Structure of PDB 6zin Chain AAA Binding Site BS01

Receptor Information
>6zin Chain AAA (length=441) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYSKVLVTAIYLALFVVGTVGNGVTLFTLARKKSLQSLQSRVDYYLGSLA
LSDLLILLFALPVDLYNFIWVHHPWAFGDAGCKGYYFLREACTYATALNV
VSLSVELYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAIPMLFTMGL
QNLVCTPIVDTATLRVVIQLNTFMSFLFPMLVASILNTVAARRLTVMVHP
GRVQALRRGVLVLRAVVIAFVVCWLPYHVRRLMFVYITALFDFYHYFYML
SNALVYVSAAINPILYNLAEDLVEDWEKARKLLEAARKGQDDEVRILLAN
GADVNTADETGFTPLHLAAWEGHLGIVEVLLKNGADVNANDERGHTPLHL
AAYTGHLEIVEVLLKNGAGVNATDVIGTAPLHLAAMWGHLEIVEVLLKNG
ADVNAQDKFGKTPFDLAIDNGNEDIAEVLQKAATRELEVLF
Ligand information
Ligand IDQ6Q
InChIInChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-
InChIKeyDYLJVOXRWLXDIG-LWXMPVTCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC
FormulaC32 H31 Cl N4 O5
Name2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6zin Chain AAA Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zin Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Resolution2.639 Å
Binding residue
(original residue number in PDB)		Y146 R327 R328 M330 F331 I334 H348 Y351
Binding residue
(residue number reindexed from 1)		Y86 R230 R231 M233 F234 I237 H245 Y248
Annotation score1
Binding affinityBindingDB: Ki=2.6nM,IC50=82nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0016492 G protein-coupled neurotensin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:6zin, PDBe:6zin, PDBj:6zin
PDBsum6zin
PubMed33571132
UniProtP20789|NTR1_RAT Neurotensin receptor type 1 (Gene Name=Ntsr1)

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