Structure of PDB 5eqb Chain A Binding Site BS02

Receptor Information
>5eqb Chain A (length=531) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDR
PPLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLG
PKGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIYDCPNSRLMEQKKFVK
GALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTI
FTASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRD
HAQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIA
NLLIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKEL
TYDLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYH
VLVSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKG
VSSPYLPFGGGRHRCIGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPD
FTSMVTLPTGPAKIIWEKRNPEQKIGGRHHH
Ligand information
Ligand ID1YN
InChIInChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1
InChIKeyVHVPQPYKVGDNFY-DFMJLFEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
OpenEye OEToolkits 1.7.6CC[C@@H](C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
CACTVS 3.385CC[CH](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
OpenEye OEToolkits 1.7.6CCC(C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
ACDLabs 12.01O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3OC(OC3)(c4ccc(Cl)cc4Cl)Cn5ncnc5)cc6)CC7)C(C)CC
FormulaC35 H38 Cl2 N8 O4
Name2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;
Itraconazole
ChEMBLCHEMBL1835951
DrugBank
ZINCZINC000004097343
PDB chain5eqb Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5eqb Architecture of a single membrane spanning cytochrome P450 suggests constraints that orient the catalytic domain relative to a bilayer.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		A69 Y72 G73 Y126 F134 Y140 F236 P238 G310 G314 H381 F384 T507 S508 M509
Binding residue
(residue number reindexed from 1)		A64 Y67 G68 Y121 F129 Y135 F231 P233 G305 G309 H376 F379 T502 S503 M504
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T318 F463 C470
Catalytic site (residue number reindexed from 1) T313 F458 C465
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006696 ergosterol biosynthetic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5eqb, PDBe:5eqb, PDBj:5eqb
PDBsum5eqb
PubMed24613931
UniProtP10614|CP51_YEAST Lanosterol 14-alpha demethylase CYP51 (Gene Name=ERG11)

[Back to BioLiP]