5KGS
| Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one | Descriptor: | 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Maize, K.M, Aldrich, C.C, Finzel, B.C. | Deposit date: | 2016-06-13 | Release date: | 2017-06-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. J. Med. Chem., 60, 2017
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5KGT
| Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone | Descriptor: | 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Maize, K.M, Divakaran, A, Aldrich, C.C, Finzel, B.C. | Deposit date: | 2016-06-13 | Release date: | 2017-06-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. J. Med. Chem., 60, 2017
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5KM4
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5KLZ
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5KM5
| Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) triciribine 5'-monoposphate catalytic product complex | Descriptor: | 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine, CHLORIDE ION, Histidine triad nucleotide-binding protein 2, ... | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-06-26 | Release date: | 2017-06-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides. Mol. Pharm., 14, 2017
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5KM9
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5KM1
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5KMA
| Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Trp phosphoramidate substrate complex | Descriptor: | CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-06-26 | Release date: | 2017-06-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides. Mol. Pharm., 14, 2017
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5KM3
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5KMB
| Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex | Descriptor: | CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~ {S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-06-26 | Release date: | 2017-06-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides. Mol. Pharm., 14, 2017
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5KM6
| Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex | Descriptor: | Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-06-26 | Release date: | 2017-06-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides. Mol. Pharm., 14, 2017
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5KM2
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5KM8
| Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) Cidofovir complex | Descriptor: | ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-06-26 | Release date: | 2017-06-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides. Mol. Pharm., 14, 2017
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5KLY
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5KM0
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4INC
| Human Histidine Triad Nucleotide Binding Protein 2 | Descriptor: | CHLORIDE ION, Histidine triad nucleotide-binding protein 2, mitochondrial | Authors: | Maize, K.M, Wagner, C.R, Finzel, B.C. | Deposit date: | 2013-01-04 | Release date: | 2013-05-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Structural characterization of human histidine triad nucleotide-binding protein 2, a member of the histidine triad superfamily. Febs J., 280, 2013
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4PKS
| Anthrax toxin lethal factor with bound small molecule inhibitor 11 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Lethal factor, ... | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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4PKR
| Anthrax toxin lethal factor with bound small molecule inhibitor 10 | Descriptor: | CHLORIDE ION, GLYCEROL, Lethal factor, ... | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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7RN8
| Crystal structure of caspase-3 with inhibitor Ac-VD(Orn)VD-CHO | Descriptor: | Ac-VD(Orn)VD-CHO, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | McCue, W, Finzel, B.C. | Deposit date: | 2021-07-29 | Release date: | 2022-01-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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4PKU
| Anthrax toxin lethal factor with bound small molecule inhibitor 15 | Descriptor: | Lethal factor, N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ZINC ION | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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4PKW
| Anthrax toxin lethal factor with bound small molecule inhibitor GM6001 | Descriptor: | 1,2-ETHANEDIOL, 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE, GLYCEROL, ... | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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4PKQ
| Anthrax toxin lethal factor with bound zinc | Descriptor: | 1,2-ETHANEDIOL, Lethal factor, TRIETHYLENE GLYCOL, ... | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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4PKV
| Anthrax toxin lethal factor with bound small molecule inhibitor 16 | Descriptor: | Lethal factor, N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide, ZINC ION | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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4PKT
| Anthrax toxin lethal factor with bound small molecule inhibitor 13 | Descriptor: | Lethal factor, N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide, ZINC ION | Authors: | Maize, K.M, De la Mora, T, Finzel, B.C. | Deposit date: | 2014-05-15 | Release date: | 2014-11-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding. Acta Crystallogr.,Sect.D, 70, 2014
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7SEO
| Crystal Structure of Caspase-3 with Peptide Inhibitor Ac-VDV(DAB)D-CHO | Descriptor: | ACE-VAL-ASP-VAL-DAB-ASP, Caspase-3 subunit p12, Caspase-3 subunit p17 | Authors: | Fuller, J.L, Finzel, B.C. | Deposit date: | 2021-09-30 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Structure-Based Design and Biological Evaluation of Novel Caspase-2 Inhibitors Based on the Peptide AcVDVAD-CHO and the Caspase-2-Mediated Tau Cleavage Sequence YKPVD314. Acs Pharmacol Transl Sci, 5, 2022
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