Structure of PDB 7vui Chain R Binding Site BS01

Receptor Information
>7vui Chain R (length=279) Species: 1397,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVPVVYYSLLLCLGLPANILTVIILSQLVARRQKSVYNYLLALAAADIL
VLFFIVFVDFLLEDFILNMQMPQVPDKIIEVLEFSSIHTSIWITVPLTID
RYIAVCHPLKYHTVSYPARTRKVIVSVYITCFLTSIPYYWWPNIWTEDYI
STSVHHVLIWIHCFTVYLVPCSIFFILNSIIVYKLRRKSNFRLRGYSTGK
TTAILFTITSIFATLWAPRIIMILYHLYGAPIQNRWLVHIMSDIANMLAL
LNTAINFFLYCFISKRFRTMAAATLKAFF
Ligand information
Ligand ID7ZQ
InChIInChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyMWDVCHRYCKXEBY-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
CACTVS 3.385C[CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
CACTVS 3.385C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
FormulaC17 H17 Cl N2 O2
Name3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
ChEMBLCHEMBL3633720
DrugBank
ZINCZINC000003429078
PDB chain7vui Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7vui Molecular insights into ligand recognition and G protein coupling of the neuromodulatory orphan receptor GPR139.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I112 I169 R244 I248 N271
Binding residue
(residue number reindexed from 1)		I87 I144 R219 I223 N246
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004930 G protein-coupled receptor activity
GO:0008188 neuropeptide receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
GO:0042802 identical protein binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007218 neuropeptide signaling pathway
GO:0045493 xylan catabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7vui, PDBe:7vui, PDBj:7vui
PDBsum7vui
PubMed34916631
UniProtP09850|XYNA_NIACI Endo-1,4-beta-xylanase (Gene Name=xlnA);
Q6DWJ6

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