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Literature summary extracted from

  • Herrera-Acevedo, C.; Flores-Gaspar, A.; Scotti, L.; Mendonca-Junior, F.J.B.; Scotti, M.T.; Coy-Barrera, E.
    Identification of kaurane-type diterpenes as inhibitors of Leishmania pteridine reductase I (2021), Molecules, 26, 0000 .
    View publication on PubMedView publication on EuropePMC

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania amazonensis
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania braziliensis
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania major
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania panamensis
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania amazonensis
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania braziliensis
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania major
1.5.1.33 (1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania panamensis
1.5.1.33 3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
1.5.1.33 3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
1.5.1.33 3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
1.5.1.33 3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
1.5.1.33 3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
1.5.1.33 3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
1.5.1.33 3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
1.5.1.33 3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
1.5.1.33 3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania amazonensis
1.5.1.33 3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania braziliensis
1.5.1.33 3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania major
1.5.1.33 3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania panamensis
1.5.1.33 3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
1.5.1.33 3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
1.5.1.33 3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
1.5.1.33 3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
1.5.1.33 fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania amazonensis
1.5.1.33 fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania braziliensis
1.5.1.33 fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania major
1.5.1.33 fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania panamensis
1.5.1.33 methotrexate
-
 Leishmania amazonensis
1.5.1.33 methotrexate
-
 Leishmania braziliensis
1.5.1.33 methotrexate
-
 Leishmania major
1.5.1.33 methotrexate
-
 Leishmania panamensis
1.5.1.33 additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania amazonensis
1.5.1.33 additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania braziliensis
1.5.1.33 additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania major
1.5.1.33 additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania panamensis

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ Leishmania major best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ Leishmania amazonensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ Leishmania braziliensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ Leishmania panamensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
1.5.1.33 Leishmania amazonensis O09352
-
-
1.5.1.33 Leishmania braziliensis A4HCP1
-
-
1.5.1.33 Leishmania major Q01782
-
-
1.5.1.33 Leishmania panamensis A0A088SA10
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania major 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania amazonensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania braziliensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania panamensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
1.5.1.33 additional information 7,8-dihydro-L-biopterin and pyrimethamine (PMA) interact with enzyme residues S112, Y194, L226, and S227, molecular dynamics and docking study, overview Leishmania major ?
-
-

Synonyms

EC Number Synonyms Comment Organism
1.5.1.33 LaPTR1
-
 Leishmania amazonensis
1.5.1.33 LbPTR1
-
 Leishmania braziliensis
1.5.1.33 LmPTR1
-
 Leishmania major
1.5.1.33 LpPTR1
-
 Leishmania panamensis
1.5.1.33 pteridine reductase I
-
 Leishmania major
1.5.1.33 pteridine reductase I
-
 Leishmania amazonensis
1.5.1.33 pteridine reductase I
-
 Leishmania braziliensis
1.5.1.33 pteridine reductase I
-
 Leishmania panamensis
1.5.1.33 PTR1
-
 Leishmania major
1.5.1.33 PTR1
-
 Leishmania amazonensis
1.5.1.33 PTR1
-
 Leishmania braziliensis
1.5.1.33 PTR1
-
 Leishmania panamensis

Cofactor

EC Number Cofactor Comment Organism Structure
1.5.1.33 NADPH
-
 Leishmania major
1.5.1.33 NADPH
-
 Leishmania amazonensis
1.5.1.33 NADPH
-
 Leishmania braziliensis
1.5.1.33 NADPH
-
 Leishmania panamensis

General Information

EC Number General Information Comment Organism
1.5.1.33 additional information hybrid models of LaPTR1 Leishmania amazonensis
1.5.1.33 additional information hybrid models of LbPTR1 Leishmania braziliensis
1.5.1.33 additional information hybrid models of LpPTR1 Leishmania panamensis