Structure of PDB 7qt0 Chain A Binding Site BS01

Receptor Information
>7qt0 Chain A (length=215) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQQPGAELVKPGASVKVSCKASGYTFTNYWMYWVKQRPGQGLEWIGR
IHPSDSDTNYNQKFKGKATLTVDKSSSTAYMQLSSLTSEDSAVYYCAIEI
YDGYNTMDYWGQGTSVTVSSAKTTPPSVYPLAPGNSMVTLGCLVKGYFPE
PVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSQTVTCNVA
HPASSTKVDKKIVPR
Ligand information
Ligand IDFD0
InChIInChI=1S/C29H43N7O8/c1-2-28(42)36(21-7-4-3-5-8-21)22-11-14-35(15-12-22)16-13-30-23(37)9-6-10-24(38)31-17-25(39)32-18-26(40)33-19-27(41)34-20-29(43)44/h3-5,7-8,22H,2,6,9-20H2,1H3,(H,30,37)(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,43,44)
InChIKeyWBAFWCQXKNZRIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2CCN(CC2)CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
CACTVS 3.385CCC(=O)N(C1CCN(CCNC(=O)CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O)CC1)c2ccccc2
FormulaC29 H43 N7 O8
Name2-[2-[2-[2-[[5-oxidanylidene-5-[2-[4-[phenyl(propanoyl)amino]piperidin-1-yl]ethylamino]pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7qt0 Chain A Residue 301 [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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PDB7qt0 A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		Y35 I98 E99 Y101 D108
Binding residue
(residue number reindexed from 1)		Y35 I98 E99 Y101 D108
Annotation score1
External links