Structure of PDB 4tlm Chain A Binding Site BS02

Receptor Information
>4tlm Chain A (length=796) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKIVNIGAVLSTKKHEQIFREAVNQANFFHFTRKIQLNATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPAPTDHLTPTPISYTAGFYRIPVIGLT
TRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHE
GRAAQKKLETLLEEKESKADKVLQFEPGTKNLTALLLEAKELEARVIILS
ASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLI
NGKNESAHISDAVAVVAQAIHELFEMEQITDPPRGCVGNTNIWKTGPLFK
RVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFDGSYI
IQNDRKIIWPGGETERPQGYQMSTRLKIVTIHQEPFVYVRPTTSDGTCRE
EYTINGDPIKKVICNGPDETIPGRPTVPQCCYGFCVDLLIKLAREMDFTY
EVHLVADGKFGTQERVNNSNAAAWNGMMGELLSGQADMIVAPLTINNERA
QYIEFSKPFKYQGLTILVKKEIPRDSFMQPFQSTLWLLVGLSVHVVAVML
YLLDRFSLTLSSAMWFSWRVLLNSGLGEGAPRSFSARILGMVWAGFAMII
VASYTANLAAFLVLRRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQV
ELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLV
TTGELFFRSGFGIGMRKDSPWKQEVSLNILKSHENGFMEELDKTWVRYQE
CDSRSNAPATLTFENMAGVFMLVAGGIVAGIFLIFIEIAYKSRAEA
Ligand information
Ligand IDQEM
InChIInChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKeyWVZSEUPGUDIELE-HTAPYJJXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
CACTVS 3.370C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
OpenEye OEToolkits 1.7.0CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O
OpenEye OEToolkits 1.7.0C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O
FormulaC22 H29 N O2
Name4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
ChEMBLCHEMBL305195
DrugBank
ZINCZINC000000007042
PDB chain4tlm Chain A Residue 905 [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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PDB4tlm NMDA receptor structures reveal subunit arrangement and pore architecture.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		Y109 S132 I133 L135
Binding residue
(residue number reindexed from 1)		Y87 S110 I111 L113
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004972 NMDA glutamate receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005515 protein binding
GO:0015276 ligand-gated monoatomic ion channel activity
GO:0015280 ligand-gated sodium channel activity
GO:0022849 glutamate-gated calcium ion channel activity
GO:0038023 signaling receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0007268 chemical synaptic transmission
GO:0010043 response to zinc ion
GO:0019722 calcium-mediated signaling
GO:0034220 monoatomic ion transmembrane transport
GO:0035235 ionotropic glutamate receptor signaling pathway
GO:0035725 sodium ion transmembrane transport
GO:0042391 regulation of membrane potential
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0017146 NMDA selective glutamate receptor complex
GO:0043005 neuron projection
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0098839 postsynaptic density membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4tlm, PDBe:4tlm, PDBj:4tlm
PDBsum4tlm
PubMed25008524
UniProtA0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

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