Structure of PDB 6v80 Chain A Binding Site BS01

Receptor Information
>6v80 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSNDSDTVRSLKPWSQ
GTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCEVH
PGNASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKWTR
ETVQWLLNGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGPGRLLLV
CHVSGFYPKPVWVKWMRGEQEQQGTQPGDILPNADETWYLRATLDVVAGE
AAGLSCRVKHSSLEGQDIVLYWGS
Ligand information
Ligand IDAGH
InChIInChI=1S/C50H99NO9/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(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKeyVQFKFAKEUMHBLV-BYSUZVQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)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
ACDLabs 10.04O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
FormulaC50 H99 N O9
NameN-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
ChEMBLCHEMBL384200
DrugBankDB12232
ZINCZINC000087496076
PDB chain6v80 Chain A Residue 401 [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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PDB6v80 A single-domain bispecific antibody targeting CD1d and the NKT T-cell receptor induces a potent antitumor response.
Resolution3.53 Å
Binding residue
(original residue number in PDB)		Q14 L29 H38 F70 Y73 F77 D151 W153 T154
Binding residue
(residue number reindexed from 1)		Q9 L24 H33 F65 Y68 F72 D146 W148 T149
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6v80, PDBe:6v80, PDBj:6v80
PDBsum6v80
PubMed
UniProtP15813|CD1D_HUMAN Antigen-presenting glycoprotein CD1d (Gene Name=CD1D)

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