Structure of PDB 6tp4 Chain A Binding Site BS01

Receptor Information
>6tp4 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDEFLRYLWRDYLYPKQYAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHM
RTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQA
VSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMV
PQAAVMECSSVFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQ
IFRKLWSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMF
RQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSW
Ligand information
Ligand IDNRZ
InChIInChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKeyNHPQGZOBHSVTAQ-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)Nc3cc(C)cc(C)c3
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)Nc3cc(C)cc(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)OC)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)OC)C
FormulaC20 H24 N2 O4 S
Name(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide
ChEMBLCHEMBL3597952
DrugBank
ZINCZINC000009068446
PDB chain6tp4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tp4 Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Resolution3.011 Å
Binding residue
(original residue number in PDB)		S103 I122 P123 Q179 F219 S315 N318
Binding residue
(residue number reindexed from 1)		S76 I95 P96 Q152 F182 S238 N241
Annotation score1
Binding affinityBindingDB: IC50=60nM,Ki=6.3nM
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:6tp4, PDBe:6tp4, PDBj:6tp4
PDBsum6tp4
PubMed31860301
UniProtO43613|OX1R_HUMAN Orexin/Hypocretin receptor type 1 (Gene Name=HCRTR1)

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