Structure of PDB 6usu Chain A Binding Site BS01

Receptor Information
>6usu 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]
RLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDGSPRH
TVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVKKEWNGMMG
ELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKTRITGINDP
RLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQA
VRDNKLHAFIWDSAVLEFEASQCDLVTTGELFFRSGFGIGMRKDSPWKQN
VSLSILKSHENGFMEDLDKTWVRY
Ligand information
Ligand IDQGM
InChIInChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
InChIKeyUCKHICKHGAOGAP-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl)C(=O)O
CACTVS 3.385OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O
ACDLabs 12.01N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl
CACTVS 3.385OC(=O)[CH]1C[CH](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
FormulaC17 H15 Cl2 N3 O3
Name(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
ChEMBLCHEMBL287327
DrugBank
ZINCZINC000000597480
PDB chain6usu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6usu Structural Basis of Functional Transitions in Mammalian NMDA Receptors.
Resolution2.092 Å
Binding residue
(original residue number in PDB)		Q13 F16 F92 P124 T126 R131 S179 S180 W223 D224 F250
Binding residue
(residue number reindexed from 1)		Q9 F12 F85 P113 T115 R120 S167 S168 W211 D212 F237
Annotation score1
Binding affinityBindingDB: Ki=6.3nM
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:6usu, PDBe:6usu, PDBj:6usu
PDBsum6usu
PubMed32610085
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

[Back to BioLiP]