Structure of PDB 3oe6 Chain A Binding Site BS01

Receptor Information
>3oe6 Chain A (length=418) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVAD
LLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVWILAFISLDR
YLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRY
ICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLDEGLRLKI
YKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLF
NQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFSLR
MLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDRKALKTTVIL
ILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFH
CCLNPILYAFLGAKFKTS
Ligand information
Ligand IDITD
InChIInChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
InChIKeyOOSUDWRRWZVFEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C
OpenEye OEToolkits 1.7.0CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C
ACDLabs 12.01N2=C1SC=C(N1CC2(C)C)CS\C(=N/C3CCCCC3)NC4CCCCC4
CACTVS 3.370CC1(C)CN2C(=CSC2=N1)CSC(NC3CCCCC3)=NC4CCCCC4
FormulaC21 H34 N4 S2
Name(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
ChEMBLCHEMBL460491
DrugBank
ZINCZINC000049844830
PDB chain3oe6 Chain A Residue 1500 [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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PDB3oe6 Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W94 D97 Y116 R183 C186 D187 E288
Binding residue
(residue number reindexed from 1)		W60 D63 Y82 R149 C152 D153 E394
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,Ki=8.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E194 D203
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0019955 cytokine binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oe6, PDBe:3oe6, PDBj:3oe6
PDBsum3oe6
PubMed20929726
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P61073|CXCR4_HUMAN C-X-C chemokine receptor type 4 (Gene Name=CXCR4)

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