Structure of PDB 8ss0 Chain A Binding Site BS02

Receptor Information
>8ss0 Chain A (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKLPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFT
YLLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQK
KMLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTA
SHCLHGKEIRSQLNEKVAQLYADLAGGFSHAAWLLPGWLPLPSFRRRDRA
HREIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLI
GLLLAGQATSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQ
LKDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPT
VNQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAY
VQIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRS
Ligand information
Ligand IDWQR
InChIInChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1
InChIKeyPGGIMLIQOHYFIS-PUXRVUTHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C=O
CACTVS 3.385C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3
OpenEye OEToolkits 2.0.7C[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=O
ACDLabs 12.01C/C(C)=C\CCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O)C4(C)C)C=3CCC12C
CACTVS 3.385C[CH](CCC=C(C)C)[CH]1CC[C]2(C=O)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3
FormulaC30 H48 O2
Name3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
ChEMBL
DrugBank
ZINC
PDB chain8ss0 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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PDB8ss0 Oxygen-18 Labeling Reveals a Mixed Fe-O Mechanism in the Last Step of Cytochrome P450 51 Sterol 14 alpha-Demethylation.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y131 F139 Y145 F234 G307 I377 I379
Binding residue
(residue number reindexed from 1)		Y75 F83 Y89 F178 G251 I321 I323
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:8ss0, PDBe:8ss0, PDBj:8ss0
PDBsum8ss0
PubMed38206808
UniProtQ16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)

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