Structure of PDB 4zgx Chain I Binding Site BS02

Receptor Information
>4zgx Chain I (length=458) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYPR
MVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEW
RFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLD
VQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQL
MFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYT
GIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQ
QILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVVS
SDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIHVPFGF
GMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRPGTSP
LLTFRAIN
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 I Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 T318 G379 F487
Binding residue
(residue number reindexed from 1)		W79 F93 E273 G277 T281 G342 F442
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) T281 F398 C405
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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