Structure of PDB 3arf Chain C Binding Site BS01

Receptor Information

>3arf 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 ID

DB3

InChI

InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11+,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1

InChIKey

WSXMIFGRYXQZQZ-HJCGRHBQSA-N

SMILES

Software	SMILES
CACTVS 3.370	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC
ACDLabs 12.01	O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC\C=C/C/C=C/CCCCC
OpenEye OEToolkits 1.7.0	CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)O
OpenEye OEToolkits 1.7.0	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\C/C=C/CCCCC)O)O
CACTVS 3.370	CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC

Formula

C44 H83 N O9

Name

(11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

PDB chain

3arf Chain A Residue 650 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3arf A molecular basis for the exquisite CD1d-restricted antigen specificity and functional responses of natural killer T cells
Resolution	2.9 Å
Binding residue (original residue number in PDB)	P28 N30 R95 G96
Binding residue (residue number reindexed from 1)	P28 N30 R94 G95
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.19,Kd=64nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3arf, PDBe:3arf, PDBj:3arf
PDBsum	3arf
PubMed	21376639
UniProt	P01848\|TRAC_HUMAN T cell receptor alpha chain constant (Gene Name=TRAC)

[Back to BioLiP]