Structure of PDB 5u8c Chain B Binding Site BS01

Receptor Information
>5u8c Chain B (length=283) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDDNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGM
NVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEV
VYQRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKK
FQRPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVS
LKTGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGS
PWKRQIDLALLQFVGDGEMEELETLWLTGICHN
Ligand information
Ligand ID84J
InChIInChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1
InChIKeyXXZGNAZRWCBSBK-HUTHGQBESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
CACTVS 3.385C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3
ACDLabs 12.01C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O
FormulaC17 H17 Br N3 O5 P
Name[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000013829431
PDB chain5u8c Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u8c Novel Mode of Antagonist Binding in NMDA Receptors Revealed by the Crystal Structure of the GluN1-GluN2A Ligand-Binding Domain Complexed to NVP-AAM077.
Resolution1.598 Å
Binding residue
(original residue number in PDB)		H88 S114 T116 R121 G172 S173 T174 Y214 D215
Binding residue
(residue number reindexed from 1)		H85 S111 T113 R118 G169 S170 T171 Y211 D212
Annotation score1
Binding affinityMOAD: Ki=29.58nM
PDBbind-CN: -logKd/Ki=7.53,Ki=29.58nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5u8c, PDBe:5u8c, PDBj:5u8c
PDBsum5u8c
PubMed28468946
UniProtQ00959|NMDE1_RAT Glutamate receptor ionotropic, NMDA 2A (Gene Name=Grin2a)

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