1SF8
| Crystal structure of the carboxy-terminal domain of htpG, the E. coli Hsp90 | Descriptor: | CHLORIDE ION, Chaperone protein htpG, NICKEL (II) ION | Authors: | Harris, S.F, Shiau, A.K, Agard, D.A. | Deposit date: | 2004-02-19 | Release date: | 2004-06-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The crystal structure of the carboxy-terminal dimerization domain of htpG, the Escherichia coli Hsp90, reveals a potential substrate binding site. Structure, 12, 2004
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1QQH
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5W5Q
| MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide) | Descriptor: | (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase kinase 4 | Authors: | Harris, S.F, Wu, P. | Deposit date: | 2017-06-15 | Release date: | 2018-06-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1). Acs Med.Chem.Lett., 10, 2019
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4U44
| MAP4K4 in complex with inhibitor (compound 16) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, Mitogen-activated protein kinase kinase kinase kinase 4, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2014-09-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4U3Z
| APO MAP4K4 T181E Phosphomimetic Mutant | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase kinase kinase kinase 4, SODIUM ION | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
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4U43
| MAP4K4 in complex with inhibitor (compound 6) | Descriptor: | Mitogen-activated protein kinase kinase kinase kinase 4, N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2014-09-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4U40
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4U42
| MAP4K4 T181E Mutant Bound to inhibitor compound 1 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
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3M8P
| HIV-1 RT with NNRTI TMC-125 | Descriptor: | 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
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3M8Q
| HIV-1 RT with AMINOPYRIMIDINE NNRTI | Descriptor: | 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A. | Deposit date: | 2010-03-18 | Release date: | 2010-05-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of piperidin-4-yl-aminopyrimidines as HIV-1 reverse transcriptase inhibitors. N-benzyl derivatives with broad potency against resistant mutant viruses. Bioorg.Med.Chem.Lett., 20, 2010
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3MF5
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6MYN
| Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7 | Descriptor: | (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | Authors: | Harris, S.F, Smith, M, Barker, J. | Deposit date: | 2018-11-01 | Release date: | 2019-08-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.744 Å) | Cite: | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1). Acs Med.Chem.Lett., 10, 2019
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9C4M
| Crystal Structure of A. baumannii GuaB dCBS with inhibitor G6 (3826) | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide | Authors: | Harris, S.F, Wu, P. | Deposit date: | 2024-06-04 | Release date: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Differential effects of inosine monophosphate dehydrogenase (IMPDH/GuaB) inhibition in Acinetobacter baumannii and Escherichia coli. J.Bacteriol., 2024
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4U3Y
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4U41
| MAP4K4 Bound to inhibitor compound 1 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2016-01-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures to be published
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4U45
| MAP4K4 in complex with inhibitor (compound 25) | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-07-23 | Release date: | 2014-09-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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8G4Y
| Structure of ZNRF3 ECD bound to peptide MK1-3.6.10 | Descriptor: | E3 ubiquitin-protein ligase ZNRF3, MK1-3.6.10 | Authors: | Harris, S.F, Wu, P. | Deposit date: | 2023-02-10 | Release date: | 2023-12-20 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Potent and selective binders of the E3 ubiquitin ligase ZNRF3 stimulate Wnt signaling and intestinal organoid growth. Cell Chem Biol, 31, 2024
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4OBQ
| MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2014-01-07 | Release date: | 2014-04-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization. J.Med.Chem., 57, 2014
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6VBN
| Crystal Structure of hTDO2 bound to inhibitor GNE1 | Descriptor: | 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase | Authors: | Harris, S.F, Oh, A. | Deposit date: | 2019-12-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors. Acs Med.Chem.Lett., 11, 2020
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6W4G
| Hepatitis C virus polymerase NS5B with RO inhibitor for SAR studies | Descriptor: | 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile, NS5B | Authors: | Harris, S.F. | Deposit date: | 2020-03-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization. J.Chem.Inf.Model., 60, 2020
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6O3I
| Crystal Structure of Human IDO1 bound to navoximod (NLG-919) | Descriptor: | Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol | Authors: | Harris, S.F, Oh, A. | Deposit date: | 2019-02-26 | Release date: | 2019-07-17 | Last modified: | 2019-08-07 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1. J.Med.Chem., 62, 2019
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2GFS
| P38 Kinase Crystal Structure in complex with RO3201195 | Descriptor: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | Authors: | Harris, S.F, Bertrand, J, Villasenor, A. | Deposit date: | 2006-03-23 | Release date: | 2006-04-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase J.Med.Chem., 49, 2006
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2GIR
| Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-1 inhibitor | Descriptor: | 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID, RNA-directed RNA polymerase | Authors: | Harris, S.F. | Deposit date: | 2006-03-29 | Release date: | 2007-04-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus. J.Virol., 80, 2006
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2GIQ
| Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor | Descriptor: | 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE, RNA-directed RNA polymerase | Authors: | Harris, S.F. | Deposit date: | 2006-03-29 | Release date: | 2007-04-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus. J.Virol., 80, 2006
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2GQ0
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