Structure of PDB 4x6e Chain A Binding Site BS01

Receptor Information

>4x6e Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PLSFHVIWIASFKQNLVSGWLSDLQTHTWDSNSSTIVFLWPWSRGNFSNE
EWKELETLFRIRTIRSFEGIRRYAHELQFEYPFEIQVTGGCEGSFLQLAY
QGSDFVSFQNNSWLPYPVAGNMAKHFCKVLNQNQHENDITHNLLSDTCPR
FILGLLDAGKAHLQRQVKPEAWLSHGPSPGPGHLQLVCHVSGFYPKPVWV
MWMRGEQEQQGTQRGDILPSADGTWYLRATLEVAAGEAADLSCRVKHSSL
EGQDIVLYWEGSLVPR

Ligand information

Ligand ID

42H

InChI

InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1

InChIKey

YAMUFBLWGFFICM-PTGWMXDISA-O

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.9.2	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.9.2	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
ACDLabs 12.01	O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.385	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C

Formula

C26 H53 N O7 P

Name

(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

PDB chain

4x6e Chain A Residue 302 [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	4x6e alpha beta T cell antigen receptor recognition of CD1a presenting self lipid ligands.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	W14 H38 W40 W63 F70 S77 G100 L114 W131 L148 C166
Binding residue (residue number reindexed from 1)	W8 H27 W29 W52 F59 S66 G89 L96 W113 L130 C148
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4x6e, PDBe:4x6e, PDBj:4x6e
PDBsum	4x6e
PubMed	25642819
UniProt	P06126\|CD1A_HUMAN T-cell surface glycoprotein CD1a (Gene Name=CD1A)

[Back to BioLiP]