Structure of PDB 4zak Chain C Binding Site BS01

Receptor Information
>4zak Chain C (length=203) Species: 9606,10090 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQVEQSPQSLVVRQGENCVLQCNYSVTPDNHLRWFKQDTGKGLVSLTVLV
DQKDKTSNGRYSATLDKDAKHSTLHITATLLDDTATYICVVGDRGSALGR
LHFGAGTQLIVIPDIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQS
KDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTF
FPS
Ligand information
Ligand ID4LX
InChIInChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKeyMSKBSPRYFRAUPB-BYSUZVQFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
ACDLabs 12.01C(C(C(O)C(CCCCCCCCCCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(CO)C(O)C(C1O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
FormulaC50 H99 N O8 S
NameN-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
ChEMBL
DrugBank
ZINCZINC000263614538
PDB chain4zak Chain A Residue 305 [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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PDB4zak A Novel Glycolipid Antigen for NKT Cells That Preferentially Induces IFN-gamma Production.
Resolution2.824 Å
Binding residue
(original residue number in PDB)		P29 N31 R95 G96
Binding residue
(residue number reindexed from 1)		P28 N30 R94 G95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zak, PDBe:4zak, PDBj:4zak
PDBsum4zak
PubMed26078271
UniProtA0A0B4J1J9;
A0A0G2JG46;
K7N5M3

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