Structure of PDB 8sx8 Chain A Binding Site BS01 |
| >8sx8 Chain A (length=1175) Species: 9913 (Bos taurus)
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FFWWLNPLFKIGHKRRLEEDDMYSVLPEDRSQHLGEELQGYWDQEVLRAE
KDAREPSLTKAIIKCYWKSYVVLGIFTLIEESTRVVQPIILGKIIGYFEN
YDPSDSAALYEAHGYAGVLSACTLVLAILHHLYFYHVQCAGMRLRVAMCH
MIYRKALRLSNSAMGKTTTGQIVNLLSNDVNKFDQVTIFLHFLWAGPLQA
IVVTALLWMEIGISCLAGMAVLIILLPLQSCIGKLFSSLRSKTAAFTDTR
IRTMNEVITGIRIIKMYAWEKSFADLITNLRRKEISKILRSSYLRGMNLA
SFFVASKIIVFVTFTTYVFLGNVITASRVFVAVSLYGAVRLTVTLFFPSA
VEKVSEAFVSIRRIKNFLLLDEIVNVQDFTAFWDKASDTPTLQSLSFTVR
PGELLAVVGPVGAGKSSLLSAVLGELPPNQGQVSVHGRIAYVSQQPWVFS
GTVRSNILFGKKYEKERYEKVIKACALKKDLQLLEDGDLTMIGDRGTTLS
GGQKARVNLARAVYQDADIYLLDDPLSAVDAEVSRHLFELCICQALHEKI
RILVTHQLQYLKAASQILILKDGQMVQKGEGKVGFKAYKNYFTAGAHWFI
IIFLILVNLAAQVSYILQDWWLSYWANQQSALTEKLDLNWYLGIYSGLTA
STVLFGIVRSLLVFFVLVSSSQTLHNQMFESILRAPVLFFDRNPIGRILN
RFSKDIGHMDDLLPLTYLDFIQTFLQVIGVVGVAVAVIPWIAIPLVPLGI
VFFVLRRYFLETSRDVKRLESTTRSPVFSHLSSSLQGLWTIRAYKAEQRF
QELFDSHQDLHSEAWFLFLTTSRWFAVRLDAICAVFVIVVAFGSLILAKT
LDAGQVGLALSYALTLMGMFQWCVRQSAEVENMMISVERVIEYTDLEKEA
PWEYQKRPLPSWPHEGVIIFDNVNFSYSLDGPLVLKHLTALIKSKEKVGI
VGRTGAGKSSLIAALFRLSEPEGKIWIDKILTTEIGLHDLRKKMSIIPQE
PVLFTGTMRKNLDPFNEHSDEELWNALEEVQLKEAIEDLPGKMDTELAES
GSNFSVGQRQLVCLARAILRKNRILIIDEATANVDPRTDELIQKKIREKF
AHCTVLTIAHRLNTIIDSDKIMVLDSGRLKEYDEPYVLLQNRDSLFYKMV
QQLGKAEAAALTETAKQVYFKRNYP |
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| Ligand ID | XPG |
| InChI | InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 |
| InChIKey | GMVPRGQOIOIIMI-DWKJAMRDSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(O)CCCCCCC1C(=O)CC(O)C1/C=C/C(O)CCCCC | | OpenEye OEToolkits 1.7.6 | CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O | | OpenEye OEToolkits 1.7.6 | CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O | | CACTVS 3.385 | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O | | CACTVS 3.385 | CCCCC[CH](O)C=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O |
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| Formula | C20 H34 O5 |
| Name | 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid;
Prostaglandin E1 |
| ChEMBL | CHEMBL495 |
| DrugBank | DB00770 |
| ZINC | ZINC000003813088
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| PDB chain | 8sx8 Chain A Residue 1401
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