Structure of PDB 5dhg Chain A Binding Site BS01

Receptor Information
>5dhg Chain A (length=281) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGLKVTIVGLYLAVCVGGLLGNCLVMYVILRHTKMKTATNIYIFNLALA
DTLVLLTLPFQGTDILLGFWPFGNALCKTVIAIDYYNMFTSTFTLTAMSV
DRYVAICHPIVRTSSKAQAVNVAIWALASVVGVPVAIMGSAQVEDEEIEC
LVEIPTPQDYWGPVFAICIFLFSFIVPVLVISVCYSLMIRRLRGVRLLSG
SREKDRNLRRITRLVLVVVAVFVGCWTPVQVFVLAQGLGVQPSSETAVAI
LRFCTALGYVNSCLNPILYAFLDENFKACFR
Ligand information
Ligand IDDGV
InChIInChI=1S/C26H33Cl2N3O/c27-22-9-4-10-23(28)25(22)21-12-17-30(18-13-21)15-6-14-29-26(32)24-11-5-16-31(24)19-20-7-2-1-3-8-20/h1-4,7-10,21,24H,5-6,11-19H2,(H,29,32)/t24-/m1/s1
InChIKeyUWHDLFOAIARROU-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCCN3Cc4ccccc4)CC2
ACDLabs 12.01Clc1cccc(Cl)c1C2CCN(CC2)CCCNC(=O)C3CCCN3Cc4ccccc4
CACTVS 3.385Clc1cccc(Cl)c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4ccccc4)CC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl
FormulaC26 H33 Cl2 N3 O
Name1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide
ChEMBLCHEMBL1783826
DrugBank
ZINCZINC000071294412
PDB chain5dhg Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dhg The Importance of Ligand-Receptor Conformational Pairs in Stabilization: Spotlight on the N/OFQ G Protein-Coupled Receptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W116 D130 Y131 M134 C200 I219 S223 Q280 V283
Binding residue
(residue number reindexed from 1)		W70 D84 Y85 M88 C150 I169 S173 Q230 V233
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.14,Ki=0.72nM
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:5dhg, PDBe:5dhg, PDBj:5dhg
PDBsum5dhg
PubMed26526853
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P41146|OPRX_HUMAN Nociceptin receptor (Gene Name=OPRL1)

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