Structure of PDB 7m8v Chain K Binding Site BS01

Receptor Information
>7m8v Chain K (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNL
GGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLN
GPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGS
LTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKS
TVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRP
QHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARN
PDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLE
RVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDRNF
HHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFI
LRPGTSPLLTFRAI
Ligand information
Ligand IDYSY
InChIInChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
InChIKeyUSUZGMWDZDXMDG-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(ccc1[C@H]2CCc3cncn23)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)F)[C@H]2CCc3n2cnc3
CACTVS 3.385Fc1cc(ccc1[CH]2CCc3cncn23)C#N
OpenEye OEToolkits 2.0.7c1cc(c(cc1C#N)F)C2CCc3n2cnc3
ACDLabs 12.01N#Cc1ccc(C2CCc3cncn32)c(F)c1
FormulaC13 H10 F N3
Name4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;
Osilodrostat
ChEMBLCHEMBL3099695
DrugBankDB11837
ZINCZINC000072318114
PDB chain7m8v Chain K Residue 601 [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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PDB7m8v Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP11B Drug Design.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		W116 F231 E310 G314 T318 F487
Binding residue
(residue number reindexed from 1)		W83 F198 E277 G281 T285 F449
Annotation score1
Binding affinityBindingDB: IC50=0.200000nM
Enzymatic activity
Enzyme Commision number 1.14.15.4: steroid 11beta-monooxygenase.
1.14.15.5: corticosterone 18-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004507 steroid 11-beta-monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase 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
GO:0047783 corticosterone 18-monooxygenase activity
Biological Process
GO:0002017 regulation of blood volume by renal aldosterone
GO:0003091 renal water homeostasis
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006700 C21-steroid hormone biosynthetic process
GO:0006704 glucocorticoid biosynthetic process
GO:0006705 mineralocorticoid biosynthetic process
GO:0008203 cholesterol metabolic process
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:0055075 potassium ion homeostasis
GO:0055078 sodium ion 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:7m8v, PDBe:7m8v, PDBj:7m8v
PDBsum7m8v
PubMed34247511
UniProtP19099|C11B2_HUMAN Cytochrome P450 11B2, mitochondrial (Gene Name=CYP11B2)

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