Structure of PDB 4fdh Chain A Binding Site BS02

Receptor Information
>4fdh 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]
TVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNL
GGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLN
GPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGS
LTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKS
TVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRP
QHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARN
PDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLE
RVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDNFH
HVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFIL
RPGTSPLLTFRAI
Ligand information
Ligand ID0T3
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-/m1/s1
InChIKeyCLPFFLWZZBQMAO-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)C2CCCc3n2cnc3
ACDLabs 12.01N#Cc1ccc(cc1)C3n2cncc2CCC3
CACTVS 3.370N#Cc1ccc(cc1)[C@H]2CCCc3cncn23
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3
CACTVS 3.370N#Cc1ccc(cc1)[CH]2CCCc3cncn23
FormulaC14 H13 N3
Name4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
fadrozole
ChEMBLCHEMBL287677
DrugBank
ZINCZINC000001851916
PDB chain4fdh 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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PDB4fdh Structural insights into aldosterone synthase substrate specificity and targeted inhibition.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		W116 E310 A313 G314 T318
Binding residue
(residue number reindexed from 1)		W83 E277 A280 G281 T285
Annotation score1
Binding affinityBindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) T318 F443 C450
Catalytic site (residue number reindexed from 1) T285 F404 C411
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:4fdh, PDBe:4fdh, PDBj:4fdh
PDBsum4fdh
PubMed23322723
UniProtP19099|C11B2_HUMAN Cytochrome P450 11B2, mitochondrial (Gene Name=CYP11B2)

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