Structure of PDB 6xz8 Chain C Binding Site BS02

Receptor Information
>6xz8 Chain C (length=466) 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
RVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIRN
FHHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSF
ILRPGTSPLLTFRAIN
Ligand information
Ligand IDO4T
InChIInChI=1S/C18H20ClN3O3S/c1-11(21-26(4,24)25)12-7-14(10-20-9-12)22-17(23)15-6-5-13(19)8-16(15)18(22,2)3/h5-11,21H,1-4H3/t11-/m1/s1
InChIKeyLXULFFHUCXHBBS-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C
CACTVS 3.385C[C@@H](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
CACTVS 3.385C[CH](N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C
OpenEye OEToolkits 2.0.7CC(c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)Cl)NS(=O)(=O)C
FormulaC18 H20 Cl N3 O3 S
Name~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide
ChEMBLCHEMBL4632486
DrugBank
ZINC
PDB chain6xz8 Chain C 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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PDB6xz8 Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W116 F130 F231 W260 A313 G314 T318 V378
Binding residue
(residue number reindexed from 1)		W83 F97 F198 W227 A280 G281 T285 V345
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) T318 F443 C450
Catalytic site (residue number reindexed from 1) T285 F406 C413
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:6xz8, PDBe:6xz8, PDBj:6xz8
PDBsum6xz8
PubMed32530624
UniProtP19099|C11B2_HUMAN Cytochrome P450 11B2, mitochondrial (Gene Name=CYP11B2)

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