Structure of PDB 5i2k Chain A Binding Site BS01

Receptor Information
>5i2k Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHLSIVTLEEAPFVIVEDIDPETCVRNTVPCRKFVKINNSTNEGMNVKKC
CKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRA
VMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPH
DYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTKFNQKGVEDALVSLKTGK
LDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQ
IDLALLQFVGDGEMEELETLWLTGIC
Ligand information
Ligand IDGLU
InChIInChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKeyWHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)CCC(=O)O
OpenEye OEToolkits 1.7.0C(CC(=O)O)C(C(=O)O)N
OpenEye OEToolkits 1.7.0C(CC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[C@@H](CCC(O)=O)C(O)=O
CACTVS 3.370N[CH](CCC(O)=O)C(O)=O
FormulaC5 H9 N O4
NameGLUTAMIC ACID
ChEMBLCHEMBL575060
DrugBankDB00142
ZINCZINC000001482113
PDB chain5i2k Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i2k Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		H87 S113 T115 R120 G171 S172 T173 Y213 D214
Binding residue
(residue number reindexed from 1)		H80 S106 T108 R113 G164 S165 T166 Y206 D207
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:5i2k, PDBe:5i2k, PDBj:5i2k
PDBsum5i2k
PubMed26919761
UniProtQ12879|NMDE1_HUMAN Glutamate receptor ionotropic, NMDA 2A (Gene Name=GRIN2A)

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