Structure of PDB 8kgw Chain A Binding Site BS01

Receptor Information
>8kgw Chain A (length=532) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSVFGNIKVFVLCQGLLQLCQLLYSAYFKSSLTTIEKRFGLSSSSSGLI
SSLNEISNAILIIFVSYFGSRVHRPRLIGIGGLFLAAGAFILTLPHFLSE
PYQSMWGLMVVAQLLAGIGTVPIQPFGISYVDDFSEPSNSPLYISILFAI
SVFGPAFGYLLGSVMLQIFVDYGRVNTAAVNLVPGDPRWIGAWWLGLLIS
SALLVLTSFPFFFFPRAMPIGSLVDFIKRFPCIFLRLLMNSLFVLVVLAQ
CTFSSVIAGLSTFLNKFLEKQYGTSAAYANFLIGAVNLPAAALGMLFGGI
LMKRFVFSLQAIPRIATTIITISMILCVPLFFMGCSTPTVAEVYPACRRD
CSCPDSIFHPVCGDNGIEYLSPCHAGCSNINMSSATSKQLIYLNCSCVTG
GSASAKTGSCPVPCAHFLLPAIFLISFVSLIACISHNPLYMMVLRVVNQE
EKSFAIGVQFLLMRLLAWLPSPALYGLTIDHSCIRWNSLCLGRRGACAYY
DNDALRDRYLGLQMGYKALGMLLLCFISWRVK
Ligand information
Ligand IDP2E
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKeyXEYBRNLFEZDVAW-ARSRFYASSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O
CACTVS 3.341CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CC=CCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC(=O)O)O)O
CACTVS 3.341CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
ACDLabs 10.04O=C1CC(O)C(/C=C/C(O)CCCCC)C1C\C=C/CCCC(=O)O
FormulaC20 H32 O5
Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid;
Prostaglandin E2
ChEMBLCHEMBL548
DrugBankDB00917
ZINCZINC000003830713
PDB chain8kgw Chain A Residue 701 [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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PDB8kgw Molecular mechanism of prostaglandin transporter SLCO2A1
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Q188 F212 S215 V216 F557 M560 R561 W565
Binding residue
(residue number reindexed from 1)		Q124 F148 S151 V152 F460 M463 R464 W468
Annotation score5
External links
PDB RCSB:8kgw, PDBe:8kgw, PDBj:8kgw
PDBsum8kgw
PubMed
UniProtQ92959|SO2A1_HUMAN Solute carrier organic anion transporter family member 2A1 (Gene Name=SLCO2A1)

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