Structure of PDB 4zgx Chain B Binding Site BS02

Receptor Information
>4zgx Chain B (length=465) 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
RVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDINF
HHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFI
LRPGTSPLLTFRAIN
Ligand information
Ligand IDQHC
InChIInChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyBTXHAHICPWSTRI-QGZVFWFLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F
OpenEye OEToolkits 1.9.2CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.9.2CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
FormulaC18 H18 Cl F N2 O
NameN-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
ChEMBL
DrugBank
ZINCZINC000205717139
PDB chain4zgx Chain B Residue 602 [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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PDB4zgx Discovery of 4-Aryl-5,6,7,8-tetrahydroisoquinolines as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors: In Vivo Evaluation in Rodents and Cynomolgus Monkeys.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W116 F130 E310 G314 G379
Binding residue
(residue number reindexed from 1)		W83 F97 E277 G281 G346
Annotation score1
Binding affinityBindingDB: EC50=14nM,IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) T318 F443 C450
Catalytic site (residue number reindexed from 1) T285 F405 C412
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:4zgx, PDBe:4zgx, PDBj:4zgx
PDBsum4zgx
PubMed26403853
UniProtP19099|C11B2_HUMAN Cytochrome P450 11B2, mitochondrial (Gene Name=CYP11B2)

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