Structure of PDB 7m8v Chain F Binding Site BS02

Receptor Information
>7m8v Chain F (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNL
RMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPE
WRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTL
DVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQ
LMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHY
TGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDV
QQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVV
SSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDRNFHHV
PFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRP
GTSPLLTFRAI
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain7m8v Chain F 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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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)		R110 V129 F130 R141 L311 G314 S315 T318 R384 P442 F443 R448 C450
Binding residue
(residue number reindexed from 1)		R74 V93 F94 R105 L275 G278 S279 T282 R348 P401 F402 R407 C409
Annotation score1
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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