Structure of PDB 3vwk Chain A Binding Site BS01

Receptor Information
>3vwk Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSNDSDTVRSLKPWSQG
TFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVHN
NFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTRETVQWL
LNGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGRLLLVCHVSGFYP
KPVWVKWMTQPGDILPNADETWYLRATLDVLSCRVKHSSLEGQDIVLYW
Ligand information
Ligand ID4GH
InChIInChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1
InChIKeySBJWEMJDCMAIOT-AHRAGLCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(CC(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
ACDLabs 12.01O=C(NC(COC1OC(CC(O)C1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H](C[C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)C[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCC
FormulaC50 H99 N O7
NameN-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide
ChEMBLCHEMBL555840
DrugBank
ZINCZINC000087528267
PDB chain3vwk Chain A 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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PDB3vwk Human and mouse type I natural killer T cell antigen receptors exhibit different fine specificities for CD1d-antigen complex
Resolution2.935 Å
Binding residue
(original residue number in PDB)		Y73 S76 F84 W131 D151 W153 T154 C166
Binding residue
(residue number reindexed from 1)		Y67 S70 F78 W120 D140 W142 T143 C155
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3vwk, PDBe:3vwk, PDBj:3vwk
PDBsum3vwk
PubMed22995911
UniProtP15813|CD1D_HUMAN Antigen-presenting glycoprotein CD1d (Gene Name=CD1D)

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