Structure of PDB 6tpk Chain A Binding Site BS01

Receptor Information
>6tpk Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEALARVEVAVLCLILLLALSGNACVLLALHHSRLFFFMKHLSIADLVVA
VFQVLPQLLWDITFRFYGPDLLCRLVKYLQLVGMFASTYLLLLMSLDRCL
AICQPLRSLRRRTARLAVLATWLGCLVVSAPQVHIFSLREVADGVFDCWA
VFIRPWGPKAYITWITLAVYIVPVIVLATCYGLIAFKIWQNLISKAKIRT
VKMTFIIVLAFIVCWTPFFFVQMWSVWDANAPKEASAFIIVMLLASLNCC
CKPWIYMLFMGHLFHGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTF
MFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARS
LEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLG
AIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFR
ENCKKRAMSFS
Ligand information
Ligand IDNU2
InChIInChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
InChIKeyPLVGDGRBPMVYPB-FDUHJNRSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C1C(=O)NC(C(=O)N1C(c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4
CACTVS 3.385CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[C@H](NC1=O)C4Cc5ccccc5C4
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c2coc(n2)C)C(=O)N3CCOCC3)C4Cc5ccccc5C4
CACTVS 3.385CC[CH](C)[CH]1N([CH](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[CH](NC1=O)C4Cc5ccccc5C4
FormulaC27 H34 N4 O5
Name(3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione
ChEMBLCHEMBL429736
DrugBankDB11818
ZINCZINC000006718496
PDB chain6tpk Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tpk Crystal structure of the human oxytocin receptor.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Q92 K116 Q119 M123 Q171 I201 W288 F291 Q295 A318
Binding residue
(residue number reindexed from 1)		Q53 K77 Q80 M84 Q132 I162 W215 F218 Q222 A245
Annotation score1
Binding affinityBindingDB: Ki=4.1nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004990 oxytocin receptor activity
GO:0005000 vasopressin receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tpk, PDBe:6tpk, PDBj:6tpk
PDBsum6tpk
PubMed32832646
UniProtP30559|OXYR_HUMAN Oxytocin receptor (Gene Name=OXTR)

[Back to BioLiP]