Structure of PDB 9b4e Chain A Binding Site BS05

Receptor Information

>9b4e Chain A (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 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

Software	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

PDB chain

9b4e Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9b4e Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	F168 G171 H172 I324
Binding residue (residue number reindexed from 1)	F148 G151 H152 I304
Annotation score	1

External links

PDB	RCSB:9b4e, PDBe:9b4e, PDBj:9b4e
PDBsum	9b4e
PubMed	39208797
UniProt	P48651\|PTSS1_HUMAN Phosphatidylserine synthase 1 (Gene Name=PTDSS1)

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