Structure of PDB 9b4e Chain B Binding Site BS03

Receptor Information
>9b4e Chain B (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDDVNYKMHFRMINEQQVEDITIDFFYRPHTITLLSFTIVSLMYFAFTRD
DSVPEDNIWRGILSVIFFFLIISVLAFPNGPFTRPHPALWRMVFGLSVLY
FLFLVFLLFLNFEQVKSLMYWLDPNLRYATRNCHVITWERIISHFDIFAF
GHFWGWAMKALLIRSYGLCWTISITWELTELFFMHLLPNFAECWWDQVIL
DILLCNGGGIWLGMVVCRFLEMRTYHWASFKDIHTTTGKIKRAVLQFTPA
SWTYVRWFDPKSSFQRVAGVYLFMIIWQLTELNTFFLKHIFVFQASHPLS
WGRILFIGGITAPTVRQYYAYLTDTQCKRVGTQCWVFGVIGFLEAIVCIK
FGQDLFSKTQILYVVLWLLCVAFTTFLCLYGMIWYAEHY
Ligand information
Ligand IDP5S
InChIInChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
InChIKeyTZCPCKNHXULUIY-RGULYWFUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
ACDLabs 12.01O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
FormulaC42 H82 N O10 P
NameO-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine;
phosphatidyl serine
ChEMBLCHEMBL4297669
DrugBankDB00144
ZINCZINC000085588270
PDB chain9b4e Chain B Residue 602 [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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PDB9b4e Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F93 R95 L100 F267 T268 P269 A270 S271 W272 T273 G329 R336
Binding residue
(residue number reindexed from 1)		F82 R84 L89 F247 T248 P249 A250 S251 W252 T253 G309 R316
Annotation score1
External links
PDB RCSB:9b4e, PDBe:9b4e, PDBj:9b4e
PDBsum9b4e
PubMed39208797
UniProtP48651|PTSS1_HUMAN Phosphatidylserine synthase 1 (Gene Name=PTDSS1)

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