Structure of PDB 4lxj Chain A Binding Site BS02

Receptor Information
>4lxj Chain A (length=530) Species: 4932 (Saccharomyces cerevisiae) [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
FTSMVTLPTGPAKIIWEKRNPEQKIGGRHH
Ligand information
Ligand IDLAN
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
InChIKeyCAHGCLMLTWQZNJ-BQNIITSRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
CACTVS 3.341C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3
OpenEye OEToolkits 1.5.0C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
CACTVS 3.341C[CH](CCC=C(C)C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3
ACDLabs 10.04OC4C(C3CCC1=C(CCC2(C(C(C)CC\C=C(/C)C)CCC12C)C)C3(C)CC4)(C)C
FormulaC30 H50 O
NameLANOSTEROL
ChEMBLCHEMBL225111
DrugBankDB03696
ZINCZINC000003870056
PDB chain4lxj 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

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PDB4lxj Architecture of a single membrane spanning cytochrome P450 suggests constraints that orient the catalytic domain relative to a bilayer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y126 F134 Y140 F236 F241 G314 L380 H381 F384 M509
Binding residue
(residue number reindexed from 1)		Y121 F129 Y135 F231 F236 G309 L375 H376 F379 M504
Annotation score5
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4lxj, PDBe:4lxj, PDBj:4lxj
PDBsum4lxj
PubMed24613931
UniProtP10614|CP51_YEAST Lanosterol 14-alpha demethylase CYP51 (Gene Name=ERG11)

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