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PDB: 351 results
4U3Z
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BU of 4u3z by Molmil
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
4U40
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BU of 4u40 by Molmil
Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4) Bound to AMPPNP
Descriptor: MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase kinase 4, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
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 (2.3 Å)
Cite:Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
to be published
4U42
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BU of 4u42 by Molmil
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
4U3Y
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BU of 4u3y by Molmil
Apo Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4)
Descriptor: DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase kinase 4
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 (1.45 Å)
Cite:Structural Plasticity and Kinase Activation in a Cohort of MAP4K4 Structures
to be published
4U41
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BU of 4u41 by Molmil
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
4U43
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BU of 4u43 by Molmil
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
4U44
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BU of 4u44 by Molmil
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
4U45
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BU of 4u45 by Molmil
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
1SF8
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BU of 1sf8 by Molmil
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:2024-10-30
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
2KVN
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BU of 2kvn by Molmil
Phi29 E-loop hairpin
Descriptor: RNA (5'-R(*GP*GP*UP*GP*AP*UP*UP*GP*AP*GP*UP*UP*CP*AP*CP*CP*A)-3')
Authors:Harris, S.M, Schroeder, S.J.
Deposit date:2010-03-19
Release date:2010-07-07
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Nuclear magnetic resonance structure of the prohead RNA E-loop hairpin.
Biochemistry, 49, 2010
6EJG
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BU of 6ejg by Molmil
CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT 4
Descriptor: CD81 antigen, SINGLE CHAIN FV FRAGMENT
Authors:Harris, S.F, Wong, A, Kuglstatter, A.
Deposit date:2017-09-21
Release date:2018-05-30
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Structure-Guided Combinatorial Engineering Facilitates Affinity and Specificity Optimization of Anti-CD81 Antibodies.
J. Mol. Biol., 430, 2018
5CEO
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BU of 5ceo by Molmil
DLK in complex with inhibitor 2-((6-(3,3-difluoropyrrolidin-1-yl)-4-(1-(oxetan-3-yl)piperidin-4-yl)pyridin-2-yl)amino)isonicotinonitrile
Descriptor: 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEN
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BU of 5cen by Molmil
Crystal structure of DLK (kinase domain)
Descriptor: Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEP
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BU of 5cep by Molmil
DLK in complex with inhibitor N-(1-isopropyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Descriptor: Mitogen-activated protein kinase kinase kinase 12, N-(5-piperidin-4-yl-1-propan-2-yl-pyrazol-3-yl)-4-(trifluoromethyl)pyridin-2-amine
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
5CEQ
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BU of 5ceq by Molmil
DLK in complex with inhibitor 2-((1-cyclopentyl-5-(1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-3-yl)amino)isonicotinonitrile
Descriptor: 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile, Mitogen-activated protein kinase kinase kinase 12
Authors:HARRIS, S.F, YIN, J.
Deposit date:2015-07-07
Release date:2015-10-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.911 Å)
Cite:Scaffold-Hopping and Structure-Based Discovery of Potent, Selective, And Brain Penetrant N-(1H-Pyrazol-3-yl)pyridin-2-amine Inhibitors of Dual Leucine Zipper Kinase (DLK, MAP3K12).
J.Med.Chem., 58, 2015
3M8P
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BU of 3m8p by Molmil
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
3M8Q
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BU of 3m8q by Molmil
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
2GIR
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BU of 2gir by Molmil
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
2GIQ
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BU of 2giq by Molmil
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
4IH5
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BU of 4ih5 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine, RNA-directed RNA polymerase
Authors:Harris, S.F, Ghate, M.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH6
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BU of 4ih6 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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BU of 4ih7 by Molmil
Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds
Descriptor: 3-(3-tert-butylphenyl)pyridin-2(1H)-one, RNA-directed RNA polymerase, ZINC ION
Authors:Harris, S.F, Wong, A.
Deposit date:2012-12-18
Release date:2013-07-03
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
2GFS
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BU of 2gfs by Molmil
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
3MF5
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BU of 3mf5 by Molmil
Hepatitis C virus polymerase NS5B (BK) with amide bioisostere thumb site inhibitor
Descriptor: 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid, GLYCEROL, RNA-directed RNA polymerase
Authors:Harris, S.F, Tavares, G, Ghate, M.
Deposit date:2010-04-01
Release date:2010-07-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cyclic amide bioisosterism: Strategic application to the design and synthesis of HCV NS5B polymerase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3FQL
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BU of 3fql by Molmil
Hepatitis C virus polymerase NS5B (CON1 1-570) with HCV-796 inhibitor
Descriptor: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL, RNA-directed RNA polymerase
Authors:Harris, S.F, Wong, A.
Deposit date:2009-01-07
Release date:2009-02-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009

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數據於2024-11-06公開中

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