Structure of PDB 6rz7 Chain A Binding Site BS01

Receptor Information
>6rz7 Chain A (length=360) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTIENFKREFFPIVYLIIFFVGVLGNGLSIYVFLQPYKKSTSVNVFMLNL
AISNLLFISTLPFRADYYLRGSNWIFGDLACRIMSYSLYVNMYSSIYFLT
VLSVVRYLAMVHPVTSIRSAWILCGIIWILIMASSIMLLDSSVTSCLELN
LYKIAKLQTMNYIALVVGCLLPFFTLSICYLLIIRVLLKVEADLEDNWET
LNDNLKVIEKADNAAQVKDALTKMRAAALDDFRHGFDILVGQIDDALKLA
NEGKVKEAQAAAEQLKTTRNAYIQKYLVSHRKALTTIIITLIIFFLCFLP
YHTLRTVHLTTWKVGLCKDRLHKALVITLALAAANACFNPLLYYFAGENF
KDRLKSALRK
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 chain6rz7 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rz7 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 S169 S170 L198 M201 N202 A205 G209 R267 H270 L271 H284
Binding residue
(residue number reindexed from 1)		K7 Y89 Y93 S134 S135 L157 M160 N161 A164 G168 R305 H308 L309 H322
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:6rz7, PDBe:6rz7, PDBj:6rz7
PDBsum6rz7
PubMed31811124
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q9NS75

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