Structure of PDB 5wki Chain A Binding Site BS01

Receptor Information

>5wki Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKPWSK
GNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGCELH
SAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQGIMET
VRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSGRLQLVCHVSG
FYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVADGEAAGLS
CRVKHSSLEGQDIILYW

Ligand information

Ligand ID

CUY

InChI

InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3

InChIKey

JKKQRJTZBKHHOI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
ACDLabs 12.01	C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC

Formula

C42 H84 O2

Name

tetracosyl octadecanoate

ChEMBL

DrugBank

ZINC

PDB chain

5wki Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5wki A molecular basis of human T cell receptor autoreactivity toward self-phospholipids.
Resolution	2.75 Å
Binding residue (original residue number in PDB)	V12 Q14 F70 Y73 G98 L114
Binding residue (residue number reindexed from 1)	V7 Q9 F65 Y68 G93 L107
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5wki, PDBe:5wki, PDBj:5wki
PDBsum	5wki
PubMed	29054999
UniProt	P29016\|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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