Structure of PDB 5vdi Chain B Binding Site BS04

Receptor Information
>5vdi Chain B (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APMSPSDFLDKLMGRTSGYDARIRPNFKGPPVQVTCNIFINSFGSIAETT
MDYRVNIFLRQKWNDPRLAYSEYPDDSLDLDPSMLDSIWKPDLFFANEKG
ANFHEVTTDNKLLRIFKNGNVLYSIRLTLTLSCPMDLKNFPMDVQTCIMQ
LESFGYTMNDLIFEWQDEAPVQVAEGLTLPQFLLKEEKDLRYCTKHYNTG
KFTCIEVRFHLERQMGYYLIQMYIPSLLIVILSWVSFWINMDAAPARVAL
GITTVLTMTTQSSGSRASLPKVSYVKAIDIWMAVCLLFVFSALLEYAAVN
FVSRAGTKVFIDRAKKIDTISRACFPLAFLIFNIFYWVIYKIL
Ligand information
Ligand ID7C6
InChIInChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1
InChIKeyMXNQASHPCAMJHG-UCMVZMLTSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O
OpenEye OEToolkits 2.0.6CC1C2C(CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C
CACTVS 3.385C[C@H]1[C@@H]2[C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2[C@H](CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C
CACTVS 3.385C[CH]1[CH]2[CH](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O
FormulaC19 H19 N3 O5 S
Name(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one
ChEMBLCHEMBL4070615
DrugBank
ZINCZINC000584905410
PDB chain5vdi Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vdi Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I28 R29 F32 G160 Y161
Binding residue
(residue number reindexed from 1)		I23 R24 F27 G155 Y156
Annotation score1
Binding affinityBindingDB: EC50=50nM,Kd=11nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0016594 glycine binding
GO:0022824 transmitter-gated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:5vdi, PDBe:5vdi, PDBj:5vdi
PDBsum5vdi
PubMed28479061
UniProtO75311|GLRA3_HUMAN Glycine receptor subunit alpha-3 (Gene Name=GLRA3)

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