Structure of PDB 6rz6 Chain A Binding Site BS01

Receptor Information
>6rz6 Chain A (length=365) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNCTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFML
NLAISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYF
LTVLSVVRYLAMVHPFRVTSIRSAWILCGIIWILIMASSIMLLDSEQNGS
VTSCLELNLYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEA
DLEDNWETLNDNLKVIEKAAAQVKDALTKMRAAALDAQMKDFRHGFDILV
GQIDDALKLVKEAQAAAEQLKTTRNAYIQKYLVSHRKALTTIIITLIIFF
LCFLPYHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYF
AGENFKDRLKSALRK
Ligand information
Ligand IDKNW
InChIInChI=1S/C30H30ClFN2O7/c31-23-14-11-21(32)17-20(23)5-1-2-16-40-22-12-9-19(10-13-22)29(37)33-24-6-3-7-25-28(24)41-26(30(38)39)18-34(25)15-4-8-27(35)36/h3,6-7,9-14,17,26H,1-2,4-5,8,15-16,18H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1
InChIKeyJCUVQOJHURMRKB-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3)OCCCCc4cc(ccc4Cl)F
CACTVS 3.385OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCc4cc(F)ccc4Cl)cc3)cccc12)C(O)=O
FormulaC30 H30 Cl F N2 O7
Name(2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid;
ONO-2570366
ChEMBL
DrugBank
ZINC
PDB chain6rz6 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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PDB6rz6 Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		K37 Y119 Y123 S170 M201 N202 R267 L271 H284
Binding residue
(residue number reindexed from 1)		K9 Y91 Y95 S139 M168 N169 R310 L314 H327
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.54,IC50=2.9nM
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:6rz6, PDBe:6rz6, PDBj:6rz6
PDBsum6rz6
PubMed31811124
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9NS75

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