1KVY
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1KVX
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1G4C
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1MKT
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1HQ2
| CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E.COLI HPPK(R82A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.25 ANGSTROM RESOLUTION | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE, ACETATE ION, ... | Authors: | Blaszczyk, J, Ji, X. | Deposit date: | 2000-12-13 | Release date: | 2003-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Dynamic Roles of Arginine Residues 82 and 92 of Escherichia coli
6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase: Crystallographic
Studies Biochemistry, 42, 2003
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7JV8
| Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | Descriptor: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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7JV9
| Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | Authors: | Gibbons, P, Du, X. | Deposit date: | 2020-08-20 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
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5IC8
| Structure of UTP6 | Descriptor: | Putative uncharacterized protein | Authors: | Zhang, C, Ye, K. | Deposit date: | 2016-02-23 | Release date: | 2016-07-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Integrative structural analysis of the UTPB complex, an early assembly factor for eukaryotic small ribosomal subunits Nucleic Acids Res., 44, 2016
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7N7X
| Crystal structure of BCX7353(ORLADEYO) in complex with human plasma kallikrein serine protease domain at 2.1 angstrom resolution | Descriptor: | Orladeyo, PHOSPHATE ION, Plasma kallikrein light chain | Authors: | Krishnan, R, Yarlagadda, B.S, Kotian, P, Polach, K.J, Zhang, W. | Deposit date: | 2021-06-11 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.097 Å) | Cite: | Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE). J.Med.Chem., 64, 2021
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7N41
| Crystal structure of TagA with UDP-ManNAc | Descriptor: | (2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), N-acetylglucosaminyldiphosphoundecaprenol N-acetyl-beta-D-mannosaminyltransferase | Authors: | Martinez, O.E, Cascio, D, Clubb, R.T. | Deposit date: | 2021-06-03 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Insight into the molecular basis of substrate recognition by the wall teichoic acid glycosyltransferase TagA. J.Biol.Chem., 298, 2021
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7N93
| P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | Authors: | Mochalkin, I. | Deposit date: | 2021-06-16 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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7N91
| P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | Authors: | Mochalkin, I. | Deposit date: | 2021-06-16 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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1UNE
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1EQM
| CRYSTAL STRUCTURE OF BINARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE WITH ADENOSINE-5'-DIPHOSPHATE | Descriptor: | 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Xiao, B, Blaszczyk, J, Ji, X. | Deposit date: | 2000-04-05 | Release date: | 2001-04-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unusual conformational changes in 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase as revealed by X-ray crystallography and NMR. J.Biol.Chem., 276, 2001
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7YPZ
| Zafirlukast in complex with CRM1-Ran-RanBP1 | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | Authors: | Sun, Q, Lei, Y. | Deposit date: | 2022-08-05 | Release date: | 2023-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Searching for Novel Noncovalent Nuclear Export Inhibitors through a Drug Repurposing Approach. J.Med.Chem., 66, 2023
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1EX8
| CRYSTAL STRUCTURE OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE COMPLEXED WITH HP4A, THE TWO-SUBSTRATE-MIMICKING INHIBITOR | Descriptor: | 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN, 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE, CHLORIDE ION, ... | Authors: | Blaszczyk, J, Ji, X. | Deposit date: | 2000-05-01 | Release date: | 2001-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: synthesis and biochemical and crystallographic studies. J.Med.Chem., 44, 2001
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2I4X
| HIV-1 Protease I84V, L90M with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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1F9H
| CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI HPPK(R92A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.50 ANGSTROM RESOLUTION | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE, CHLORIDE ION, ... | Authors: | Blaszczyk, J, Ji, X. | Deposit date: | 2000-07-10 | Release date: | 2003-04-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Dynamic Roles of Arginine Residues 82 and 92 of Escherichia coli
6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase: Crystallographic
Studies Biochemistry, 42, 2003
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2I4W
| HIV-1 protease WT with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4D
| Crystal structure of WT HIV-1 protease with GS-8373 | Descriptor: | ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-21 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4V
| HIV-1 protease I84V, L90M with TMC126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4U
| HIV-1 protease with TMC-126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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4FZ3
| Crystal structure of SIRT3 in complex with acetyl p53 peptide coupled with 4-amino-7-methylcoumarin | Descriptor: | NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ZINC ION, ... | Authors: | Liu, D, Wu, J, Zhang, D, Chen, K, Jiang, H, Liu, H. | Deposit date: | 2012-07-06 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Mechanism Study of SIRT1 Activators that Promote the Deacetylation of Fluorophore-Labeled Substrate J.Med.Chem., 56, 2013
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8W9B
| CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, X, Ren, X, Zhong, W. | Deposit date: | 2023-09-05 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop. Structure, 2024
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8W9A
| CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | Descriptor: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Huang, X, Ren, X, Zhong, W. | Deposit date: | 2023-09-05 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop. Structure, 2024
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