Structure of PDB 8hnl Chain R Binding Site BS03

Receptor Information
>8hnl Chain R (length=295) Species: 562,9606,727944 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PCPQDFSLNFDRAFLPALYSLLFLLGLLGNGAVAAVLLSRRTALSSTDTF
LLHLAVADTLLVLTLPLWAVDAAVQWVFGSGLCKVAGALFNINFYAGALL
LACISFDRYLNIVHATQLYRRGPPARVTLTCLAVWGLCLLFALPDFIFLS
AHHDERLNATHCQYNFPQVGRTALRVLQLVAGFLLPLLVMAYCYAHILAV
LLVSRGQRRLRAMRLVVVVVVAFALCWTPYHLVVLVDILMDLGALARNCG
RESRVDVAKSVTSGLGYMHCCLNPLLYAFVGVKFRERMWMLLLRL
Ligand information
Ligand ID4AI
InChIInChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1
InChIKeyKEDBAZLDJVHMAV-NSOVKSMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4
FormulaC33 H44 N6 O4
Name(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;
PS372424
ChEMBL
DrugBank
ZINCZINC000103629296
PDB chain8hnl Chain R Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hnl Structural insights into the activation and inhibition of CXC chemokine receptor 3
Resolution2.98 Å
Binding residue
(original residue number in PDB)		L56 Y60 W109 A113 F131 Y205 Y271 S301 Y308
Binding residue
(residue number reindexed from 1)		L15 Y19 W68 A72 F90 Y164 Y230 S260 Y267
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.12.13: Oplophorus-luciferin 2-monooxygenase.
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004950 chemokine receptor activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016493 C-C chemokine receptor activity
GO:0016494 C-X-C chemokine receptor activity
GO:0019956 chemokine binding
GO:0019957 C-C chemokine binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0001525 angiogenesis
GO:0002685 regulation of leukocyte migration
GO:0006915 apoptotic process
GO:0006935 chemotaxis
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007155 cell adhesion
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0019722 calcium-mediated signaling
GO:0022900 electron transport chain
GO:0030155 regulation of cell adhesion
GO:0060326 cell chemotaxis
GO:0070098 chemokine-mediated signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
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:8hnl, PDBe:8hnl, PDBj:8hnl
PDBsum8hnl
PubMed38177682
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
P49682;
Q9GV45|LUCI_OPLGR Oplophorus-luciferin 2-monooxygenase catalytic subunit

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