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3HGY
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BU of 3hgy by Molmil
Crystal Structure of CmeR Bound to Taurocholic Acid
分子名称: CmeR, TAUROCHOLIC ACID
著者Routh, M.D, Yang, F.
登録日2009-05-14
公開日2010-06-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.416 Å)
主引用文献Structural basis for anionic ligand recognition by multidrug binding proteins: crystal structures of CmeR-bile acid complexes
To be Published
5IUT
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BU of 5iut by Molmil
STRUCTURE OF P450 2B4 F202W MUTANT
分子名称: 3,6,9,12,15,18-hexaoxahexacosan-1-ol, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE
著者Jang, H.-H, Halpert, J.R, Shah, M.B.
登録日2016-03-18
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Effect of detergent binding on cytochrome P450 2B4 structure as analyzed by X-ray crystallography and deuterium-exchange mass spectrometry.
Biophys.Chem., 216, 2016
3IBD
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BU of 3ibd by Molmil
Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole
分子名称: 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ...
著者Gay, S.C, Sun, L, Talakad, J.C, Shah, M.B, Stout, D.C, Halpert, J.R.
登録日2009-07-15
公開日2010-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole at 2.0-A resolution.
Mol.Pharmacol., 77, 2010
3I7G
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BU of 3i7g by Molmil
MMP-13 in complex with a non zinc-chelating inhibitor
分子名称: 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide, CALCIUM ION, Collagenase 3, ...
著者Farrow, N.A.
登録日2009-07-08
公開日2009-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
5DGA
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BU of 5dga by Molmil
CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA EXTENDING AN 1,N6-ETHENODEOXYADENOSINE : dT PAIR BY INSERTING dTMPNPP OPPOSITE TEMPLATE dA
分子名称: 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*AP*(EDA)P*TP*GP*AP*CP*GP*CP*T)-3'), ...
著者Patra, A, Egli, M.
登録日2015-08-27
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
3I7I
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BU of 3i7i by Molmil
MMP-13 in complex with a non zinc-chelating inhibitor
分子名称: CALCIUM ION, Collagenase 3, N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide, ...
著者Farrow, N.A, Margarit, S.M.
登録日2009-07-08
公開日2009-09-01
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.208 Å)
主引用文献Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
5DG9
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BU of 5dg9 by Molmil
CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA INSERTING dGMPNPP ACROSS A DNA TEMPLATE CONTAINING 1,N6-ETHENODEOXYADENOSINE LESION
分子名称: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*(EDA)P*AP*TP*GP*AP*CP*GP*CP*T)-3'), ...
著者Patra, A, Egli, M.
登録日2015-08-27
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
5IUZ
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BU of 5iuz by Molmil
STRUCTURE OF P450 2B4 F202W MUTANT (CYMAL-5)
分子名称: 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE
著者Jang, H.-H, Halpert, J.R, Shah, M.B.
登録日2016-03-18
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Effect of detergent binding on cytochrome P450 2B4 structure as analyzed by X-ray crystallography and deuterium-exchange mass spectrometry.
Biophys.Chem., 216, 2016
5BOY
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BU of 5boy by Molmil
X-RAY Co-structure of MMP-13 with ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-Carboxylate
分子名称: CALCIUM ION, Collagenase 3, ZINC ION, ...
著者Farrow, N.A.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5BPA
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BU of 5bpa by Molmil
X-RAY Co-structure of MMP-13 with 4-[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}formamido)methyl]benzoate
分子名称: 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid, CALCIUM ION, Collagenase 3, ...
著者Farrow, N.A, Margarit, S.M.
登録日2015-05-27
公開日2015-06-17
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fragment-based discovery of indole inhibitors of matrix metalloproteinase-13.
J. Med. Chem., 54, 2011
5DG8
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BU of 5dg8 by Molmil
CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA INSERTING dAMPNPP ACROSS A DNA TEMPLATE CONTAINING 1,N6-ETHENODEOXYADENOSINE LESION
分子名称: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*(EDA)P*AP*TP*GP*AP*CP*GP*CP*T)-3'), ...
著者Patra, A, Egli, M.
登録日2015-08-27
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
5DGB
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BU of 5dgb by Molmil
CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA EXTENDING AN 1,N6-ETHENODEOXYADENOSINE : dA PAIR BY INSERTING dTMPNPP OPPOSITE TEMPLATE dA
分子名称: 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*A)-3'), DNA (5'-D(*CP*AP*TP*AP*(EDA)P*TP*GP*AP*CP*GP*CP*T)-3'), ...
著者Patra, A, Egli, M.
登録日2015-08-27
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
5DG7
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BU of 5dg7 by Molmil
CRYSTAL STRUCTURE OF HUMAN DNA POLYMERASE ETA INSERTING dTTP ACROSS A DNA TEMPLATE CONTAINING 1,N6-ETHENODEOXYADENOSINE LESION
分子名称: CALCIUM ION, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*T)-3'), DNA (5'-D(*CP*AP*TP*(EDA)P*AP*TP*GP*AP*CP*GP*CP*T)-3'), ...
著者Patra, A, Egli, M.
登録日2015-08-27
公開日2016-06-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Structural and Kinetic Analysis of Miscoding Opposite the DNA Adduct 1,N6-Ethenodeoxyadenosine by Human Translesion DNA Polymerase eta.
J.Biol.Chem., 291, 2016
5L1I
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BU of 5l1i by Molmil
Crystal Structure of Human DNA Polymerase Eta Inserting dCTP Opposite O6-Methyl-2'-deoxyguanosine
分子名称: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*AP*GP*CP*GP*TP*CP*AP*TP*C)-3'), ...
著者Patra, A, Egli, M.
登録日2016-07-29
公開日2016-10-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Mechanisms of Insertion of dCTP and dTTP Opposite the DNA Lesion O6-Methyl-2'-deoxyguanosine by Human DNA Polymerase eta.
J.Biol.Chem., 291, 2016
5H24
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BU of 5h24 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 8
分子名称: 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-14
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
5ZKZ
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BU of 5zkz by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase II(Y77F) Complexed with Xylotriose
分子名称: Endo-1,4-beta-xylanase 2, GLYCEROL, IODIDE ION, ...
著者Zhang, X, Wan, Q.
登録日2018-03-26
公開日2019-04-10
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published
5ZIW
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BU of 5ziw by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase(Y77F)
分子名称: Endo-1,4-beta-xylanase 2, IODIDE ION
著者Zhang, X, Wan, Q.
登録日2018-03-17
公開日2019-03-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published
5H25
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BU of 5h25 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 11
分子名称: 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-14
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
5ZII
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BU of 5zii by Molmil
Crystal Structures of Mutant Endo-beta-1,4-xylanase II (Y88F)Complexed with Xylotriose
分子名称: Endo-1,4-beta-xylanase 2, IODIDE ION, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose
著者Zhang, X, Wan, Q.
登録日2018-03-15
公開日2019-03-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal Structures of Endo-beta-1,4-xylanase II
to be published
5XLL
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BU of 5xll by Molmil
Dimer form of M. tuberculosis PknI sensor domain
分子名称: Serine/threonine-protein kinase PknI
著者Rao, Z, Yan, Q.
登録日2017-05-10
公開日2018-05-16
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.201 Å)
主引用文献Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
5XLM
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BU of 5xlm by Molmil
Monomer form of M.tuberculosis PknI sensor domain
分子名称: Serine/threonine-protein kinase PknI
著者Rao, Z, Yan, Q.
登録日2017-05-10
公開日2018-05-16
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain.
Structure, 25, 2017
6UIB
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BU of 6uib by Molmil
Crystal structure of IL23 bound to peptide 23-652
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 subunit beta, Interleukin-23 subunit alpha, ...
著者Durbin, J.D, Wang, J, Afshar, S.
登録日2019-09-30
公開日2020-07-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Integration of phage and yeast display platforms: A reliable and cost effective approach for binning of peptides as displayed on-phage.
Plos One, 15, 2020
3KFR
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BU of 3kfr by Molmil
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap
分子名称: 1H-indole-6-carboxylic acid, BETA-MERCAPTOETHANOL, Protease, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
3KFP
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BU of 3kfp by Molmil
HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site
分子名称: BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, Protease, ...
著者Stout, C.D.
登録日2009-10-27
公開日2010-02-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
8X43
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BU of 8x43 by Molmil
human KCNQ2-CaM-Ebio1-S1 complex in the presence of PIP2
分子名称: Calmodulin-1, N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide, Potassium voltage-gated channel subfamily KQT member 2
著者Ma, D, Guo, J.
登録日2023-11-15
公開日2024-01-17
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3 Å)
主引用文献A small-molecule activation mechanism that directly opens the KCNQ2 channel.
Nat.Chem.Biol., 20, 2024

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