Structure of PDB 4mf3 Chain A Binding Site BS01

Receptor Information
>4mf3 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGF
IYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVI
DFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKS
KISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQ
RNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEK
WWRGNGCP
Ligand information
Ligand IDSXI
InChIInChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
InChIKeyLAKQPSQCICNZII-NOHGZBONSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4C3)C(=O)O
CACTVS 3.385OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](C[C@H]4C3)C(=O)O
ACDLabs 12.01O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
CACTVS 3.385OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
FormulaC17 H20 Cl N5 O3
Name(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
ChEMBLCHEMBL2103869
DrugBank
ZINCZINC000034339219
PDB chain4mf3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mf3 GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: in vitro profile and in vivo analgesic efficacy.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y62 P89 L90 T91 R96 T143 M190 E191 S194 Y217
Binding residue
(residue number reindexed from 1)		Y62 P89 L90 T91 R96 T143 M190 E191 S194 Y217
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:4mf3, PDBe:4mf3, PDBj:4mf3
PDBsum4mf3
PubMed24140446
UniProtP39086|GRIK1_HUMAN Glutamate receptor ionotropic, kainate 1 (Gene Name=GRIK1)

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