Detail Information
P450 Protein:
| P450 Symbol | CYP51B |
| Protein Name | Sterol 14-alpha demethylase cyp51B |
| Uniprot ID | E9QY26 |
| EC Number | 1.14.14.154 |
| Gene ID | 3506370 |
| Species | Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100) (Aspergillus fumigatus) |
| Txid | 330879 |
| P450 Protein Structure |
Model Confidence (pLDDT)
Very high (>90)
High (90 > 70)
Low (70 > 50)
Very low (<50)
|
| Subcellular Location | Endoplasmic reticulum membrane; Single-pass membrane protein |
| Protein Sequence | GO |
Reaction Scheme:
| Chemical Conversion | C20H33R + C17H21N4O9P-2 + O2 → C19H29R + C17H18N4O9P-3 + CHO2- + H2O + H+ |
| Reaction Type | Decomposition |
| Chemical Bond | CH3 |
| RheaID | 54028 |
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+
CYP51B
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+
+
+
Substrate Information:
| Substrate Name | A 14Alpha-Methyl Steroid |
| Substrate Chemical Formula | C20H33R |
| Substrate PubChem SID | 85337738 |
| Substrate Smiles | C12C([C@]3(C(C(CC3)*)(C)CC1)C)CCC4C2(CCCC4)C |
| Substrate Structure |
| Substrate Name | FMNH2 |
| Substrate Chemical Formula | C17H21N4O9P-2 |
| Substrate PubChem CID | 44229161 |
| Substrate Smiles | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O |
| Substrate Structure |
| Substrate Name | O2 |
| Substrate Chemical Formula | O2 |
| Substrate PubChem CID | 977 |
| Substrate CAS Number | 7782-44-7 |
| Substrate Smiles | O=O |
| Substrate Structure |
Product Information:
| Product Name | A Delta(14) Steroid |
| Product Chemical Formula | C19H29R |
| Product PubChem SID | 85337740 |
| Product Smiles | C12C(C=3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C |
| Product Structure |
| Product Name | FMN |
| Product Chemical Formula | C17H18N4O9P-3 |
| Product PubChem CID | 44229199 |
| Product Smiles | CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O |
| Product Structure |
| Product Name | formate |
| Product Chemical Formula | CHO2- |
| Product PubChem CID | 283 |
| Product CAS Number | 71-47-6 |
| Product Smiles | C(=O)[O-] |
| Product Structure |
| Product Name | H2O |
| Product Chemical Formula | H2O |
| Product PubChem CID | 962 |
| Product CAS Number | 7732-18-5 |
| Product Smiles | O |
| Product Structure |
| Product Name | H+ |
| Product Chemical Formula | H+ |
| Product PubChem CID | 1038 |
| Product CAS Number | 12408-02-5 |
| Product Smiles | [H+] |
| Product Structure |
References:
| Title: | Ergosterol biosynthesis pathway in Aspergillus fumigatus. |
| PMID: | 18191972 |
| Journal: | Steroids |
| Year: | 2008/3/1 |
| Title: | Structure-Functional Characterization of Cytochrome P450 Sterol 14α-Demethylase (CYP51B) from Aspergillus fumigatus and Molecular Basis for the Development of Antifungal Drugs. |
| PMID: | 26269599 |
| Journal: | The Journal of biological chemistry |
| Year: | 2015/9/25 |
| Title: | In Vitro Biochemical Study of CYP51-Mediated Azole Resistance in Aspergillus fumigatus. |
| PMID: | 26459890 |
| Journal: | Antimicrobial agents and chemotherapy |
| Year: | 2015/12/1 |
| Title: | Crystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14α-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity. |
| PMID: | 28461309 |
| Journal: | Antimicrobial agents and chemotherapy |
| Year: | 2017/7/1 |
| Title: | In Vitro and In Vivo Efficacy of a Novel and Long-Acting Fungicidal Azole, PC1244, on Aspergillus fumigatus Infection. |
| PMID: | 29439966 |
| Journal: | Antimicrobial agents and chemotherapy |
| Year: | 2018/5/1 |