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5LI7
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Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with 1-(3-(1H-imidazol-1-yl)propyl)-3-((3s,5s,7s)-adamantan-1-yl)urea
分子名称: 1-(1-adamantyl)-3-(3-imidazol-1-ylpropyl)urea, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126
著者Levy, C, Munro, A.W, Leys, D.
登録日2016-07-14
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
5LI8
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BU of 5li8 by Molmil
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole
分子名称: 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126
著者Levy, C, Munro, A.W, Leys, D.
登録日2016-07-14
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
6OMV
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BU of 6omv by Molmil
CryoEM structure of the LbCas12a-crRNA-AcrVA4-DNA complex
分子名称: AcrVA4, Cpf1, DNA (5'-D(*CP*GP*TP*CP*CP*TP*TP*TP*AP*GP*GP*A)-3'), ...
著者Chang, L, Li, Z, Zhang, H.
登録日2019-04-19
公開日2019-06-12
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Structural Basis for the Inhibition of CRISPR-Cas12a by Anti-CRISPR Proteins.
Cell Host Microbe, 25, 2019
5LI6
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BU of 5li6 by Molmil
Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide
分子名称: PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide
著者Levy, C, Munro, A.W, Leys, D.
登録日2016-07-14
公開日2016-12-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
6TV3
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BU of 6tv3 by Molmil
HumRadA1 in complex with 3-amino-2-naphthoic acid
分子名称: 3-azanylnaphthalene-2-carboxylic acid, DNA repair and recombination protein RadA, GLYCEROL, ...
著者Marsh, M.E, Hyvonen, M.
登録日2020-01-08
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
4DDK
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BU of 4ddk by Molmil
Pantothenate synthetase in complex with 1,3-benzodioxole-5-carboxylic acid
分子名称: 1,2-ETHANEDIOL, 1,3-benzodioxole-5-carboxylic acid, ETHANOL, ...
著者Silvestre, H.L.
登録日2012-01-18
公開日2013-02-13
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
4DDH
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BU of 4ddh by Molmil
Pantothenate synthetase in complex with 6-methoxy-1-benzofuran-3-yl acetic acid
分子名称: (6-methoxy-1-benzofuran-3-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ...
著者Silvestre, H.L.
登録日2012-01-18
公開日2013-02-13
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Proc.Natl.Acad.Sci.USA, 110, 2013
6EZ4
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BU of 6ez4 by Molmil
NMR structure of the C-terminal domain of the human RPAP3 protein
分子名称: RNA polymerase II-associated protein 3
著者Fabre, P, Chagot, M.E, Bragantini, B, Manival, X, Quinternet, M.
登録日2017-11-14
公開日2018-04-18
最終更新日2024-01-17
実験手法SOLUTION NMR
主引用文献The RPAP3-Cterminal domain identifies R2TP-like quaternary chaperones.
Nat Commun, 9, 2018
9FAC
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BU of 9fac by Molmil
Additional cryo-EM structure of cardiac amyloid AL59 - mixed polymorph
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Monoclonal immunoglobulin light chains (LC)
著者Schulte, T, Speranzini, V, Chaves-Sanjuan, A, Milazzo, M, Ricagno, S.
登録日2024-05-10
公開日2024-08-14
最終更新日2024-08-28
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Helical superstructures between amyloid and collagen in cardiac fibrils from a patient with AL amyloidosis.
Nat Commun, 15, 2024
9FAA
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BU of 9faa by Molmil
Cryo-EM structure of cardiac collagen-associated amyloid AL59
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Monoclonal immunoglobulin light chains (LC)
著者Schulte, T, Speranzini, V, Chaves-Sanjuan, A, Milazzo, M, Ricagno, S.
登録日2024-05-10
公開日2024-07-17
最終更新日2024-08-14
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Helical superstructures between amyloid and collagen in cardiac fibrils from a patient with AL amyloidosis.
Nat Commun, 15, 2024
9FAB
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BU of 9fab by Molmil
Additional cryo-EM structure of cardiac amyloid AL59 - bent polymorph
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Monoclonal immunoglobulin light chains (LC)
著者Schulte, T, Speranzini, V, Chaves-Sanjuan, A, Milazzo, M, Ricagno, S.
登録日2024-05-10
公開日2024-08-14
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Additional cryo-EM structure of cardiac amyloid AL59 - bent polymorph
To be published
6UH6
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BU of 6uh6 by Molmil
EV-A71 strain 11316 complexed with MADAL compound 22
分子名称: SPHINGOSINE, VP1, VP2, ...
著者Lee, H, Hafenstein, S.
登録日2019-09-26
公開日2019-12-18
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (2.98 Å)
主引用文献Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors.
J.Med.Chem., 63, 2020
6UH1
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BU of 6uh1 by Molmil
Structure of the EVA71 strain 11316 capsid
分子名称: SPHINGOSINE, VP1, VP2, ...
著者Lee, H, Hafenstein, S.
登録日2019-09-26
公開日2019-12-18
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (3.04 Å)
主引用文献Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors.
J.Med.Chem., 63, 2020
1PPX
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BU of 1ppx by Molmil
Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product
分子名称: 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein
著者Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S.
登録日2003-06-17
公開日2003-08-26
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product.
Biochemistry, 42, 2003
1PUN
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BU of 1pun by Molmil
Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product
分子名称: 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein
著者Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S.
登録日2003-06-25
公開日2003-08-26
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product.
Biochemistry, 42, 2003
1CUS
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BU of 1cus by Molmil
FUSARIUM SOLANI CUTINASE IS A LIPOLYTIC ENZYME WITH A CATALYTIC SERINE ACCESSIBLE TO SOLVENT
分子名称: CUTINASE
著者Martinez, C, Cambillau, C.
登録日1994-04-06
公開日1994-07-31
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Fusarium solani cutinase is a lipolytic enzyme with a catalytic serine accessible to solvent.
Nature, 356, 1992
1PUS
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BU of 1pus by Molmil
Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product
分子名称: 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein
著者Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S.
登録日2003-06-25
公開日2003-08-26
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product.
Biochemistry, 42, 2003
1PUQ
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BU of 1puq by Molmil
Solution Structure of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product
分子名称: 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, Mutator mutT protein
著者Massiah, M.A, Saraswat, V, Azurmendi, H.F, Mildvan, A.S.
登録日2003-06-25
公開日2003-08-26
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Solution structure and NH exchange studies of the MutT pyrophosphohydrolase complexed with Mg(2+) and 8-oxo-dGMP, a tightly bound product.
Biochemistry, 42, 2003
3KMB
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BU of 3kmb by Molmil
COMPLEX OF 3'-SULFO-LEWIS-X WITH A SELECTIN-LIKE MUTANT OF MANNOSE-BINDING PROTEIN A
分子名称: CALCIUM ION, CHLORIDE ION, MANNOSE-BINDING PROTEIN-A, ...
著者Ng, K.K.-S, Weis, W.I.
登録日1996-11-07
公開日1997-02-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of a selectin-like mutant of mannose-binding protein complexed with sialylated and sulfated Lewis(x) oligosaccharides.
Biochemistry, 36, 1997
8OW5
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BU of 8ow5 by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 5-methoxy-1H-indole-2-carboxylic acid
分子名称: 5-methoxy-1H-indole-2-carboxylic acid, CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-27
公開日2024-05-08
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published
8OWB
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BU of 8owb by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
分子名称: 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid, CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-27
公開日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published
8OWP
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BU of 8owp by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(4-hydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid
分子名称: 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid, ACETATE ION, CALCIUM ION, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-28
公開日2024-05-08
実験手法X-RAY DIFFRACTION (1.993 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published
8OWQ
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BU of 8owq by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid
分子名称: 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid, CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-28
公開日2024-05-08
実験手法X-RAY DIFFRACTION (2.106 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published
8OWR
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BU of 8owr by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
分子名称: 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid, ACETATE ION, CALCIUM ION, ...
著者Mendes, V, Blundell, T.L.
登録日2023-04-28
公開日2024-05-08
実験手法X-RAY DIFFRACTION (2.439 Å)
主引用文献Development of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
To Be Published
5N8C
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BU of 5n8c by Molmil
Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
分子名称: (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
著者Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
登録日2017-02-23
公開日2017-03-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017

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