Structure of PDB 4z36 Chain A Binding Site BS01

Receptor Information
>4z36 Chain A (length=382) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCFYNESIAFFYNRSGKHLATEWNTVSKLVMGLGITVCIFIMLANLLVMV
AIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWL
LRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIW
TMAIVMGAIPSVGWNCICDIENCSNMAPLYSCSYLVFWAIFNLVTFVVMV
VLYAHIFGYVADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKGMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQK
YLRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDCCCPQCDVLAYEKF
FLLLAEFNSAMNPIIYSYRDKEMSATFRQILG
Ligand information
Ligand IDON3
InChIInChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1
InChIKeyFVESDCZDESZGHA-URLMMPGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
CACTVS 3.385COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
CACTVS 3.385COc1cc(cc(OC)c1C)[CH](O)[CH](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
ACDLabs 12.01c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2)C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O
FormulaC31 H34 O7
Name1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid;
ONO-3080573
ChEMBL
DrugBank
ZINCZINC000230520713
PDB chain4z36 Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z36 Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V52 M106 T109 Q125 I128 M198 W210 W271 G274 L278 E293 K294 F296 L297
Binding residue
(residue number reindexed from 1)		V30 M84 T87 Q103 I106 M176 W188 W326 G329 L333 E348 K349 F351 L352
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0070915 lysophosphatidic acid receptor activity
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
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Cellular Component
External links
PDB RCSB:4z36, PDBe:4z36, PDBj:4z36
PDBsum4z36
PubMed26091040
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q92633|LPAR1_HUMAN Lysophosphatidic acid receptor 1 (Gene Name=LPAR1)

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