4K48
| Structure of the Streptococcus pneumoniae leucyl-tRNA synthetase editing domain | Descriptor: | Leucine--tRNA ligase | Authors: | Hu, Q.H, Liu, R.J, Fang, Z.P, Zhang, J, Ding, Y.Y, Tan, M, Wang, M, Pan, W, Zhou, H.C, Wang, E.D. | Deposit date: | 2013-04-12 | Release date: | 2013-09-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery of a potent benzoxaborole-based anti-pneumococcal agent targeting leucyl-tRNA synthetase Sci Rep, 3, 2013
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5X02
| Crystal structure of the FLT3 kinase domain bound to the inhibitor FF-10101 | Descriptor: | N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide, Receptor-type tyrosine-protein kinase FLT3, SULFATE ION | Authors: | Fujikawa, N, Hirano, D, Takasaki, M, Terada, D, Hagiwara, S, Park, S.-Y, Sugiyama, K. | Deposit date: | 2017-01-19 | Release date: | 2018-01-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.401 Å) | Cite: | A novel irreversible FLT3 inhibitor, FF-10101, shows excellent efficacy against AML cells withFLT3mutations. Blood, 131, 2018
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5HLN
| X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHIR99021, Glycogen synthase kinase-3 beta, ... | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | Deposit date: | 2016-01-15 | Release date: | 2016-05-25 | Last modified: | 2016-07-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects. Acs Chem.Biol., 11, 2016
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5WYE
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5VQS
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5HSM
| CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MARR FAMILY PROTEIN RV2887 | Descriptor: | SULFATE ION, Uncharacterized HTH-type transcriptional regulator Rv2887 | Authors: | Gao, Y.R, Li, D.F, Wang, D.C, Bi, L.J. | Deposit date: | 2016-01-26 | Release date: | 2017-02-01 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural analysis of the regulatory mechanism of MarR protein Rv2887 in M. tuberculosis Sci Rep, 7, 2017
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5X80
| CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MARR FAMILY PROTEIN RV2887 COMPLEX WITH SALICYLIC ACID | Descriptor: | 2-HYDROXYBENZOIC ACID, SULFATE ION, Uncharacterized HTH-type transcriptional regulator Rv2887 | Authors: | Gao, Y.R, Li, D.F, Wang, D.C, Bi, L.J. | Deposit date: | 2017-02-28 | Release date: | 2017-08-09 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural analysis of the regulatory mechanism of MarR protein Rv2887 in M. tuberculosis Sci Rep, 7, 2017
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5X6Q
| Crystal structure of Pseudomonas fluorescens KMO in complex with Ro 61-8048 | Descriptor: | 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase | Authors: | Kim, H.T, Hwang, K.Y. | Deposit date: | 2017-02-23 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Structural Basis for Inhibitor-Induced Hydrogen Peroxide Production by Kynurenine 3-Monooxygenase Cell Chem Biol, 25, 2018
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4HFR
| Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017. | Descriptor: | Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid | Authors: | Ogg, D.J, Gerhardt, S, Hargreaves, D. | Deposit date: | 2012-10-05 | Release date: | 2012-10-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Discovery of a Potent, Selective, and Orally Bioavailable Acidic 11 -Hydroxysteroid Dehydrogenase Type 1 (11 -HSD1) Inhibitor: Discovery of 2-[(3S)-1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic Acid (AZD4017) J.Med.Chem., 55, 2012
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5HV2
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4GV2
| Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0354 | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | Deposit date: | 2012-08-30 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013
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5HNI
| CRYSTAL STRUCTURE OF CMET WT with compound 3 | Descriptor: | Hepatocyte growth factor receptor, methyl (6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1H-benzimidazol-2-yl)carbamate | Authors: | Vallee, F, Houtmann, J. | Deposit date: | 2016-01-18 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
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4GV4
| Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0328 | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | Deposit date: | 2012-08-30 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013
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5HO6
| CRYSTAL STRUCTURE OF CMET IN COMPLEX WITH CMPD. | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | Authors: | Vallee, F, Houtmann, J. | Deposit date: | 2016-01-19 | Release date: | 2016-11-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844). J.Med.Chem., 59, 2016
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5XE1
| Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with INCB14943 | Descriptor: | 4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Xu, J, Wu, U, Liu, J. | Deposit date: | 2017-03-31 | Release date: | 2017-05-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943 Biochem. Biophys. Res. Commun., 487, 2017
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5XFT
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4H5D
| Crystal structure of human FPPS in ternary complex with YS0470 and inorganic pyrophosphate | Descriptor: | Farnesyl pyrophosphate synthase, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Park, J, Lin, Y.-S, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2012-09-18 | Release date: | 2012-12-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Ternary complex structures of human farnesyl pyrophosphate synthase bound with a novel inhibitor and secondary ligands provide insights into the molecular details of the enzyme's active site closure. Bmc Struct.Biol., 12, 2012
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5H9P
| Crystal Structure of Human Galectin-3 CRD in Complex with TD139 | Descriptor: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, Galectin-3 | Authors: | Hsieh, T.J, Lin, H.Y, Lin, C.H. | Deposit date: | 2015-12-29 | Release date: | 2016-06-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors Sci Rep, 6, 2016
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5SXD
| Crystal Structure of PI3Kalpha in complex with fragment 22 | Descriptor: | 2-methoxybenzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SW8
| Crystal structure of PI3Kalpha in complex with fragments 7 and 11 | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, 2H-indazol-5-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SWP
| Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 | Descriptor: | 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-08 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.41 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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5SX5
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5T0L
| Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF and 5-(4-(3,4-dichlorophenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-15) | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine, ... | Authors: | Thomas, S.B, Chen, Z, Lu, H, Li, Y. | Deposit date: | 2016-08-16 | Release date: | 2016-09-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design. ACS Med Chem Lett, 7, 2016
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5SXB
| Crystal Structure of PI3Kalpha in complex with fragment 23 | Descriptor: | ISATOIC ANHYDRIDE, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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4KMD
| Crystal structure of Sufud60-Gli1p | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, Sufu, ... | Authors: | Zhang, Y, Qi, X, Zhang, Z, Wu, G. | Deposit date: | 2013-05-08 | Release date: | 2013-11-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural insight into the mutual recognition and regulation between Suppressor of Fused and Gli/Ci. Nat Commun, 4, 2013
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