Structure of PDB 6rz8 Chain A Binding Site BS01

Receptor Information
>6rz8 Chain A (length=366) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNL
AISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLT
VLSVVRYLAMVHTSIRSAWILCGIIWILIMASSIMLLDSGSEQNGSVTSC
LELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEADLED
NWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPSPEMKDFRHG
FDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLVSHRKALT
TIIITLIIFFLCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAAN
ACFNPLLYYFAGENFK
Ligand information
Ligand IDKNZ
InChIInChI=1S/C30H29F3N2O8/c31-20-6-3-9-24(27(20)33)42-15-2-1-14-41-18-11-12-19(21(32)16-18)29(38)34-22-7-4-8-23-28(22)43-25(30(39)40)17-35(23)13-5-10-26(36)37/h3-4,6-9,11-12,16,25H,1-2,5,10,13-15,17H2,(H,34,38)(H,36,37)(H,39,40)/t25-/m0/s1
InChIKeyFRDYFKGGRISGHW-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
CACTVS 3.385OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F
FormulaC30 H29 F3 N2 O8
Name(2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;
ONO-2080365
ChEMBL
DrugBank
ZINC
PDB chain6rz8 Chain A Residue 2001 [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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PDB6rz8 Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K37 Y119 Y123 Y127 I166 S169 L188 L190 K194 L198 M201 R267 L271 H284
Binding residue
(residue number reindexed from 1)		K7 Y89 Y93 Y97 I129 S132 L151 L153 K157 L161 M164 R320 L324 H337
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004974 leukotriene receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6rz8, PDBe:6rz8, PDBj:6rz8
PDBsum6rz8
PubMed31811124
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9NS75

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