Structure of PDB 6m7x Chain A Binding Site BS01

Receptor Information
>6m7x Chain A (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLPFEAMPRRPGNRWLRLLQIWREQGYEDLHLEVHQTFQELGPIFRYDL
GGAGMVCVMLPEDVEKLQQVDSLHPHRMSLEPWVAYRQHRGHKCGVFLLN
GPEWRFNRLRLNPEVLSPNAVQRFLPMVDAVARDFSQALKKKVLQNARGS
LTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKS
TVQLMFMPRSLSRWTSPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFTSI
VAELLLNAELSPDAIKANSMELTAGSVDTTVFPLLMTLFELARNPNVQQA
LRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVASSD
LVLQNYHIPAGTLVRVFLYSLGRNPALFPRPERYNPQRWLDIRGSGRNFY
HVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHLQVETLTQEDIKMVYSFIL
RPSMFPLLTFRAI
Ligand information
Ligand IDJD7
InChIInChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1
InChIKeyCLPFFLWZZBQMAO-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)C2CCCc3n2cnc3
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)[C@@H]2CCCc3n2cnc3
ACDLabs 12.01C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3
CACTVS 3.385N#Cc1ccc(cc1)[C@@H]2CCCc3cncn23
CACTVS 3.385N#Cc1ccc(cc1)[CH]2CCCc3cncn23
FormulaC14 H13 N3
Name4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
fadrozole
ChEMBLCHEMBL31215
DrugBank
ZINCZINC000000006398
PDB chain6m7x Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m7x Structure of human cortisol-producing cytochrome P450 11B1 bound to the breast cancer drug fadrozole provides insights for drug design.
Resolution2.095 Å
Binding residue
(original residue number in PDB)		F130 G314 F487 I488
Binding residue
(residue number reindexed from 1)		F97 G275 F448 I449
Annotation score1
Binding affinityMOAD: Kd=9nM
BindingDB: IC50=40nM
Enzymatic activity
Enzyme Commision number 1.14.15.4: steroid 11beta-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004507 steroid 11-beta-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
GO:0046872 metal ion binding
GO:0047783 corticosterone 18-monooxygenase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006700 C21-steroid hormone biosynthetic process
GO:0006704 glucocorticoid biosynthetic process
GO:0006955 immune response
GO:0008203 cholesterol metabolic process
GO:0008217 regulation of blood pressure
GO:0016125 sterol metabolic process
GO:0032342 aldosterone biosynthetic process
GO:0032870 cellular response to hormone stimulus
GO:0034650 cortisol metabolic process
GO:0034651 cortisol biosynthetic process
GO:0035865 cellular response to potassium ion
GO:0042593 glucose homeostasis
GO:0071375 cellular response to peptide hormone stimulus
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6m7x, PDBe:6m7x, PDBj:6m7x
PDBsum6m7x
PubMed30425102
UniProtP15538|C11B1_HUMAN Cytochrome P450 11B1, mitochondrial (Gene Name=CYP11B1)

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