Structure of PDB 6fmo Chain A Binding Site BS02

Receptor Information
>6fmo Chain A (length=448) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVTIV
GDPHEHSRFFSPRNEILSPREVYTFMTPVFGEGVAYAAPYPRMREQLNFL
AEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINTAC
QCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSARCR
EARAELQKILGEIIVAREKEEASKDNNTSDLLGGLLKAVYRDGTRMSLHE
VCGMIVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQL
NYDNVMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDII
ACSPLLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALL
QVKTILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKK
Ligand information
Ligand IDDVE
InChIInChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
InChIKeyMMNYKQIDRZNIKT-VSADUBDNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C
OpenEye OEToolkits 2.0.6CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
CACTVS 3.385CC(C)C(=C)CC[CH](C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)[CH](C)[CH]4CC3
CACTVS 3.385CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)[C@@H](C)[C@@H]4CC3
FormulaC30 H50 O
NameObtusifoliol
ChEMBLCHEMBL481434
DrugBank
ZINCZINC000004095752
PDB chain6fmo Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fmo Binding of a physiological substrate causes large-scale conformational reorganization in cytochrome P450 51.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		Y103 M106 A287 A288 F290 M358
Binding residue
(residue number reindexed from 1)		Y73 M76 A257 A258 F260 M328
Annotation score1
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:0008398 sterol 14-demethylase 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:0016126 sterol biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fmo, PDBe:6fmo, PDBj:6fmo
PDBsum6fmo
PubMed30327430
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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