Structure of PDB 4z35 Chain A Binding Site BS01

Receptor Information
>4z35 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
TMAIVMGAIPSVGWNCICDIENCSNMAPLYSDSYLVFWAIFNLVTFVVMV
VLYAHIFGYVADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDA
QKAMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQK
YLRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDVCCPQCDVLAYEKF
FLLLAEFNSAMNPIIYSYRDKEMSATFRQILG
Ligand information
Ligand IDON9
InChIInChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1
InChIKeyURHZQBASTULQKJ-VVFBEHOQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC
ACDLabs 12.01CC(c1c(cc(cc1OC)C(C(CC2Cc3c(C2)cccc3)Cn4cc(CCC(=O)O)c(C(=O)OC)c4)O)OC)=O
CACTVS 3.385COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC
FormulaC32 H37 N O8
Name3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid;
ONO-9910539
ChEMBL
DrugBank
ZINCZINC000230520661
PDB chain4z35 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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PDB4z35 Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K39 T113 R124 Q125 I128 D129 M198 W210 W271 G274 L278 E293 F296 L297
Binding residue
(residue number reindexed from 1)		K17 T91 R102 Q103 I106 D107 M176 W188 W326 G329 L333 E348 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:4z35, PDBe:4z35, PDBj:4z35
PDBsum4z35
PubMed26091040
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q92633|LPAR1_HUMAN Lysophosphatidic acid receptor 1 (Gene Name=LPAR1)

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