Structure of PDB 6iiv Chain A Binding Site BS01

Receptor Information
>6iiv Chain A (length=461) Species: 562,1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLE
DKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRN
AYIQKYLPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGA
RRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFM
GVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWA
AALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSV
GLSFLLNTVSVATLCHVYHGMKKYTCTVCGYIYNPEDGDPDNGVNPGTDF
KDIPDDWVCPLCGVGKDQFEEVEERDSEVEMMAQALGIMVVASVCWLPLL
VFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFR
RAVLRRLQPRL
Ligand information
Ligand IDA90
InChIInChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyIULOBWFWYDMECP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O
CACTVS 3.385OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
FormulaC16 H16 Cl N O4 S
Name2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid;
Daltroban
ChEMBLCHEMBL71685
DrugBank
ZINCZINC000000608296
PDB chain6iiv Chain A Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iiv Structural basis for ligand recognition of the human thromboxane A2receptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T81 V85 H89 M112 G116 S181 W182 F184 W258 L294 R295 T298 Q301
Binding residue
(residue number reindexed from 1)		T173 V177 H181 M204 G208 S273 W274 F276 W396 L432 R433 T436 Q439
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.85,Ki=140nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004960 thromboxane 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
GO:0043448 alkane catabolic process
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6iiv, PDBe:6iiv, PDBj:6iiv
PDBsum6iiv
PubMed30510189
UniProtP00268|RUBR_CLOPA Rubredoxin;
P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P21731|TA2R_HUMAN Thromboxane A2 receptor (Gene Name=TBXA2R)

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