Structure of PDB 4a97 Chain I Binding Site BS02

Receptor Information
>4a97 Chain I (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 IDZPC
InChIInChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1
InChIKeyGBBSUAFBMRNDJC-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl
ACDLabs 12.01O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4
CACTVS 3.370CN1CCN(CC1)C(=O)O[CH]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)O[C@@H]2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl
CACTVS 3.370CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
FormulaC17 H17 Cl N6 O3
Name(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate;
R-ZOPICLONE
ChEMBLCHEMBL250053
DrugBank
ZINCZINC000019632839
PDB chain4a97 Chain J Residue 1318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a97 Pentameric Ligand-Gated Ion Channel Elic is Activated by Gaba and Modulated by Benzodiazepines.
Resolution3.343 Å
Binding residue
(original residue number in PDB)		F19 Y38 R91 I101 N103 E150
Binding residue
(residue number reindexed from 1)		F9 Y28 R81 I91 N93 E140
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:4a97, PDBe:4a97, PDBj:4a97
PDBsum4a97
PubMed23035248
UniProtP0C7B7|ELIC_DICCH Cys-loop ligand-gated ion channel

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