Structure of PDB 5lm4 Chain A Binding Site BS02

Receptor Information
>5lm4 Chain A (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDVKSFLRRNALLLLTVLAVILGVVLGFLLRPYPLSPREVKYFAFPGELL
MRMLKMLILPLIVSSLITGLASLDAKASGRLGMRAVVYYMSTTIIAVVLG
IILVLIIEVLDCFLDLARNIFPSNLVSAAFRSYSTQEVEGMNILGLVVFS
IVFGIALGKMGEQGQLLVDFFNSLNEATMKLVAIIMWYAPLGILFLIAGK
IVEGMYMVTVIVGLVIHGLIVLPLIYFLITRKNPFVFIAGILQALITALG
TSSSSATLPITFKCLEENNGVDKRITRFVLPVGATINMDGTALYEAVAAI
FIAQDFGQIITISITATAASIGAAGIPQAGLVTMVIVLTAVGLPTDDITL
IIAVDWLLDRFRTMVNVLGDALGAGIVEHLSRKELEKQD
Ligand information
Ligand ID6Z6
InChIInChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1
InChIKeyYBMGNDPBARCLFT-YDONVPIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N
CACTVS 3.385COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N
OpenEye OEToolkits 2.0.5COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N
OpenEye OEToolkits 2.0.5COc1ccc(cc1)C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cccc5)N)C#N
FormulaC27 H22 N2 O3
Name2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain5lm4 Chain A Residue 603 [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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PDB5lm4 Structure and allosteric inhibition of excitatory amino acid transporter 1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		S116 G117 G120 A123 V124 Y127 I231 I235 F369 V373 I377
Binding residue
(residue number reindexed from 1)		S78 G79 G82 A85 V86 Y89 I151 I155 F278 V282 I286
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.88,Kd>131uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015293 symporter activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:5lm4, PDBe:5lm4, PDBj:5lm4
PDBsum5lm4
PubMed28424515
UniProtP43003;
Q15758|AAAT_HUMAN Neutral amino acid transporter B(0) (Gene Name=SLC1A5)

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