Structure of PDB 3are Chain C Binding Site BS01

Receptor Information
>3are Chain C (length=203) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQVEQSPQSLVVRQGENSVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKDFACANAFNNSIIPEDTFF
PSP
Ligand information
Ligand ID4GH
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
InChIKeySBJWEMJDCMAIOT-AHRAGLCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
FormulaC50 H99 N O7
NameN-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
ChEMBLCHEMBL555840
DrugBank
ZINCZINC000087528267
PDB chain3are Chain A Residue 601 [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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PDB3are A molecular basis for the exquisite CD1d-restricted antigen specificity and functional responses of natural killer T cells
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P28 R95
Binding residue
(residue number reindexed from 1)		P28 R94
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.21,Kd=617nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3are, PDBe:3are, PDBj:3are
PDBsum3are
PubMed21376639
UniProtP01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

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