Structure of PDB 5wl1 Chain A Binding Site BS01

Receptor Information

>5wl1 Chain A (length=280) 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
GEAAGLSCRVKHSSLEGQDIILYWRGSGLN

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

5wl1 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	5wl1 A molecular basis of human T cell receptor autoreactivity toward self-phospholipids.
Resolution	1.38 Å
Binding residue (original residue number in PDB)	V12 Q14 H38 F70 Y73 F84 F88 I96 G98 G116 F123 L124 Y151
Binding residue (residue number reindexed from 1)	V9 Q11 H35 F67 Y70 F81 F85 I93 G95 G113 F120 L121 Y148
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5wl1, PDBe:5wl1, PDBj:5wl1
PDBsum	5wl1
PubMed	29054999
UniProt	P29016\|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)

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