Structure of PDB 6tq6 Chain A Binding Site BS03

Receptor Information
>6tq6 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHM
RTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQA
VSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMV
PQAAVMECSSFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQI
FRKLWGQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASD
REAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSW
Ligand information
Ligand IDPGW
InChIInChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1
InChIKeyPAZGBAOHGQRCBP-HGWHEPCSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC
FormulaC40 H77 O10 P
Name(1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate;
1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol)];
PHOSPHATIDYLGLYCEROL
ChEMBL
DrugBank
ZINCZINC000008552309
PDB chain6tq6 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tq6 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution2.546 Å
Binding residue
(original residue number in PDB)		S138 W145 L230 M233 A234 Q237
Binding residue
(residue number reindexed from 1)		S111 W118 L192 M195 A196 Q199
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0016499 orexin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007631 feeding behavior
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:6tq6, PDBe:6tq6, PDBj:6tq6
PDBsum6tq6
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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