Structure of PDB 3tzv Chain G Binding Site BS01

Receptor Information
>3tzv Chain G (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQVEQSPQSLIILEGKNCTLQCNYTVSPFSNLRWYKQDTGRGPVSLTIMT
FSENTKSNGRYTATLDADTKQSSLHITASQLSDSASYICVVSDRGSTLGR
LYFGRGTQLTVWPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQK
DSDVYITDKCVLDMRSMDFKSNSAVAWSNKDFACANAFNNSIIPEDTFFP
S
Ligand information
Ligand IDLSC
InChIInChI=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
InChIKeyYAMUFBLWGFFICM-ZOGNMOHXSA-O
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.2CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.7.2CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O
ACDLabs 12.01O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
FormulaC26 H53 N O7 P
Name(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
ChEMBL
DrugBank
ZINCZINC000062234213
PDB chain3tzv Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tzv Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor.
Resolution3.056 Å
Binding residue
(original residue number in PDB)		S27 F29
Binding residue
(residue number reindexed from 1)		S27 F29
Annotation score1
External links