Structure of PDB 6iiu Chain A Binding Site BS01

Receptor Information
>6iiu Chain A (length=460) Species: 562,1501,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLED
KSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNA
YIQKYLPCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGAT
RSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMG
VVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAA
ALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVG
LSFLLNTVSVATLCHVYHGMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFK
DIPDDWVCPLCGVGKDQFEEVEERDSEVEMMAQALGIMVVASVCWLPLLV
FIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRR
AVLRRLQPRL
Ligand information
Ligand IDA8X
InChIInChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChIKeyLDXDSHIEDAPSSA-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
CACTVS 3.385OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c3c(n2CCC(=O)O)CC[C@H](C3)NS(=O)(=O)c4ccc(cc4)F
FormulaC21 H21 F N2 O4 S
Name3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;
Ramatroban
ChEMBLCHEMBL361812
DrugBankDB13036
ZINCZINC000003798772
PDB chain6iiu Chain A Residue 9001 [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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PDB6iiu Structural basis for ligand recognition of the human thromboxane A2receptor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A31 G77 T81 V85 M112 S181 W258 L291 L294 R295 T298 Q301
Binding residue
(residue number reindexed from 1)		A128 G168 T172 V176 M203 S272 W395 L428 L431 R432 T435 Q438
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6iiu, PDBe:6iiu, PDBj:6iiu
PDBsum6iiu
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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