Structure of PDB 1pbq Chain A Binding Site BS01

Receptor Information
>1pbq Chain A (length=274) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGVPQCCYGF
CIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSG
QADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRN
PSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDN
KLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSL
SILKSHENGFMEDLDKTWVRYQEC
Ligand information
Ligand IDDK1
InChIInChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
InChIKeyBGKFPRIGXAVYNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl
CACTVS 3.341OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
ACDLabs 10.04Clc1cc2nc(cc(O)c2c(Cl)c1)C(=O)O
FormulaC10 H5 Cl2 N O3
Name5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID;
DCKA;
5,7-DICHLOROKYNURENIC ACID
ChEMBLCHEMBL50267
DrugBankDB01931
ZINCZINC000008660423
PDB chain1pbq Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pbq Mechanisms of activation, inhibition and specificity: crystal structures of the NMDA receptor NR1 ligand-binding core
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q13 F16 F92 P124 L125 T126 R131 W223 D224 F250
Binding residue
(residue number reindexed from 1)		Q9 F12 F76 P108 L109 T110 R115 W207 D208 F234
Annotation score1
Binding affinityMOAD: Ki=0.54uM
PDBbind-CN: -logKd/Ki=6.27,Ki=0.54uM
BindingDB: Ki=40nM,EC50=330nM,IC50=860nM
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:1pbq, PDBe:1pbq, PDBj:1pbq
PDBsum1pbq
PubMed12805203
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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