1Q2P
| SHV-1 class A beta-lactamase complexed with penem WAY185229 | Descriptor: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, beta-lactamase SHV-1 | Authors: | Nukaga, M, Venkatesan, A.M, Mansour, T.S, Hujer, A, Bonomo, R.A, Knox, J.R. | Deposit date: | 2003-07-25 | Release date: | 2004-09-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates J.Med.Chem., 47, 2004
|
|
1PQS
| Solution structure of the C-terminal OPCA domain of yCdc24p | Descriptor: | Cell division control protein 24 | Authors: | Leitner, D, Wahl, M, Labudde, D, Diehl, A, Schmieder, P, Pires, J.R, Fossi, M, Leidert, M, Krause, G, Oschkinat, H. | Deposit date: | 2003-06-19 | Release date: | 2003-07-01 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | The solution structure of an N-terminally truncated version of the yeast CDC24p PB1 domain shows a different beta-sheet topology. Febs Lett., 579, 2005
|
|
6BLN
| BTK complex with compound 13 | Descriptor: | GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ... | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-10 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
5ULO
| Crystal Structure of 14-3-3 zeta in Complex with a Serine 124-phosphorylated TBC1D7 peptide | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein zeta/delta, L-PROLINAMIDE, ... | Authors: | DONG, A, HU, J, MADIGAN, J, WALKER, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, TONG, Y, Structural Genomics Consortium (SGC) | Deposit date: | 2017-01-25 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Crystal Structure of 14-3-3 zeta in Complex with a Serine 124-phosphorylated TBC1D7 peptide to be published
|
|
5V1U
| TbiB1 in Complex with the TbiA(beta) Leader Peptide | Descriptor: | TbiA(beta) Thr(-5)Glu Leader, TbiB1, ZINC ION | Authors: | Chekan, J.R, Nair, S.K. | Deposit date: | 2017-03-02 | Release date: | 2018-09-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.052 Å) | Cite: | Steric complementarity directs sequence promiscuous leader binding in RiPP biosynthesis. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
1Q0S
| Binary Structure of T4DAM with AdoHcy | Descriptor: | DNA adenine methylase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Yang, Z, Horton, J.R, Zhou, L, Zhang, X.J, Dong, A, Zhang, X, Schlagman, S.L, Kossykh, V, Hattman, S, Cheng, X. | Deposit date: | 2003-07-17 | Release date: | 2003-09-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the bacteriophage T4 DNA adenine methyltransferase Nat.Struct.Biol., 10, 2003
|
|
1PZO
| TEM-1 Beta-Lactamase in Complex with a Novel, Core-Disrupting, Allosteric Inhibitor | Descriptor: | Beta-lactamase TEM, N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE | Authors: | Horn, J.R, Shoichet, B.K. | Deposit date: | 2003-07-14 | Release date: | 2004-03-09 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric inhibition through core disruption. J.Mol.Biol., 336, 2004
|
|
5UMS
| |
1PZP
| |
5UMV
| |
1ONH
| GC1 beta-lactamase with a penem inhibitor | Descriptor: | 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID, GLYCEROL, class C beta-lactamase | Authors: | Nukaga, M, Nukaga, K, Knox, J.R. | Deposit date: | 2003-02-27 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate Biochemistry, 42, 2003
|
|
5UOT
| |
5TBV
| Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with tubercidin | Descriptor: | '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase, ... | Authors: | Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M. | Deposit date: | 2016-09-13 | Release date: | 2017-10-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase To Be Published
|
|
5TF8
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dTTP | Descriptor: | Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, THYMIDINE-5'-TRIPHOSPHATE | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | Deposit date: | 2016-09-24 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
|
|
5TFJ
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dCTP | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | Authors: | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | Deposit date: | 2016-09-25 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
|
|
5T7F
| PI3Kdelta in complex with the inhibitor GS-643624 | Descriptor: | 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Somoza, J.R, Villasenor, A. | Deposit date: | 2016-09-04 | Release date: | 2016-12-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Discovery of GS-9901: A Potent, Selective and Metabolically Stable Inhibitor of PI3Kd To Be Published
|
|
5TBU
| Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with Hypoxanthine | Descriptor: | DIMETHYL SULFOXIDE, HYPOXANTHINE, Purine nucleoside phosphorylase | Authors: | Faheem, M, Torini, J.R, Romanello, L, Brandao-Neto, J, Pereira, H.M. | Deposit date: | 2016-09-13 | Release date: | 2017-10-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The molecular structure of Schistosoma mansoni PNP isoform 2 provides insights into the nucleoside selectivity of PNPs. PLoS ONE, 13, 2018
|
|
1OS7
| Crystal structure of TauD with iron, alpha-ketoglutarate and Taurine bound at pH 7.5 | Descriptor: | 2-AMINOETHANESULFONIC ACID, 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent taurine dioxygenase, ... | Authors: | O'Brien, J.R, Schuller, D.J, Yang, V.S, Dillard, B.D, Lanzilotta, W.N. | Deposit date: | 2003-03-18 | Release date: | 2003-09-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Substrate-Induced Conformational Changes in Escherichia coli Taurine/alpha-Ketoglutarate Dioxygenase and Insight Into the Oligomeric Structure Biochemistry, 42, 2003
|
|
6BKE
| BTK complex with compound 10 | Descriptor: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | Deposit date: | 2017-11-08 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
6BIK
| BTK complex with compound 7 | Descriptor: | 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ... | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-02 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.901 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
1O2I
| Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors J.Mol.Biol., 329, 2003
|
|
1O2N
| Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | Deposit date: | 2003-03-06 | Release date: | 2003-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors J.Mol.Biol., 329, 2003
|
|
6BKH
| BTK complex with compound 11 | Descriptor: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-08 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.792 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
|
|
1O2U
| Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE, BETA-TRYPSIN, CALCIUM ION | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|
1O32
| Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE, BETA-TRYPSIN, CALCIUM ION | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. | Deposit date: | 2003-03-06 | Release date: | 2003-09-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease
inhibitors. J.Mol.Biol., 329, 2003
|
|