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4BJK
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BU of 4bjk by Molmil
CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
分子名称: 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M.
登録日2013-04-18
公開日2013-09-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 as Anti-Chagas Agents.
J.Med.Chem., 56, 2013
4B7S
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BU of 4b7s by Molmil
PikC D50N mutant bound to the 10-DML analog with the 3-(N,N- dimethylamino)propanoate anchoring group
分子名称: CYTOCHROME P450 HYDROXYLASE PIKC, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Podust, L.M.
登録日2012-08-21
公開日2013-08-28
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
2BZ9
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BU of 2bz9 by Molmil
Ligand-free structure of sterol 14alpha-demethylase from Mycobacterium tuberculosis in P2(1) space group
分子名称: PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE
著者Yermalitskaya, L.V, Waterman, M.R, Podust, L.M.
登録日2005-08-12
公開日2006-12-07
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
2BF4
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BU of 2bf4 by Molmil
A second FMN-binding site in yeast NADPH-cytochrome P450 reductase suggests a novel mechanism of electron transfer by diflavin reductases.
分子名称: FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Podust, L.M, Lepesheva, G.I, Kim, Y, Yermalitskaya, L.V, Yermalitsky, V.N, Lamb, D.C, Kelly, S.L, Waterman, M.R.
登録日2004-12-03
公開日2006-01-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A Second Fmn-Binding Site in Yeast Nadph-Cytochrome P450 Reductase Suggests a Mechanism of Electron Transfer by Diflavin Reductases.
Structure, 14, 2006
2BN4
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BU of 2bn4 by Molmil
A second FMN-binding site in yeast NADPH-cytochrome P450 reductase suggests a novel mechanism of electron transfer by diflavin reductase
分子名称: FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Podust, L.M, Lepesheva, G.I, Kim, Y, Yermalitskaya, L.V, Yermalitsky, V.N, Lamb, D.C, Kelly, S.L, Waterman, M.R.
登録日2005-03-18
公開日2006-01-17
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.91 Å)
主引用文献A Second Fmn-Binding Site in Yeast Nadph-Cytochrome P450 Reductase Suggests a Mechanism of Electron Transfer by Diflavin Reductases.
Structure, 14, 2006
2UUQ
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BU of 2uuq by Molmil
Crystal structure of CYP130 from Mycobacterium tuberculosis in the ligand-free form
分子名称: CYTOCHROME P450 130, ISOPROPYL ALCOHOL, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M, Ortiz de Montellano, P.R.
登録日2007-03-07
公開日2007-12-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Mycobacterium Tuberculosis Cyp130:Crystal Mycobacterium Tuberculosis Cyp130: Crystal Structure, Biophysical Characterization, and Interactions with Antifungal Azole Drugs.
J.Biol.Chem., 283, 2008
2UVN
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BU of 2uvn by Molmil
Crystal structure of econazole-bound CYP130 from Mycobacterium tuberculosis
分子名称: 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, CYTOCHROME P450 130, FLUORIDE ION, ...
著者Podust, L.M, Ortiz de Montellano, P.R.
登録日2007-03-12
公開日2007-12-18
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Mycobacterium Tuberculosis Cyp130: Crystal Structure, Biophysical Characterization, and Interactions with Antifungal Azole Drugs
J.Biol.Chem., 283, 2008
2W0A
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BU of 2w0a by Molmil
CYP51 of M. tuberculosis bound to an inhibitor N-[(1S)-2-METHYL-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
分子名称: CYTOCHROME P450 51, N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M.
登録日2008-08-12
公開日2009-01-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Trypanosoma Cruzi Cyp51 Inhibitor Derived from a Mycobacterium Tuberculosis Screen Hit.
Plos Negl Trop Dis, 3, 2009
2W0B
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BU of 2w0b by Molmil
CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL PYRIDIN-4-YLCARBAMATE
分子名称: 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M.
登録日2008-08-12
公開日2009-01-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Trypanosoma cruzi CYP51 inhibitor derived from a Mycobacterium tuberculosis screen hit.
Plos Negl Trop Dis, 3, 2009
2W09
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CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
分子名称: CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE
著者Podust, L.M.
登録日2008-08-12
公開日2009-01-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Trypanosoma Cruzi Cyp51 Inhibitor Derived from a Mycobacterium Tuberculosis Screen Hit.
Plos Negl Trop Dis, 3, 2009
4UQH
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BU of 4uqh by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
分子名称: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ...
著者Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2014-06-23
公開日2014-08-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4UVR
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BU of 4uvr by Molmil
Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51
分子名称: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ...
著者Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M.
登録日2014-08-08
公開日2014-11-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
1JNM
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BU of 1jnm by Molmil
Crystal Structure of the Jun/CRE Complex
分子名称: 5'-D(*CP*GP*TP*CP*GP*AP*TP*GP*AP*CP*GP*TP*CP*AP*TP*CP*GP*AP*CP*G)-3', PROTO-ONCOGENE C-JUN
著者Kim, Y, Podust, L.M.
登録日2001-07-24
公開日2003-06-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structure of the Jun bZIP homodimer complexed with CRE
To be Published
6Q2C
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BU of 6q2c by Molmil
Domain-swapped dimer of Acanthamoeba castellanii CYP51
分子名称: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ...
著者Sharma, V, Podust, L.M.
登録日2019-08-07
公開日2020-10-21
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
7S19
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BU of 7s19 by Molmil
Crystal structure of cruzain with gallinamide analog from 2-indolyl series
分子名称: Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
著者Sharma, V, Podust, L.M.
登録日2021-09-01
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
7S18
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BU of 7s18 by Molmil
Crystal structure of cruzain with gallinamide analog from 2-biaryl series
分子名称: Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
著者Sharma, V, Podust, L.M.
登録日2021-09-01
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
6O6E
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BU of 6o6e by Molmil
Crystal structure of PltF trapped with PltL using a proline adenosine vinylsulfonamide inhibitor
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine, FORMIC ACID, ...
著者Corpuz, J.C, Podust, L.M.
登録日2019-03-06
公開日2020-04-08
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Dynamic visualization of type II peptidyl carrier protein recognition in pyoluteorin biosynthesis.
Rsc Chem Biol, 1, 2020
7RKT
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Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
分子名称: (1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Sharma, V, Podust, L.M.
登録日2021-07-22
公開日2022-07-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors.
J.Med.Chem., 2023
7RKW
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Naegleria fowleri CYP51(NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
分子名称: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Sharma, V, Podust, L.M.
登録日2021-07-22
公開日2022-07-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors.
J.Med.Chem., 2023
7RKR
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Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
分子名称: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate, CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Sharma, V, Podust, L.M.
登録日2021-07-22
公開日2022-07-27
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Miconazole-like Scaffold is a Promising Lead for Naegleria fowleri -Specific CYP51 Inhibitors.
J.Med.Chem., 2023
6XA2
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Structure of the tirandamycin C-bound P450 monooxygenase TamI
分子名称: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI
著者Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
登録日2020-06-03
公開日2021-06-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
6XA3
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Structure of the ligand free P450 monooxygenase TamI
分子名称: PROTOPORPHYRIN IX CONTAINING FE, TamI
著者Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
登録日2020-06-03
公開日2021-06-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.96 Å)
主引用文献Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
5FOI
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BU of 5foi by Molmil
Crystal structure of mycinamicin VIII C21 methyl hydroxylase MycCI from Micromonospora griseorubida bound to mycinamicin VIII
分子名称: GLYCEROL, MYCINAMICIN VIII C21 METHYL HYDROXYLASE, Mycinamicin VIII, ...
著者Demars, M, Sheng, F, Podust, L.M, Sherman, D.H.
登録日2015-11-22
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Biochemical and Structural Characterization of Mycci, a Versatile P450 Biocatalyst from the Mycinamicin Biosynthetic Pathway.
Acs Chem.Biol., 11, 2016
7THQ
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Crystal structure of PltF trapped with PigG using a proline adenosine vinylsulfonamide inhibitor
分子名称: 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine, AZIDE ION, L-proline--[L-prolyl-carrier protein] ligase, ...
著者Corpuz, J.C, Podust, L.M.
登録日2022-01-11
公開日2022-11-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Essential Role of Loop Dynamics in Type II NRPS Biomolecular Recognition.
Acs Chem.Biol., 17, 2022
7THN
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Crystal structure of PigI trapped with PigG using a proline adenosine vinylsulfonamide inhibitor
分子名称: 5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine, AZIDE ION, GLYCEROL, ...
著者Corpuz, J.C, Podust, L.M.
登録日2022-01-11
公開日2022-11-30
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Essential Role of Loop Dynamics in Type II NRPS Biomolecular Recognition.
Acs Chem.Biol., 17, 2022

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