Structure of PDB 4tlm Chain C Binding Site BS01

Receptor Information
>4tlm Chain C (length=750) 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
IQNDRKIIWPGGETERYQMSTRLKIVTIHQEPFVYVRPTTSDGTCREEYT
INGDPIKKVICNGPDETIPGRPTVPQCCYGFCVDLLIKLAREMDFTYEVH
LVADGKLLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILDSFMQPF
QSTLWLLVGLSVHVVAVMLYLLDRFSTLSSAMWFSWRVLLNSGLGEGAPR
SFSARILGMVWAGFAMIIVASYTANLAAFLVLRRPEERITGINDPRLRNP
SDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNK
LHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQEVSLN
ILKSHENGFMEELDKTWVRYTLTFENMAGVFMLVAGGIVAGIFLIFIEIA
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 C Residue 903 [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 T110 S132 I133 L135
Binding residue
(residue number reindexed from 1)		Y87 T88 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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