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Structure of PDB 9b4g Chain A Binding Site BS07

Receptor Information
>9b4g Chain A (length=388) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDDVNYKMHFRMINEQQVEDITIDFFYRPHTITLLSFTIVSLMYFAFTRD
DSVPEDNIWRGILSVIFFFLIISVLAFPNGPFTRPHPALWRMVFGLSVLY
FLFLVFLLFLNFEQVKSLMYWLDPNLRYATNCHVITWERIISHFDIFAFG
HFWGWAMKALLIRSYGLCWTISITWELTELFFMHLLPNFAECWWDQVILD
ILLCNGGGIWLGMVVCRFLEMRTYHWASFKDIHTTTGKIKRAVLQFTPAS
WTYVRWFDPKSSFQRVAGVYLFMIIWQLTELNTFFLKHIFVFQASHPLSW
GRILFIGGITAPTVRQYYAYLTDTQCKRVGTQCWVFGVIGFLEAIVCIKF
GQDLFSKTQILYVVLWLLCVAFTTFLCLYGMIWYAEHY
Ligand information
Ligand IDA1AIT
InChIInChI=1S/C29H18F8N4O4/c1-27(30,31)12-41-23(20-21(39-40-22(20)25(41)42)18-3-2-4-19-24(18)45-26(43)38-19)13-5-7-16(8-6-13)44-17-10-14(28(32,33)34)9-15(11-17)29(35,36)37/h2-11,23H,12H2,1H3,(H,38,43)(H,39,40)/t23-/m0/s1
InChIKeyOFKFAYQYNRXLHR-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN1[C@H](c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F
CACTVS 3.385CC(F)(F)CN1[CH](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O
OpenEye OEToolkits 2.0.7CC(CN1C(c2c(n[nH]c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F)(F)F)(F)F
CACTVS 3.385CC(F)(F)CN1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1=O
ACDLabs 12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)Oc1ccc(cc1)C1c2c([NH]nc2c2cccc3NC(=O)Oc23)C(=O)N1CC(C)(F)F
FormulaC29 H18 F8 N4 O4
Name(7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain9b4g Chain A Residue 507 [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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PDB9b4g Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		L110 F114 M130 L133 D134 L307 F313 H317 L319 S320 R323
Binding residue
(residue number reindexed from 1)		L99 F103 M119 L122 D123 L286 F292 H296 L298 S299 R302
Annotation score1
External links
PDB RCSB:9b4g, PDBe:9b4g, PDBj:9b4g
PDBsum9b4g
PubMed39208797
UniProtP48651|PTSS1_HUMAN Phosphatidylserine synthase 1 (Gene Name=PTDSS1)

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