4KZB
 
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 50 (N-(methylsulfonyl)-N-phenyl-alanine) | | Descriptor: | Beta-lactamase, N-(methylsulfonyl)-N-phenyl-D-alanine, N-(methylsulfonyl)-N-phenyl-L-alanine | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZ4
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 60 (2-[(propylsulfonyl)amino]benzoic acid) | | Descriptor: | 2-[(propylsulfonyl)amino]benzoic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZ8
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione) | | Descriptor: | 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
2JM8
 | | R21A Spc-SH3 free | | Descriptor: | Spectrin alpha chain, brain | | Authors: | van Nuland, N.A.J, Casares, S, Ab, E, Eshuis, H, Lopez-Mayorga, O, Conejero-Lara, F. | | Deposit date: | 2006-10-25 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding the determinants of binding affinity by comparison with Abl-SH3
Bmc Struct.Biol., 7, 2007
|
|
2JM9
 | | R21A Spc-SH3 bound | | Descriptor: | Spectrin alpha chain, brain | | Authors: | van Nuland, N.A.J, Casares, S, Ab, E, Eshuis, H, Lopez-Mayorga, O, Conejero-Lara, F. | | Deposit date: | 2006-10-25 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding the determinants of binding affinity by comparison with Abl-SH3
Bmc Struct.Biol., 7, 2007
|
|
2JMA
 | | R21A Spc-SH3:P41 complex | | Descriptor: | P41 peptide, Spectrin alpha chain, brain | | Authors: | van Nuland, N.A.J, Casares, S, Ab, E, Eshuis, H, Lopez-Mayorga, O, Conejero-Lara, F. | | Deposit date: | 2006-10-25 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | The high-resolution NMR structure of the R21A Spc-SH3:P41 complex: Understanding the determinants of binding affinity by comparison with Abl-SH3
Bmc Struct.Biol., 7, 2007
|
|
2JER
 | |
4BE1
 | | PFV intasome with inhibitor XZ-116 | | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one, ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
|
|
4BDY
 | | PFV intasome with inhibitor XZ-89 | | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione, ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
|
|
4BE2
 | | PFV intasome with inhibitor XZ-259 | | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND) *AP*CP*A)-3', 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide, ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
|
|
4BDZ
 | | PFV intasome with inhibitor XZ-90 | | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one, ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
|
|
4BE0
 | | PFV intasome with inhibitor XZ-115 | | Descriptor: | 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione, ... | | Authors: | Hare, S, Cherepanov, P. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
|
|
4KZ6
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 13 ((2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid) | | Descriptor: | (2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZA
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 48 (3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid) | | Descriptor: | 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZ7
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid) | | Descriptor: | (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZ9
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 41 ((4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol) | | Descriptor: | (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol, Beta-lactamase, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
4KZ5
 | | Crystal structure of AmpC beta-lactamase in complex with fragment 5 (N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine) | | Descriptor: | Beta-lactamase, N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine, PHOSPHATE ION | | Authors: | Eidam, O, Barelier, S, Fish, I, Shoichet, B.K. | | Deposit date: | 2013-05-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Increasing chemical space coverage by combining empirical and computational fragment screens.
Acs Chem.Biol., 9, 2014
|
|
2F2V
 | | alpha-spectrin SH3 domain A56G mutant | | Descriptor: | FORMIC ACID, Spectrin alpha chain, brain | | Authors: | Camara-Artigas, A, Conejero-Lara, F, Casares, S, Lopez-Mayorga, O, Vega, C. | | Deposit date: | 2005-11-18 | | Release date: | 2006-10-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cooperative propagation of local stability changes from low-stability and high-stability regions in a SH3 domain
Proteins, 67, 2007
|
|
2F2W
 | | alpha-spectrin SH3 domain R21A mutant | | Descriptor: | SULFATE ION, Spectrin alpha chain, brain | | Authors: | Camara-Artigas, A, Conejero-Lara, F, Casares, S, Lopez-Mayorga, O, Vega, C. | | Deposit date: | 2005-11-18 | | Release date: | 2006-10-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Cooperative propagation of local stability changes from low-stability and high-stability regions in a SH3 domain
Proteins, 67, 2007
|
|
2F2X
 | | alpha-spectrin SH3 domain R21G mutant | | Descriptor: | SULFATE ION, Spectrin alpha chain, brain | | Authors: | Camara-Artigas, A, Conejero-Lara, F, Casares, S, Lopez-Mayorga, O, Vega, C. | | Deposit date: | 2005-11-18 | | Release date: | 2006-10-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cooperative propagation of local stability changes from low-stability and high-stability regions in a SH3 domain
Proteins, 67, 2007
|
|
6TOV
 | | Crystal Structure of Teicoplanin Aglycone | | Descriptor: | DIMETHYL SULFOXIDE, Teicoplanin Aglycone | | Authors: | Belviso, B.D, Carrozzini, B, Caliandro, R, Altomare, C.D, Bolognino, I, Cellamare, S. | | Deposit date: | 2019-12-12 | | Release date: | 2020-01-15 | | Last modified: | 2022-01-19 | | Method: | X-RAY DIFFRACTION (0.767 Å) | | Cite: | Enantiomeric Separation and Molecular Modelling of Bioactive 4-Aryl-3,4-dihydropyrimidin-2(1H)-one Ester Derivatives on Teicoplanin-Based Chiral Stationary Phase
Separations, 2022
|
|
2QU0
 | | Crystal structure determination of sheep methemoglobin at 2.7 Angstrom resolution | | Descriptor: | Hemoglobin subunit alpha-1/2, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Neelagandan, K, Sathya Moorthy, Pon, Balasubramanian, M, Sundaresan, S, Ponnuswamy, M.N. | | Deposit date: | 2007-08-03 | | Release date: | 2008-08-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure determination of sheep(Ovis aries) methemoglobin at 2.7 angstrom resolution
To be Published
|
|
2QMB
 | |
4V7N
 | | Glycocyamine kinase, beta-beta homodimer from marine worm Namalycastis sp., with transition state analog Mg(II)-ADP-NO3-glycocyamine. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GUANIDINO ACETATE, Glycocyamine kinase beta chain, ... | | Authors: | Lim, K, Pullalarevu, S, Herzberg, O. | | Deposit date: | 2009-12-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the mechanism and substrate specificity of glycocyamine kinase, a phosphagen kinase family member.
Biochemistry, 49, 2010
|
|
2R80
 | | Pigeon Hemoglobin (OXY form) | | Descriptor: | Hemoglobin subunit alpha-A, Hemoglobin subunit beta, OXYGEN MOLECULE, ... | | Authors: | Ponnuswamy, M.N, Packianathan, C, Sundaresan, S, Neelagandan, K, Palani, K, Muller, J.J, Heinemann, U. | | Deposit date: | 2007-09-10 | | Release date: | 2008-09-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | X-ray crystal structure analysis of Hemolgobin from Pigeon (Columba Livia) at 1.44 angstrom
To be Published
|
|
