Structure of PDB 7e7f Chain A Binding Site BS02

Receptor Information
>7e7f Chain A (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRTVLPFEAMPRRPGNRRNRLNQIRREQGYEDLHLEVHQTFQELGPIFR
YDLGGAGMVCVMLPEDVEKLQQVDSLHPHRMSLEPWVAYRQHRGHKCGVF
LLNGPEWRFNRLRLNPEVLSPNAVQRFLPMVDAVARDFSQALKKKVLQNA
RGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVM
FKSTVQLMFMPRSNSRNTSPKVWKEHFEAWDCIFQYGDNCIQKIYQELAF
SRPQQYTSIVAELLLNAELSPDAIKANSMELTAGSVDTTVFPLLMTLFEL
ARNPNVQQALRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGL
FLERVASSDLVLQNYHIPAGTLVRVFLYSLGRNPALFPRPERYNPQRWLD
IRGSGRNFYHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHLQVETLTQED
IKMVYSFILRPSMFPLLTFRAI
Ligand information
Ligand IDMYT
InChIInChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
InChIKeyFJLBFSROUSIWMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1cccnc1)C(c2cccnc2)(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(C)(c1cccnc1)C(=O)c2cccnc2
FormulaC14 H14 N2 O
NameMETYRAPONE
ChEMBLCHEMBL934
DrugBankDB01011
ZINCZINC000000001728
PDB chain7e7f Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e7f Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R110 F130 G314 T318 F487 I488
Binding residue
(residue number reindexed from 1)		R80 F100 G284 T288 F457 I458
Annotation score1
Binding affinityBindingDB: IC50=15nM
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:7e7f, PDBe:7e7f, PDBj:7e7f
PDBsum7e7f
PubMed34485929
UniProtP15538|C11B1_HUMAN Cytochrome P450 11B1, mitochondrial (Gene Name=CYP11B1)

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