Structure of PDB 8dv3 Chain A Binding Site BS01

Receptor Information
>8dv3 Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQGPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKPW
SKGNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGCE
LHSGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQG
IMETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRLQ
LVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVAD
GEAAGLSCRVKHSSLEGQDIILYWRGSGLND
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 chain8dv3 Chain A Residue 1212 [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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PDB8dv3 alpha beta T-cell receptor recognition of self-phosphatidylinositol presented by CD1b.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L66 I69 V72 Y73 A100 V126 C131 I148 Q152 G153 I154 M155 Y169
Binding residue
(residue number reindexed from 1)		L63 I66 V69 Y70 A97 V123 C128 I145 Q149 G150 I151 M152 Y166
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8dv3, PDBe:8dv3, PDBj:8dv3
PDBsum8dv3
PubMed36587766
UniProtP29016|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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