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2VCG
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Crystal structure of a HDAC-like protein HDAH from Bordetella sp. with the bound inhibitor ST-17
分子名称: CHLORIDE ION, GLYCEROL, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ...
著者Dickmanns, A, Strasser, A, Ficner, R.
登録日2007-09-24
公開日2008-01-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Phenylalanine-Containing Hydroxamic Acids as Selective Inhibitors of Class Iib Histone Deacetylases (Hdacs).
Bioorg.Med.Chem., 16, 2008
4ITP
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BU of 4itp by Molmil
Structure of human carbonic anhydrase II bound to a benzene sulfonamide
分子名称: 2-phenyl-N-(4-sulfamoylbenzyl)acetamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Biswas, S, McKenna, R.
登録日2013-01-18
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.697 Å)
主引用文献Structural study of the location of the phenyl tail of benzene sulfonamides and the effect on human carbonic anhydrase inhibition.
Bioorg.Med.Chem., 21, 2013
3TYV
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BU of 3tyv by Molmil
SAR development and discovery of potent indole-based inhibitors of the hepatitis C virus NS5B polymerase
分子名称: N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase
著者Lesburg, C.A, Chen, K.X.
登録日2011-09-26
公開日2012-02-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
J.Med.Chem., 55, 2012
3DJP
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BU of 3djp by Molmil
Bovine Seminal Ribonuclease- Uridine 3' phosphate complex
分子名称: Seminal ribonuclease, URACIL ARABINOSE-3'-PHOSPHATE
著者Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G.
登録日2008-06-24
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
3DJO
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BU of 3djo by Molmil
Bovine Seminal Ribonuclease uridine 2' phosphate complex
分子名称: ACETATE ION, PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER, Seminal ribonuclease
著者Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G.
登録日2008-06-24
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
5A0B
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BU of 5a0b by Molmil
Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor
分子名称: (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
著者vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A.
登録日2015-04-17
公開日2015-08-19
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
3DJX
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BU of 3djx by Molmil
Bovine Seminal Ribonuclease- cytidine 5' phosphate complex
分子名称: CYTIDINE-5'-MONOPHOSPHATE, Seminal ribonuclease
著者Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G.
登録日2008-06-24
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
3DJQ
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BU of 3djq by Molmil
Bovine Seminal Ribonuclease- Uridine 5' diphosphate complex
分子名称: Seminal ribonuclease, URIDINE-5'-DIPHOSPHATE
著者Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G.
登録日2008-06-24
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
3DJV
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BU of 3djv by Molmil
Bovine Seminal Ribonuclease- cytidine 3' phosphate complex
分子名称: CYTIDINE-3'-MONOPHOSPHATE, Seminal ribonuclease
著者Dossi, K, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G.
登録日2008-06-24
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Mapping the ribonucleolytic active site of bovine seminal ribonuclease. The binding of pyrimidinyl phosphonucleotide inhibitors
Eur.J.Med.Chem., 44, 2009
3I25
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BU of 3i25 by Molmil
Potent Beta-Secretase 1 hydroxyethylene Inhibitor
分子名称: Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
著者Lindberg, J.D, Borkakoti, N, Nystrom, S.
登録日2009-06-29
公開日2010-06-02
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core
Bioorg.Med.Chem., 18, 2010
2QTU
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BU of 2qtu by Molmil
Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand
分子名称: (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol, Estrogen receptor beta
著者Richardson, T.I, Dodge, J.A, Wang, Y, Durbin, J.D, Krishnan, V, Norman, B.H.
登録日2007-08-02
公開日2007-10-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies.
Bioorg.Med.Chem.Lett., 17, 2007
4GR8
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BU of 4gr8 by Molmil
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470C
分子名称: CALCIUM ION, IMIDAZOLE, Macrophage metalloelastase, ...
著者Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V.
登録日2012-08-24
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.299 Å)
主引用文献Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
4HXX
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BU of 4hxx by Molmil
Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1
分子名称: (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine, COBALT (II) ION, Methionine aminopeptidase 1, ...
著者Gabelli, S.B, Zhang, F, Liu, J, Amzel, L.M.
登録日2012-11-12
公開日2013-04-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Pyridinylpyrimidines selectively inhibit human methionine aminopeptidase-1.
Bioorg.Med.Chem., 21, 2013
4GQL
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BU of 4gql by Molmil
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470.1
分子名称: CALCIUM ION, Macrophage metalloelastase, N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine, ...
著者Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V.
登録日2012-08-23
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
4GR3
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BU of 4gr3 by Molmil
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470A
分子名称: CALCIUM ION, Macrophage metalloelastase, N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glutamyl-L-al pha-glutamine, ...
著者Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V.
登録日2012-08-24
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.494 Å)
主引用文献Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
4LGE
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BU of 4lge by Molmil
Crystal structure of clAP1 BIR3 bound to T3261256
分子名称: (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
著者Dougan, D.R.
登録日2013-06-27
公開日2013-08-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4LGU
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BU of 4lgu by Molmil
Crystal structure of clAP1 BIR3 bound to T3226692
分子名称: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
著者Dougan, D.R, Mol, C.D, Snell, G.P.
登録日2013-06-28
公開日2013-08-28
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
3C6T
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BU of 3c6t by Molmil
Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14
分子名称: 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide, Reverse transcriptase
著者Yan, Y, Prasad, S.
登録日2008-02-05
公開日2008-04-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
3C6U
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BU of 3c6u by Molmil
Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 22
分子名称: 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile, Reverse transcriptase
著者Yan, Y, Prasad, S.
登録日2008-02-05
公開日2008-04-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.
Bioorg.Med.Chem.Lett., 18, 2008
4NW6
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BU of 4nw6 by Molmil
Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 27
分子名称: 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine, Ribosomal protein S6 kinase alpha-3
著者Appleton, B.A.
登録日2013-12-05
公開日2014-02-19
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献2-Amino-7-substituted benzoxazole analogs as potent RSK2 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4I7F
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BU of 4i7f by Molmil
HIV-1 Reverse Transcriptase in complex with a phosphonate analog of nevirapine
分子名称: CHLORIDE ION, MAGNESIUM ION, Reverse transcriptase, ...
著者Lansdon, E.B, Parrish, J.
登録日2012-11-30
公開日2013-02-20
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Synthesis and biological evaluation of phosphonate analogues of nevirapine.
Bioorg.Med.Chem.Lett., 23, 2013
4GR0
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BU of 4gr0 by Molmil
Crystal structure of the catalytic domain of Human MMP12 in complex with selective phosphinic inhibitor RXP470B
分子名称: CALCIUM ION, Macrophage metalloelastase, N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide, ...
著者Stura, E.A, Vera, L, Beau, F, Devel, L, Cassar-Lajeunesse, E, Dive, V.
登録日2012-08-24
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.497 Å)
主引用文献Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies.
J.Med.Chem., 56, 2013
2O00
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BU of 2o00 by Molmil
NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide
分子名称: Penetratin conjugated Gas (374-394) peptide
著者D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E.
登録日2006-11-27
公開日2007-06-05
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献Driving forces in the delivery of penetratin conjugated G protein fragment.
J.Med.Chem., 50, 2007
2NZZ
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BU of 2nzz by Molmil
NMR structure analysis of the Penetratin conjugated Gas (374-394) peptide
分子名称: Penetratin conjugated Gas (374-394) peptide
著者D'Ursi, A.M, Rovero, P, Albrizio, S, Espsito, C, D'Errico, G, Novellino, E.
登録日2006-11-27
公開日2007-06-05
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献Driving forces in the delivery of penetratin conjugated G protein fragment.
J.Med.Chem., 50, 2007
2OPS
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BU of 2ops by Molmil
Crystal Structure of Y188C Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X.
分子名称: ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE, PHOSPHATE ION, Reverse transcriptase/ribonuclease H, ...
著者Ren, J, Nichols, C.E, Chamberlain, P.P, Weaver, K.L, Short, S.A, Chan, J.H, Kleim, J, Stammers, D.K.
登録日2007-01-30
公開日2007-05-22
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Relationship of Potency and Resilience to Drug Resistant Mutations for GW420867X Revealed by Crystal Structures of Inhibitor Complexes for Wild-Type, Leu100Ile, Lys101Glu, and Tyr188Cys Mutant HIV-1 Reverse Transcriptases.
J.Med.Chem., 50, 2007

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