5O3E
| Human Brd2(BD2) mutant in complex with Me-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5O39
| Human Brd2(BD2) mutant in complex with ME | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5O3F
| Human Brd2(BD2) mutant in complex with ET-Am1 | Descriptor: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5O38
| Human Brd2(BD2) mutant in free form | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol, Bromodomain-containing protein 2, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
5O3C
| Human Brd2(BD2) mutant in complex with 9-Me | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
7ALL
| A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT4683-S1_4) | Descriptor: | Arylsulfatase, CALCIUM ION, IODIDE ION, ... | Authors: | Sofia de Jesus Vaz Luis, A, Martens, E.C, Basle, A, Cartmell, A. | Deposit date: | 2020-10-06 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium. Nature, 598, 2021
|
|
5O3B
| Human Brd2(BD2) mutant in complex with AL | Descriptor: | Bromodomain-containing protein 2, methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | Authors: | Runcie, A.C, Chan, K.-H, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
7AN1
| A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1636-S1_20) | Descriptor: | Arylsulfatase, CALCIUM ION, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | Deposit date: | 2020-10-10 | Release date: | 2021-10-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium. Nature, 598, 2021
|
|
7ANB
| A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1622-S1_20) | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, N-acetylgalactosamine-6-sulfatase, ... | Authors: | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | Deposit date: | 2020-10-11 | Release date: | 2021-10-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium. Nature, 598, 2021
|
|
7ANA
| A single sulfatase is required for metabolism of colonic mucin O-glycans and intestinal colonization by a symbiotic human gut bacterium (BT1622-S1_20) | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose, ... | Authors: | Sofia de Jesus Vaz Luis, A, Basle, A, Martens, E.C, Cartmell, A. | Deposit date: | 2020-10-11 | Release date: | 2021-11-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A single sulfatase is required to access colonic mucin by a gut bacterium. Nature, 598, 2021
|
|
4EOH
| Crystal Structure of Human PL Kinase with bound Theophylline | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Pyridoxal Kinase, SODIUM ION, ... | Authors: | Safo, M.K, Gandhi, A.K, Musayev, F.N. | Deposit date: | 2012-04-14 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of human pyridoxal kinase in complex with the neurotoxins, ginkgotoxin and theophylline: insights into pyridoxal kinase inhibition. Plos One, 7, 2012
|
|
8SNB
| |
5O3D
| Human Brd2(BD2) mutant in complex with 9-ET | Descriptor: | (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, CHLORIDE ION, ... | Authors: | Chan, K.-H, Runcie, A.C, Ciulli, A. | Deposit date: | 2017-05-23 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. Chem Sci, 9, 2018
|
|
4EN4
| Crystal Structure of the Ternary Human PL Kinase-Ginkgotoxin-MgATP Complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Safo, M.K, Musayev, F.N, Gandhi, A.K. | Deposit date: | 2012-04-12 | Release date: | 2012-05-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures of human pyridoxal kinase in complex with the neurotoxins, ginkgotoxin and theophylline: insights into pyridoxal kinase inhibition. Plos One, 7, 2012
|
|
6NE9
| Bacteroides intestinalis acetyl xylan esterase (BACINT_01039) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Koropatkin, N.M, Pereira, G.V, Cann, I. | Deposit date: | 2018-12-17 | Release date: | 2019-12-25 | Last modified: | 2021-01-27 | Method: | X-RAY DIFFRACTION (1.738 Å) | Cite: | Degradation of complex arabinoxylans by human colonic Bacteroidetes Nat Commun, 2021
|
|
3N45
| Human FPPS complex with FBS_04 and zoledronic acid/MG2+ | Descriptor: | (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N5H
| Human fpps complex with NOV_304 | Descriptor: | 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N6K
| Human FPPS complex with NOV_823 | Descriptor: | 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-26 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N5J
| Human fpps complex with NOV_311 | Descriptor: | 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-25 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N46
| Human FPPS complex with NOV_980 and zoledronic acid/MG2+ | Descriptor: | (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N1W
| Human FPPS COMPLEX WITH FBS_02 | Descriptor: | (5-chloro-1-benzothiophen-3-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-17 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N1V
| Human FPPS COMPLEX WITH FBS_01 | Descriptor: | (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-17 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
3N49
| Human FPPS COMPLEX WITH NOV_292 | Descriptor: | FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION, naphtho[2,1-b]thiophen-1-ylacetic acid | Authors: | Rondeau, J.-M. | Deposit date: | 2010-05-21 | Release date: | 2010-08-18 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat.Chem.Biol., 6, 2010
|
|
6OZH
| |
6OZI
| |