2OV3
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2OV1
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6MV8
| LDHA structure in complex with inhibitor 14 | Descriptor: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | Deposit date: | 2018-10-24 | Release date: | 2019-10-30 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published
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6MVA
| LDHA structure in complex with inhibitor 14 | Descriptor: | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | Deposit date: | 2018-10-24 | Release date: | 2019-10-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase To Be Published
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1PQ4
| Crystal structure of ZnuA | Descriptor: | ZINC ION, periplasmic binding protein component of an ABC type zinc uptake transporter | Authors: | Banerjee, S, Wei, B, Bhattacharyya-Pakrasi, M, Pakrasi, H.B, Smith, T.J. | Deposit date: | 2003-06-17 | Release date: | 2003-11-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Determinants of Metal Specificity in the Zinc Transport Protein ZnuA from Synechocystis 6803. J.Mol.Biol., 333, 2003
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6AY2
| Structure of CathB with covalently linked Compound 28 | Descriptor: | Cathepsin B, N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide | Authors: | Kiefer, J.R, Steinbacher, S. | Deposit date: | 2017-09-07 | Release date: | 2017-12-27 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Peptidomimetic Antibody-Drug Conjugate Linkers with Enhanced Protease Specificity. J. Med. Chem., 61, 2018
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6BB1
| Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BB2
| Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BAG
| Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-12 | Release date: | 2018-10-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BB0
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6BAZ
| Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | Authors: | Ultsch, M, Eigenbrot, C. | Deposit date: | 2017-10-16 | Release date: | 2018-10-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase To Be Published
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6BAD
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6BAX
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7WID
| Crystal structure of Staphylococcus aureus ClpP in complex with ZG180 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2022-01-03 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7WH5
| Crystal structure of human ClpP in complex with ZG180 | Descriptor: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2021-12-29 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7XBZ
| Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, ... | Authors: | Wei, B.Y, Gan, J.H, Yang, C.-G. | Deposit date: | 2022-03-22 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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7WGS
| Structure of ClpP from Staphylococcus aureus in complex with (S)-ZG197 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit | Authors: | Yang, C.-G, Gan, J.H. | Deposit date: | 2021-12-28 | Release date: | 2022-11-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Anti-infective therapy using species-specific activators of Staphylococcus aureus ClpP. Nat Commun, 13, 2022
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4EZK
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4EZL
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4EZJ
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4MXM
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3TL5
| Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | Descriptor: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Wiesmann, C. | Deposit date: | 2011-08-29 | Release date: | 2011-11-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.788 Å) | Cite: | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer. J.Med.Chem., 54, 2011
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3UDN
| Crystal Structure of BACE with Compound 9 | Descriptor: | 1,2-ETHANEDIOL, 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDY
| Crystal Structure of BACE with Compound 11 | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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3UDK
| Crystal Structure of BACE with Compound 6 | Descriptor: | 1,2-ETHANEDIOL, Beta-secretase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J. | Deposit date: | 2011-10-28 | Release date: | 2012-04-18 | Last modified: | 2018-04-04 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design. J.Med.Chem., 55, 2012
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