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6VTY
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BU of 6vty by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM483
分子名称: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
著者Deng, X, Phillips, M.
登録日2020-02-13
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Lead Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series for the Treatment of Malaria.
J.Med.Chem., 63, 2020
5TXO
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BU of 5txo by Molmil
STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP
分子名称: 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ...
著者Das, K, Martinez, S.M, Arnold, E.
登録日2016-11-17
公開日2017-04-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.546 Å)
主引用文献Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
5TXM
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BU of 5txm by Molmil
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP
分子名称: 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ...
著者Das, K, Martinez, S.M, Arnold, E.
登録日2016-11-17
公開日2017-04-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
5GVN
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BU of 5gvn by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS653
分子名称: 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVL
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BU of 5gvl by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS182
分子名称: (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVM
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BU of 5gvm by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS557
分子名称: 2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5GVK
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BU of 5gvk by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS256
分子名称: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
5TBO
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BU of 5tbo by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421
分子名称: 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Deng, X, Phillips, M.
登録日2016-09-12
公開日2016-09-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.151 Å)
主引用文献A Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria.
ACS Infect Dis, 2, 2016
5GVP
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BU of 5gvp by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and GS654
分子名称: 3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
著者Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G.
登録日2016-09-06
公開日2017-07-12
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Antimalarial Inhibitors Targeting Serine Hydroxymethyltransferase (SHMT) with in Vivo Efficacy and Analysis of their Binding Mode Based on X-ray Cocrystal Structures
J. Med. Chem., 60, 2017
6CT2
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BU of 6ct2 by Molmil
MYST histone acetyltransferase KAT6A/B in complex with WM-1119
分子名称: 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide, Histone acetyltransferase KAT8, MAGNESIUM ION, ...
著者Ren, B, Peat, T.S.
登録日2018-03-22
公開日2018-08-01
最終更新日2018-08-22
実験手法X-RAY DIFFRACTION (2.128 Å)
主引用文献Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
6BA4
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BU of 6ba4 by Molmil
Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor
分子名称: ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ...
著者Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W.
登録日2017-10-12
公開日2018-08-01
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (1.949 Å)
主引用文献Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
6BA2
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BU of 6ba2 by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor
分子名称: 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, CHLORIDE ION, GLYCEROL, ...
著者Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W.
登録日2017-10-11
公開日2018-08-01
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (1.85003817 Å)
主引用文献Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
6OIR
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BU of 6oir by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 62
分子名称: 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-04-09
公開日2019-07-03
最終更新日2019-08-21
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
6OIP
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BU of 6oip by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 34
分子名称: 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-04-09
公開日2019-07-03
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
6OIN
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BU of 6oin by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor CTX-124143
分子名称: 2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-04-09
公開日2019-07-03
最終更新日2019-08-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
6OWI
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BU of 6owi by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 85
分子名称: GLYCEROL, Histone acetyltransferase KAT8, N'-[(2-fluorophenyl)sulfonyl]benzohydrazide, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-05-09
公開日2020-04-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6OIQ
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BU of 6oiq by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 63
分子名称: 2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-04-09
公開日2019-07-03
最終更新日2019-08-21
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
6OWH
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BU of 6owh by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 92
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-05-09
公開日2020-04-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6OIO
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BU of 6oio by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 60
分子名称: Histone acetyltransferase KAT8, N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, ZINC ION
著者Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-04-09
公開日2019-07-03
最終更新日2019-08-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
3JSM
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BU of 3jsm by Molmil
K65R mutant HIV-1 reverse transcriptase cross-linked to DS-DNA and complexed with tenofovir-diphosphate as the incoming nucleotide substrate
分子名称: DNA (5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(*A*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3'), HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, ...
著者Das, K, Arnold, E.
登録日2009-09-10
公開日2009-09-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis for the role of the K65r mutation in HIV-1 reverse transcriptase polymerization, excision antagonism, and tenofovir resistance.
J.Biol.Chem., 284, 2009
3SFK
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BU of 3sfk by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267
分子名称: 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
著者Deng, X, Phillips, M.
登録日2011-06-13
公開日2011-07-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential.
J.Med.Chem., 54, 2011
4R5P
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BU of 4r5p by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) with DNA and a nucleoside triphosphate mimic alpha-carboxy nucleoside phosphonate inhibitor
分子名称: 5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3', 5'-D(*TP*GP*GP*AP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3', HIV-1 reverse transcriptase, ...
著者Das, K, Martinez, S.E, Arnold, E.
登録日2014-08-21
公開日2015-03-11
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.894 Å)
主引用文献Alpha-carboxy nucleoside phosphonates as universal nucleoside triphosphate mimics.
Proc.Natl.Acad.Sci.USA, 112, 2015
6PDB
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BU of 6pdb by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 80
分子名称: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-06-18
公開日2020-04-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PDD
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BU of 6pdd by Molmil
Crystal structure of MYST acetyltransferase domain in complex with inhibitor 41
分子名称: 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ...
著者Hermans, S.J, Parker, M.W, Thomas, T, Baell, J.B.
登録日2019-06-18
公開日2020-04-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, as Potent Senescence-Inducing Anti-Cancer Agents.
J.Med.Chem., 63, 2020
6PT2
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BU of 6pt2 by Molmil
Crystal structure of the active delta opioid receptor in complex with the peptide agonist KGCHM07
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHOLESTEROL, Delta opioid receptor, ...
著者Claff, T, Yu, J, Blais, V, Patel, N, Martin, C, Wu, L, Han, G.W, Holleran, B.J, Van der Poorten, O, Hanson, M.A, Sarret, P, Gendron, L, Cherezov, V, Katritch, V, Ballet, S, Liu, Z, Muller, C.E, Stevens, R.C.
登録日2019-07-14
公開日2019-12-11
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Elucidating the active delta-opioid receptor crystal structure with peptide and small-molecule agonists.
Sci Adv, 5, 2019

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