Structure of PDB 4ea3 Chain A Binding Site BS01

Receptor Information
>4ea3 Chain A (length=278) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALA
DTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSV
DRYVAICHPTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIECLVE
IPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSGSRE
KDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAILRF
CTALGYVNSCLNPILYAFLDENFKACFR
Ligand information
Ligand ID0NN
InChIInChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
InChIKeyMAKMQGKJURAJEN-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[CH]4CCCN4Cc5ccccc5
CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
ACDLabs 12.01O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4
FormulaC27 H35 N3 O2
Name1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
ChEMBLCHEMBL201945
DrugBank
ZINCZINC000013679981
PDB chain4ea3 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

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PDB4ea3 Structure of the nociceptin/orphanin FQ receptor in complex with a peptide mimetic.
Resolution3.013 Å
Binding residue
(original residue number in PDB)		Q107 I127 D130 Y131 M134 I219 S223 W276 Q280 V283 T305 Y309
Binding residue
(residue number reindexed from 1)		Q61 I81 D84 Y85 M88 I166 S170 W223 Q227 V230 T252 Y256
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.57,IC50=0.27nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001626 nociceptin receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0004985 G protein-coupled opioid receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ea3, PDBe:4ea3, PDBj:4ea3
PDBsum4ea3
PubMed22596163
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P41146|OPRX_HUMAN Nociceptin receptor (Gene Name=OPRL1)

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