Structure of PDB 6whu Chain A Binding Site BS01

Receptor Information
>6whu Chain A (length=789) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIVNIGAVLSTRKHEQMFREAVNQANKRIQLQATSVTHKPNAIQMALSVC
EDLISSQVYAILVSHTPTPVSYTAGFYRIPVLGLTTRMSIYSDKSIHLSF
LRTVPPYSHQSSVWFEMMRVYNWNHIILLVSDDHEGRAAQKRLETLLEER
ERGPKAEKVLQFDPGTKNVTALLMEARELEARVIILSASEDDAATVYRAA
AMLDMTGSGYVWLVGEREISGNALRYAPDGIIGLQLINGKNESAHISDAV
GVVAQAVHELLEKENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYADGVT
GRVEFNEDGDRKFAQYSIMNLQNRKLVQVGIYNGTHVIPNDRKIIWPGGE
TEKPRGYQMSTRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVI
CTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMQFTYEVHLVADGKFG
TQERVQNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKY
QGLTILVKKEIPRSTLDSFMQPFQSTLWLLVGLSVHVVAVMLYLLDRFST
LSSAMWFSWGVLLNSGIGEGAPRSFSARILGMVWAGFAMIIVASYTANLA
AFLVLDRPEERITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTM
YRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGEL
FFRSGFGIGMRKDSPWKQQVSLSILKSHENGFMEDLDKTWVRYQECDSRS
NAPATLTCENMAGVFMLVAGGIVAGIFLIFIEIAYKRHK
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 chain6whu Chain A Residue 1001 [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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PDB6whu Structural Basis of Functional Transitions in Mammalian NMDA Receptors.
Resolution3.93 Å
Binding residue
(original residue number in PDB)		Q426 F505 P537 T539 R544 Q707 S708 W752 D753
Binding residue
(residue number reindexed from 1)		Q370 F449 P481 T483 R488 Q634 S635 W679 D680
Annotation score1
Binding affinityBindingDB: Ki=6.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0015276 ligand-gated monoatomic ion channel activity
GO:0038023 signaling receptor activity
Biological Process
GO:0006811 monoatomic ion transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6whu, PDBe:6whu, PDBj:6whu
PDBsum6whu
PubMed32610085
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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