4M2X
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4M3D
| Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M4V
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4M7F
| Crystal structure of tetrameric fibrinogen-like recognition domain of FIBCD1 with bound ManNAc | Descriptor: | 2-acetamido-2-deoxy-alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Shrive, A.K, Greenhough, T.J, Holmskov, U. | Deposit date: | 2013-08-12 | Release date: | 2013-12-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of the Tetrameric Fibrinogen-like Recognition Domain of Fibrinogen C Domain Containing 1 (FIBCD1) Protein. J.Biol.Chem., 289, 2014
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4M9P
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4M6H
| Structure of the reduced, metal-free form of Mycobacterium tuberculosis peptidoglycan amidase Rv3717 | Descriptor: | Peptidoglycan Amidase Rv3717 | Authors: | Prigozhin, D.M, Mavrici, D, Huizar, J.P, Vansell, H.J, Alber, T, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2013-08-09 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.194 Å) | Cite: | Structural and Biochemical Analyses of Mycobacterium tuberculosis N-Acetylmuramyl-L-alanine Amidase Rv3717 Point to a Role in Peptidoglycan Fragment Recycling. J.Biol.Chem., 288, 2013
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4M76
| Integrin I domain of complement receptor 3 in complex with C3d | Descriptor: | Complement C3, Integrin alpha-M, NICKEL (II) ION | Authors: | Bajic, G, Yatime, L, Vorup-Jensen, T, Andersen, G.R. | Deposit date: | 2013-08-12 | Release date: | 2013-10-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Structural insight on the recognition of surface-bound opsonins by the integrin I domain of complement receptor 3. Proc.Natl.Acad.Sci.USA, 110, 2013
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4MEQ
| Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine ligand | Descriptor: | 1,2-ETHANEDIOL, 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-08-27 | Release date: | 2013-09-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening. J.Med.Chem., 56, 2013
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4M97
| Calcium-Dependent Protein Kinase 1 from Neospora caninum | Descriptor: | Calmodulin-like domain protein kinase isoenzyme gamma, related | Authors: | Merritt, E.A. | Deposit date: | 2013-08-14 | Release date: | 2013-10-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy. Plos One, 9, 2014
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4MAI
| Structure of Aspergillus oryzae AA11 Lytic Polysaccharide Monooxygenase with Cu(I) | Descriptor: | 1,2-ETHANEDIOL, AA11 Lytic Polysaccharide Monooxygenase, CHLORIDE ION, ... | Authors: | Hemsworth, G.R, Henrissat, B, Walton, P.H, Davies, G.J. | Deposit date: | 2013-08-16 | Release date: | 2013-12-18 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and characterization of a new family of lytic polysaccharide monooxygenases. Nat.Chem.Biol., 10, 2014
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4MAR
| Crystal structure of purine nucleoside phosphorylase from Meiothermus ruber DSM 1279 complexed with sulfate. | Descriptor: | MAGNESIUM ION, Purine nucleoside phosphorylase DeoD-type, SULFATE ION | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-08-16 | Release date: | 2013-10-09 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Crystal structure of purine nucleoside phosphorylase from Meiothermus ruber DSM 1279 complexed with sulfate. To be Published
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4MDG
| Closo Carborane Carbonic Anhydrase Inhibitor | Descriptor: | 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, ZINC ION | Authors: | Brynda, J, Mader, P, Rezacova, P. | Deposit date: | 2013-08-22 | Release date: | 2014-01-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Carborane-based carbonic anhydrase inhibitors. Angew.Chem.Int.Ed.Engl., 52, 2013
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4LP5
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4LSR
| Crystal structure of broadly and potently neutralizing antibody VRC-CH31 in complex with HIV-1 clade A/E stran 93TH057 gp120 with LOOP D and Loop V5 from clade A strain KER_2018_11 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 WITH LOOP D AND V5 FROM STRAIN ker_2018_11, HEAVY CHAIN OF ANTIBODY VRC-CH31, ... | Authors: | Zhou, T, Moquin, S, Kwong, P.D. | Deposit date: | 2013-07-23 | Release date: | 2013-08-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Multidonor Analysis Reveals Structural Elements, Genetic Determinants, and Maturation Pathway for HIV-1 Neutralization by VRC01-Class Antibodies. Immunity, 39, 2013
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4LSQ
| Crystal structure of broadly and potently neutralizing antibody VRC-CH31 in complex with HIV-1 clade A/E gp120 93TH057 with LOOP D and Loop V5 from clade A strain 3415_v1_c1 | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, ... | Authors: | Zhou, T, Moquin, S, Kwong, P.D. | Deposit date: | 2013-07-23 | Release date: | 2013-08-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Multidonor Analysis Reveals Structural Elements, Genetic Determinants, and Maturation Pathway for HIV-1 Neutralization by VRC01-Class Antibodies. Immunity, 39, 2013
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4LV6
| Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C | Descriptor: | 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide, CALCIUM ION, GTPase KRas, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-26 | Release date: | 2013-11-27 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4LW8
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4LYJ
| Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-07-31 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.927 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4LZG
| Binary complex of human DNA Polymerase Mu with DNA | Descriptor: | CHLORIDE ION, DNA-directed DNA/RNA polymerase mu, GLYCEROL, ... | Authors: | Moon, A.F, Pryor, J.M, Ramsden, D.A, Kunkel, T.A, Bebenek, K, Pedersen, L.C. | Deposit date: | 2013-07-31 | Release date: | 2014-02-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Sustained active site rigidity during synthesis by human DNA polymerase mu. Nat.Struct.Mol.Biol., 21, 2014
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4LYS
| Crystal Structure of BRD4(1) bound to Colchiceine | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide, SODIUM ION | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | Deposit date: | 2013-07-31 | Release date: | 2014-01-15 | Last modified: | 2014-01-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZA
| Crystal structure of adenine phosphoribosyltransferase from Thermoanaerobacter pseudethanolicus ATCC 33223, NYSGRC Target 029700. | Descriptor: | Adenine phosphoribosyltransferase, CHLORIDE ION | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Hillerich, B, Gizzi, A, Garforth, S, Kar, A, Chan, M.K, Lafluer, J, Patel, H, Matikainen, B, Chamala, S, Lim, S, Celikgil, A, Villegas, G, Evans, B, Love, J, Fiser, A, Khafizov, K, Seidel, R, Bonanno, J.B, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-07-31 | Release date: | 2013-08-14 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal structure of adenine phosphoribosyltransferase from Thermoanaerobacter pseudethanolicus ATCC 33223, NYSGRC Target 029700. To be Published
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4M2P
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4M3E
| Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.109 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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4M1O
| Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, K-Ras GTPase, N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide | Authors: | Ostrem, J.M, Peters, U, Sos, M.L, Wells, J.A, Shokat, K.M. | Deposit date: | 2013-08-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.571 Å) | Cite: | K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. Nature, 503, 2013
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4M3G
| Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | Descriptor: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide, HTH-type transcriptional regulator EthR | Authors: | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | Deposit date: | 2013-08-06 | Release date: | 2014-06-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches. J.Med.Chem., 57, 2014
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