Structure of PDB 9b4g Chain A Binding Site BS05

Receptor Information

>9b4g Chain A (length=388) Species: 9606 (Homo sapiens)

KDDVNYKMHFRMINEQQVEDITIDFFYRPHTITLLSFTIVSLMYFAFTRD
DSVPEDNIWRGILSVIFFFLIISVLAFPNGPFTRPHPALWRMVFGLSVLY
FLFLVFLLFLNFEQVKSLMYWLDPNLRYATNCHVITWERIISHFDIFAFG
HFWGWAMKALLIRSYGLCWTISITWELTELFFMHLLPNFAECWWDQVILD
ILLCNGGGIWLGMVVCRFLEMRTYHWASFKDIHTTTGKIKRAVLQFTPAS
WTYVRWFDPKSSFQRVAGVYLFMIIWQLTELNTFFLKHIFVFQASHPLSW
GRILFIGGITAPTVRQYYAYLTDTQCKRVGTQCWVFGVIGFLEAIVCIKF
GQDLFSKTQILYVVLWLLCVAFTTFLCLYGMIWYAEHY

Ligand information

• Ligand ID: 6OU
• InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
• InChIKey: FHQVHHIBKUMWTI-OTMQOFQLSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
• Formula: C39 H76 N O8 P
• Name: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
• ZINC: ZINC000008437520
• PDB chain: 9b4g Chain A Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9b4g Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
• Resolution: 2.87 Å
• Binding residue (original residue number in PDB): F168 G171 H172 W174 M178 I324 L325
• Binding residue (residue number reindexed from 1): F147 G150 H151 W153 M157 I303 L304
• Annotation score: 1

External links

• PDB: RCSB:9b4g, PDBe:9b4g, PDBj:9b4g
• PDBsum: 9b4g
• PubMed: 39208797
• UniProt: P48651|PTSS1_HUMAN Phosphatidylserine synthase 1 (Gene Name=PTDSS1)