Structure of PDB 6v7y Chain A Binding Site BS01

Receptor Information
>6v7y Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRLFPLRCLQISSFANSSWTRTDGLAWLGELQTHSWSNDSDTVRSLKPW
SQGTFSDQQWETLQHIFRVYRSSFTRDVKEFAKMLRLSYPLELQVSAGCE
VHPGNASNNFFHVAFQGKDILSFQGTSWEPTQEAPLWVNLAIQVLNQDKW
TRETVQWLLNGTCPQFVSGLLESGKSELKKQVKPKAWLSRGPSPGRLLLV
CHVSGFYPKPVWVKWMREQEQQGTQPGDILPNADETWYLRATLDVVAGAA
GLSCRVKHSSLEGQDIVLYW
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 chain6v7y Chain A Residue 403 [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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PDB6v7y A single-domain bispecific antibody targeting CD1d and the NKT T-cell receptor induces a potent antitumor response.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C9 H35 W37 W60 F67 Y70 S73 F74 D77 W128 D148 W150 T151 V155 L158 C163 F166
Binding residue
(residue number reindexed from 1)		C9 H35 W37 W60 F67 Y70 S73 F74 D77 W128 D148 W150 T151 V155 L158 C163 F166
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6v7y, PDBe:6v7y, PDBj:6v7y
PDBsum6v7y
PubMed
UniProtP15813|CD1D_HUMAN Antigen-presenting glycoprotein CD1d (Gene Name=CD1D)

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