Structure of PDB 8dv4 Chain A Binding Site BS02

Receptor Information
>8dv4 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKPWSK
GNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGCELH
SGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQGIM
ETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRLQLV
CHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVADGE
AAGLSCRVKHSSLEGQDIILYWR
Ligand information
Ligand IDPIE
InChIInChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1
InChIKeyPDLAMJKMOKWLAJ-OJERQSHOSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC43 H80 O13 P
Name1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
ChEMBL
DrugBankDB02144
ZINC
PDB chain8dv4 Chain D Residue 501 [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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PDB8dv4 alpha beta T-cell receptor recognition of self-phosphatidylinositol presented by CD1b.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y73 F77 G153 I154 T157 C166
Binding residue
(residue number reindexed from 1)		Y68 F72 G148 I149 T152 C161
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8dv4, PDBe:8dv4, PDBj:8dv4
PDBsum8dv4
PubMed36587766
UniProtP29016|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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