Structure of PDB 3ard Chain C Binding Site BS01

Receptor Information
>3ard Chain C (length=202) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQVEQSPQSLVVRQGENSVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKFACANAFNNSIIPEDTFFP
SP
Ligand information
Ligand ID3GH
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1
InChIKeyXFTWWKOPEFGPIP-AYIWZJAFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(CC(C(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)C[CH]1O)[CH](O)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(C(O)CC1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
FormulaC50 H99 N O7
NameN-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
ChEMBLCHEMBL539728
DrugBank
ZINCZINC000087528262
PDB chain3ard Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ard A molecular basis for the exquisite CD1d-restricted antigen specificity and functional responses of natural killer T cells
Resolution3.01 Å
Binding residue
(original residue number in PDB)		P28 N30 R95 G96
Binding residue
(residue number reindexed from 1)		P28 N30 R94 G95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.76,Kd=175nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3ard, PDBe:3ard, PDBj:3ard
PDBsum3ard
PubMed21376639
UniProtP01848|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

[Back to BioLiP]