Structure of PDB 4tll Chain B Binding Site BS01

Receptor Information
>4tll Chain B (length=738) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHPNMDIAVILVGTTEEVAIKDVHEKDDFHHLPVTPRVELVTMQESDPKS
IITRICDLMSDKKVQGVVFGDDTDQEAIAQILDFISVQTLTPILGIHGGS
SMIMADKEEASMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQ
DFENKVRSTIENSFVGWELEEVIHLDMSLDDIDSKIQNQLCKLQSPVILL
YCTKEEATYIFEVAHSVGLTGYGFTWIVPSLVAGDTDTVPDEFPTGLISV
SYDEWDYDLPARVRDGIAIITTAASTMLSEHNSIPQSKSSCNNIQESRVY
EAHMLKRYLINVTFEGRDLSFSEDGYQMHPKLVIILLNQERKWERVGKYK
DRSLKMWPVFHLSIVTLEEAPFVIVEDVDPLSGTCMRNTVPCRKQIRPEG
NYIKRCCKGFCIDILKKIAKTVKFTYDLYLVTNGKHGKKINGVWNGMIGE
VVTKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNSPSAFLEP
FSADVWVMMFVMLLIVSAVAVFVKAIWLLWGLVFNNTSKIMVSVWAFFAV
IFLASYTANLAAFMIQRRYVDQVSGLSDKKFQRPNDFSPAFRFGTVPNGS
TERNIRNNYLEMHSYMVKFNQRSVQDALLSLKSGKLDAFIYDAAVLNYMA
GRDEGCKLVTIGSGKVFATTGYGIAIQKDSGWKRQVDLAILQLFGDGEME
ELEALWLTGICHNEKNFYMLAAAMALSLITFIMEHLFY
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 chain4tll Chain B Residue 901 [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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PDB4tll NMDA receptor structures reveal subunit arrangement and pore architecture.
Resolution3.59 Å
Binding residue
(original residue number in PDB)		Q105 T169 Y170 F171 P172 E231
Binding residue
(residue number reindexed from 1)		Q80 T144 Y145 F146 P147 E206
Annotation score1
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:4tll, PDBe:4tll, PDBj:4tll
PDBsum4tll
PubMed25008524
UniProtA7XY94|NMDE2_XENLA Glutamate receptor ionotropic, NMDA 2B (Gene Name=grin2b)

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