5DYO
 
 | | Fab43.1 complex with flourescein | | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, Fab 43.1 Heavy Chain, Fab 43.1 Light Chain, ... | | Authors: | Longenecker, K.L, Judge, R.A. | | Deposit date: | 2015-09-25 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Three-dimensional structure, binding, and spectroscopic characteristics of the monoclonal antibody 43.1 directed to the carboxyphenyl moiety of fluorescein.
Biopolymers, 105, 2016
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6NO9
 | | PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Murray, J.M, Noland, C. | | Deposit date: | 2019-01-15 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
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7NRF
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 2) | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | | Deposit date: | 2021-03-03 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase.
Nature, 593, 2021
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7NRE
 | | Crystal structure of E.coli BamA beta-barrel in complex with darobactin (crystal form 1) | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Darobactin, MAGNESIUM ION, ... | | Authors: | Jakob, R.P, Kaur, H, Marzinek, J.K, Green, R, Imai, Y, Bolla, J, Robinson, C, Bond, P.J, Lewis, K, Maier, T, Hiller, S. | | Deposit date: | 2021-03-03 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The antibiotic darobactin mimics a beta-strand to inhibit outer membrane insertase.
Nature, 593, 2021
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7QDT
 | | Crystal structure of a mutant (P393GX) Thyroid Receptor Alpha ligand binding domain designed to model dominant negative human mutations. | | Descriptor: | 3,5,3'TRIIODOTHYRONINE, Isoform Alpha-1 of Thyroid hormone receptor alpha | | Authors: | Romartinez-Alonso, B, Fairall, L, Agostini, M, Chatterjee, K, Schwabe, J. | | Deposit date: | 2021-11-30 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Guided Approach to Relieving Transcriptional Repression in Resistance to Thyroid Hormone alpha.
Mol.Cell.Biol., 42, 2022
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8PF3
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Exertier, C, Ilari, A, Fiorillo, A, Antonelli, L. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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5DZW
 | | Protocadherin alpha 4 extracellular cadherin domains 1-4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Protocadherin alpha-4, ... | | Authors: | Goodman, K.M, Bahna, F, Mannepalli, S, Honig, B, Shapiro, L. | | Deposit date: | 2015-09-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural Basis of Diverse Homophilic Recognition by Clustered alpha- and beta-Protocadherins.
Neuron, 90, 2016
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7QJK
 | | Crystal structure of PDE6D in complex with Compound-2 | | Descriptor: | 1,2-ETHANEDIOL, N-(phenylmethyl)pyridin-2-amine, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ... | | Authors: | Yelland, T, Ismail, S. | | Deposit date: | 2021-12-16 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling.
J.Med.Chem., 65, 2022
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5HOC
 | | p73 homo-tetramerization domain mutant II | | Descriptor: | Tumor protein p73 | | Authors: | Coutandin, D, Krojer, T, Salah, E, Mathea, S, Sumyk, M, Knapp, S, Dotsch, V. | | Deposit date: | 2016-01-19 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.36007786 Å) | | Cite: | Mechanism of TAp73 inhibition by Delta Np63 and structural basis of p63/p73 hetero-tetramerization.
Cell Death Differ., 23, 2016
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5E09
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7OA5
 | | RUVA COMPLEXED TO A HOLLIDAY JUNCTION. | | Descriptor: | CALCIUM ION, DNA (5'-D(*AP*GP*TP*TP*CP*GP*CP*GP*AP*GP*TP*TP*CP*GP*C)-3'), DNA (5'-D(*AP*GP*TP*TP*CP*GP*CP*GP*CP*GP*CP*GP*AP*AP*CP*T)-3'), ... | | Authors: | Roe, S.M, Pearl, L.H. | | Deposit date: | 2021-04-19 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.378 Å) | | Cite: | Crystal structure of an octameric RuvA-Holliday junction complex
Molecular Cell, 2, 1998
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5HOG
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5E0L
 | | LC8 - Chica (415-424) Complex | | Descriptor: | Dynein light chain 1, cytoplasmic, Protein Chica peptide, ... | | Authors: | Clark, S.A, Barbar, E.B, Karplus, P.A. | | Deposit date: | 2015-09-29 | | Release date: | 2015-12-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | The Anchored Flexibility Model in LC8 Motif Recognition: Insights from the Chica Complex.
Biochemistry, 55, 2016
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6NGJ
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.756 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7ZMZ
 | | Engineered Interleukin 2 bound to CD25 receptor | | Descriptor: | Interleukin-2, Interleukin-2 receptor subunit alpha | | Authors: | Fyfe, P.K, Moraga, I, Gaggero, S, Mitra, S. | | Deposit date: | 2022-04-20 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | IL-2 is inactivated by the acidic pH environment of tumors enabling engineering of a pH-selective mutein.
Sci Immunol, 7, 2022
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6NGW
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.858 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7QUF
 | | The STK17A (DRAK1) Kinase Domain Bound to CK156 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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8OQM
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-10 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid, 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8W97
 | | De novo design protein -PK16 | | Descriptor: | De novo design protein | | Authors: | Wang, S, Liu, Y. | | Deposit date: | 2023-09-04 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | De novo design protein -PK16
To Be Published
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6NH8
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7Q9U
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5E1K
 | | Selenomethionine Ca2+-Calmodulin from Paramecium tetraurelia SAD data | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Calmodulin | | Authors: | Lin, J, van den Bedem, H, Brunger, A.T, Wilson, M.A. | | Deposit date: | 2015-09-29 | | Release date: | 2015-11-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Atomic resolution experimental phase information reveals extensive disorder and bound 2-methyl-2,4-pentanediol in Ca(2+)-calmodulin.
Acta Crystallogr D Struct Biol, 72, 2016
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5HPE
 | | Phosphatase domain of PP5 bound to a phosphomimetic Cdc37 substrate peptide | | Descriptor: | COBALT HEXAMMINE(III), MANGANESE (II) ION, Serine/threonine-protein phosphatase 5,Hsp90 co-chaperone Cdc37 | | Authors: | Oberoi, J, Mariotti, L, Vaughan, C. | | Deposit date: | 2016-01-20 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and functional basis of protein phosphatase 5 substrate specificity.
Proc.Natl.Acad.Sci.USA, 113, 2016
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8QZ2
 | | Crystal structure of human two pore domain potassium ion channel TREK-2 (K2P10.1) in complex with an inhibitory nanobody (Nb61) | | Descriptor: | Nanobody 61, POTASSIUM ION, Potassium channel subfamily K member 10 | | Authors: | Baronina, A, Pike, A.C.W, Rodstrom, K.E.J, Ang, J, Bushell, S.R, Chalk, R, Mukhopadhyay, S.M.M, Pardon, E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Tucker, S.J, Steyaert, J, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Extracellular modulation of TREK-2 activity with nanobodies provides insight into the mechanisms of K2P channel regulation.
Nat Commun, 15, 2024
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6NQ9
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