6TX5
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6TX6
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6TXX
| CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH SAFit2 | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Fiegen, D, Draxler, S.W. | Deposit date: | 2020-01-14 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51. J.Med.Chem., 63, 2020
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4GJ9
| Crystal structure of renin in complex with GP055321 (compound 4) | Descriptor: | (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJA
| Crystal structure of renin in complex with NVP-AYL747 (compound 5) | Descriptor: | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJC
| Crystal structure of renin in complex with NVP-BCH965 (compound 9) | Descriptor: | (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GAM
| Complex structure of Methane monooxygenase hydroxylase and regulatory subunit | Descriptor: | FE (III) ION, Methane monooxygenase component A alpha chain, Methane monooxygenase component A beta chain, ... | Authors: | Lee, S.J, Lippard, S.J, Cho, U.-S. | Deposit date: | 2012-07-25 | Release date: | 2013-02-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.902 Å) | Cite: | Control of substrate access to the active site in methane monooxygenase. Nature, 494, 2013
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4GJE
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4FYI
| Crystal structure of rcl with 6-cyclopentyl-AMP | Descriptor: | Deoxyribonucleoside 5'-monophosphate N-glycosidase, N-cyclopentyladenosine 5'-(dihydrogen phosphate) | Authors: | Labesse, G, Padilla, A, Kaminski, P.A. | Deposit date: | 2012-07-04 | Release date: | 2013-01-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure of the oncoprotein Rcl bound to three nucleotide analogues. Acta Crystallogr.,Sect.D, 69, 2013
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4FZJ
| Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-06 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4G5F
| Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-17 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4GJF
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4GJ8
| Crystal structure of renin in complex with PKF909-724 (compound 3) | Descriptor: | (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GJG
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4GJD
| Crystal structure of renin in complex with NVP-BGQ311 (compound 12) | Descriptor: | (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | Authors: | Ostermann, N, Zink, F, Kroemer, M. | Deposit date: | 2012-08-09 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore. J.Med.Chem., 56, 2013
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4GR7
| The human W42R Gamma D-Crystallin Mutant Structure at 1.7A Resolution | Descriptor: | Gamma-crystallin D, PHOSPHATE ION | Authors: | Ji, F, Jung, J, Koharudin, L.M.I, Gronenborn, A.M. | Deposit date: | 2012-08-24 | Release date: | 2012-11-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The human W42R gamma D-crystallin mutant structure provides a link between congenital and age-related cataracts. J.Biol.Chem., 288, 2013
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4GPL
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4GUM
| Cystal structure of locked-trimer of human MIF | Descriptor: | CHLORIDE ION, Macrophage migration inhibitory factor | Authors: | Fan, C, Lolis, E. | Deposit date: | 2012-08-29 | Release date: | 2013-07-03 | Last modified: | 2020-11-18 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | MIF intersubunit disulfide mutant antagonist supports activation of CD74 by endogenous MIF trimer at physiologic concentrations. Proc.Natl.Acad.Sci.USA, 110, 2013
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4GWT
| Structure of racemic Pin1 WW domain cocrystallized with DL-malic acid | Descriptor: | (2S)-2-hydroxybutanedioic acid, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Mortenson, D.E, Yun, H.G, Gellman, S.H, Forest, K.T. | Deposit date: | 2012-09-03 | Release date: | 2013-10-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Evidence for small-molecule-mediated loop stabilization in the structure of the isolated Pin1 WW domain. Acta Crystallogr.,Sect.D, 69, 2013
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6HD4
| ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-10-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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6HD6
| ABL1 IN COMPLEX WITH COMPOUND6 AND IMATINIB (STI-571) | Descriptor: | 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, CHLORIDE ION, ... | Authors: | Cowan-Jacob, S.W. | Deposit date: | 2018-08-17 | Release date: | 2018-09-12 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1. J. Med. Chem., 61, 2018
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7LUH
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7LUJ
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6IL7
| Structure of Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit F (AhpF) C503A mutant | Descriptor: | SULFATE ION, Thioredoxin reductase/glutathione-related protein | Authors: | Toh, Y.K, Shin, J, Balakrishna, A.M, Eisenhaber, F, Eisenhaber, B, Gruber, G. | Deposit date: | 2018-10-17 | Release date: | 2019-05-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Effect of the additional cysteine 503 of vancomycin-resistant Enterococcus faecalis (V583) alkylhydroperoxide reductase subunit F (AhpF) and the mechanism of AhpF and subunit C assembling. Free Radic. Biol. Med., 138, 2019
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8COK
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