4ILB
| The pentameric ligand-gated ion channel GLIC A237F in complex with Rubidium | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Sauguet, L, Corringer, P.J, Delarue, M. | Deposit date: | 2012-12-29 | Release date: | 2013-02-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J., 32, 2013
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4LOI
| Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(2',5')p] | Descriptor: | 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one, PHOSPHATE ION, Stimulator of interferon genes protein | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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4LOK
| Crystal structure of mSting in complex with c[G(3',5')pA(3',5')p] | Descriptor: | 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, Stimulator of interferon genes protein | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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4HBY
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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4LLV
| The structure of the unbound form of anti-HIV antibody 4E10 Fv | Descriptor: | 4E10 Fv heavy chain, 4E10 Fv light chain, GLYCEROL, ... | Authors: | Finton, K.A.K, Rupert, P.B, Strong, R.K. | Deposit date: | 2013-07-09 | Release date: | 2013-10-16 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Autoreactivity and Exceptional CDR Plasticity (but Not Unusual Polyspecificity) Hinder Elicitation of the Anti-HIV Antibody 4E10. Plos Pathog., 9, 2013
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4GUS
| Crystal structure of LSD2-NPAC with H3 in space group P3221 | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, Histone H3.3, ... | Authors: | Chen, F, Dong, Z, Fang, J, Yang, Y, Li, Z, Xu, Y, Yang, H, Wang, P, Fang, R, Shi, Y, Xu, Y. | Deposit date: | 2012-08-29 | Release date: | 2013-01-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | LSD2/KDM1B and its cofactor NPAC/GLYR1 endow a structural and molecular model for regulation of H3K4 demethylation Mol.Cell, 49, 2013
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4LOH
| Crystal structure of hSTING(H232) in complex with c[G(2',5')pA(3',5')p] | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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4LOJ
| Crystal structure of mSting in complex with c[G(2',5')pA(3',5')p] | Descriptor: | Stimulator of interferon genes protein, cGAMP | Authors: | Gao, P, Patel, D.J. | Deposit date: | 2013-07-12 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure-Function Analysis of STING Activation by c[G(2',5')pA(3',5')p] and Targeting by Antiviral DMXAA. Cell(Cambridge,Mass.), 154, 2013
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4LXD
| Bcl_2-Navitoclax Analog (without Thiophenyl) Complex | Descriptor: | 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide, Apoptosis regulator Bcl-2 | Authors: | Park, C.H. | Deposit date: | 2013-07-29 | Release date: | 2013-08-14 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets. NAT.MED. (N.Y.), 19, 2013
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4H1U
| Nucleotide-free human dynamin-1-like protein GTPase-GED fusion | Descriptor: | CITRATE ANION, Dynamin-1-like protein | Authors: | Wenger, J, Klinglmayr, E, Puehringer, S, Goettig, P. | Deposit date: | 2012-09-11 | Release date: | 2013-08-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Functional Mapping of Human Dynamin-1-Like GTPase Domain Based on X-ray Structure Analyses. Plos One, 8, 2013
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4L8S
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4L9L
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4HCV
| Crystal structure of ITK in complex with compound 53 | Descriptor: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | Authors: | Han, S, Caspers, N. | Deposit date: | 2012-10-01 | Release date: | 2012-11-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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4LKE
| Crystal Structure of Pseudomonas aeruginosa Lectin LecA Complexed with GalA-WRI at 1.65 A Resolution | Descriptor: | CALCIUM ION, P-HYDROXYBENZOIC ACID, PA-I galactophilic lectin, ... | Authors: | Kadam, R.U, Stocker, A, Reymond, J.-L. | Deposit date: | 2013-07-07 | Release date: | 2013-12-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.653 Å) | Cite: | Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting LecA. Chemistry, 19, 2013
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4IVB
| JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | Descriptor: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | Authors: | Eigenbrot, C, Steffek, M. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVC
| JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE | Descriptor: | (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile, Tyrosine-protein kinase JAK1 | Authors: | Eigenbrot, C, Shia, S. | Deposit date: | 2013-01-22 | Release date: | 2013-05-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IWT
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4J0P
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | Authors: | Kuglstatter, A, Stihle, M. | Deposit date: | 2013-01-31 | Release date: | 2013-12-25 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease. J.Med.Chem., 56, 2013
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4IQK
| Crystal structure of cpd 16 bound to Keap1 Kelch domain | Descriptor: | Kelch-like ECH-associated protein 1, N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) | Authors: | Silvian, L, Marcotte, D. | Deposit date: | 2013-01-11 | Release date: | 2013-05-15 | Last modified: | 2013-07-03 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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4IRJ
| Structure of the mouse CD1d-4ClPhC-alpha-GalCer-iNKT TCR complex | Descriptor: | 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, Antigen-presenting glycoprotein CD1d1, ... | Authors: | Nemcovic, M, Zajonc, D.M. | Deposit date: | 2013-01-14 | Release date: | 2013-08-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Enhanced TCR footprint by a novel glycolipid increases NKT-dependent tumor protection. J.Immunol., 191, 2013
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4IVV
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4K8V
| Structure of cyclic GMP-AMP Synthase (cGAS) | Descriptor: | Cyclic GMP-AMP synthase, ZINC ION | Authors: | Gao, P, Wu, Y, Patel, D.J. | Deposit date: | 2013-04-18 | Release date: | 2013-05-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cyclic [G(2',5')pA(3',5')p] is the metazoan second messenger produced by DNA-activated cyclic GMP-AMP synthase. Cell(Cambridge,Mass.), 153, 2013
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4ILC
| The GLIC pentameric ligand-gated ion channel in complex with sulfates | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | Authors: | Sauguet, L, Malherbe, L, Corringer, P.J, Delarue, M. | Deposit date: | 2012-12-29 | Release date: | 2013-02-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J., 32, 2013
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4J1H
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | Authors: | Kuglstatter, A, Stihle, M. | Deposit date: | 2013-02-01 | Release date: | 2013-05-01 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4IR7
| Crystal Structure of Mtb FadD10 in Complex with Dodecanoyl-AMP | Descriptor: | 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine, Long chain fatty acid CoA ligase FadD10, MAGNESIUM ION | Authors: | Liu, Z, Wang, F, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2013-01-14 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of Mycobacterium tuberculosis FadD10 protein reveal a new type of adenylate-forming enzyme. J.Biol.Chem., 288, 2013
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