Structure of PDB 4a98 Chain H Binding Site BS01

Receptor Information
>4a98 Chain H (length=307) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVEN
TQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSF
SNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEW
WIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFIL
PLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTT
VIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLA
IGCVLVI
Ligand information
Ligand IDBFZ
InChIInChI=1S/C21H23BrFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFRXOAXNCRZNTCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Br
CACTVS 3.370CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Br)ccc13
ACDLabs 12.01Fc3ccccc3C2=NCC(=O)N(c1c2cc(Br)cc1)CCN(CC)CC
FormulaC21 H23 Br F N3 O
Name7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE;
BROMOFLURAZEPAM
ChEMBL
DrugBank
ZINCZINC000095921235
PDB chain4a98 Chain H Residue 1318 [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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PDB4a98 Pentameric Ligand-Gated Ion Channel Elic is Activated by Gaba and Modulated by Benzodiazepines.
Resolution3.61 Å
Binding residue
(original residue number in PDB)		Y175 H177 S180 Q182
Binding residue
(residue number reindexed from 1)		Y165 H167 S170 Q172
Annotation score1
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
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:4a98, PDBe:4a98, PDBj:4a98
PDBsum4a98
PubMed23035248
UniProtP0C7B7|ELIC_DICCH Cys-loop ligand-gated ion channel

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