Structure of PDB 5lwe Chain A Binding Site BS01

Receptor Information
>5lwe Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQFASHFLPPLYWLVFIVGALGNSLVILVYWYCARAKTATDMFLLNLAIA
DLLFLVTLPFWAIATFMCKVVNSMYKMNFYSCVLLIMCICVDRYIAIAQA
MRAHTWREKRLLYSKMVCFTIWVLAAALCIPEILYCTTKLKSAVLALKVI
LGFFLPFVVMACCYTIIIHTLIQAKKSSKHKALKATITVLTVFVLSQFPY
NCILLVQTIDAYAMFISNCAVSTAIDICFQVTQAIAFFHSCLNPVLYVFV
GERFRRDLVKTLKNLGAISQAAAHH
Ligand information
Ligand ID79K
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
InChIKeyJRWROCIMSDXGOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3
OpenEye OEToolkits 2.0.5CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)c3cc[n+](cc3)[O-])Cl
FormulaC22 H21 Cl N2 O4 S
NameVercirnon
ChEMBLCHEMBL2178578
DrugBankDB15250
ZINCZINC000038562120
PDB chain5lwe Chain A Residue 401 [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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PDB5lwe Intracellular allosteric antagonism of the CCR9 receptor.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V69 Y73 R78 T81 T83 D84 L87 I140 R144 A255 T256 V259 Y317 G321 E322 R323 F324
Binding residue
(residue number reindexed from 1)		V26 Y30 R35 T38 T40 D41 L44 I89 R93 A185 T186 V189 Y247 G251 E252 R253 F254
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.96,Kd=0.11nM
BindingDB: IC50=2.8nM,Ki=3.7nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004950 chemokine receptor activity
GO:0016493 C-C chemokine receptor activity
Biological Process
GO:0006935 chemotaxis
GO:0006955 immune response
GO:0007186 G protein-coupled receptor signaling pathway
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:5lwe, PDBe:5lwe, PDBj:5lwe
PDBsum5lwe
PubMed27926729
UniProtP51686|CCR9_HUMAN C-C chemokine receptor type 9 (Gene Name=CCR9)

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