | | Descriptor: | (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid, Transthyretin | | Authors: | Windsor, I.W, Smith, T.P, Raines, R.T, Forest, K.T. | | Deposit date: | 2016-12-03 | | Release date: | 2017-09-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Stilbene Boronic Acids Form a Covalent Bond with Human Transthyretin and Inhibit Its Aggregation.
J. Med. Chem., 60, 2017
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5C0Y
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5TRP
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5COY
 | | Crystal structure of CC chemokine 5 (CCL5) | | Descriptor: | C-C motif chemokine 5, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | Authors: | Liang, W.G, Tang, W. | | Deposit date: | 2015-07-20 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.443 Å) | | Cite: | Structural basis for oligomerization and glycosaminoglycan binding of CCL5 and CCL3.
Proc.Natl.Acad.Sci.USA, 113, 2016
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