Structure of PDB 8r36 Chain A Binding Site BS01

Receptor Information

>8r36 Chain A (length=254) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYD
VKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFS
KPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKIS
TYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNC
NLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWR
GNGC

Ligand information

Ligand ID

KAI

InChI

InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

InChIKey

VLSMHEGGTFMBBZ-OOZYFLPDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=C)C1CNC(C1CC(=O)O)C(=O)O
CACTVS 3.341	CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C1NCC(\C(=C)C)C1CC(=O)O
OpenEye OEToolkits 1.5.0	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
CACTVS 3.341	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O

Formula

C10 H15 N O4

Name

3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE;
KAINATE

PDB chain

8r36 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8r36 Crystal structure of the GluK1 ligand-binding domain with kainate and the full-spanning positive allosteric modulator BPAM538.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	E441 Y489 P516 T518 R523 G688 S689 T690 E738
Binding residue (residue number reindexed from 1)	E11 Y59 P86 T88 R93 G138 S139 T140 E188
Annotation score	1

External links

PDB	RCSB:8r36, PDBe:8r36, PDBj:8r36
PDBsum	8r36
PubMed	39079583
UniProt	P22756\|GRIK1_RAT Glutamate receptor ionotropic, kainate 1 (Gene Name=Grik1)

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