Structure of PDB 5t1a Chain A Binding Site BS02

Receptor Information
>5t1a Chain A (length=445) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAI
SDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTI
DRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKCQKEDS
VYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGISRASKSRINIF
EMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNT
NGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVF
QMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFR
TGTWDAYPPPSREKKAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLS
NCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRRYLSVFF
Ligand information
Ligand IDVT5
InChIInChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1
InChIKeyVQNLJXWZGVRLBA-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N(C1C2CCCCC2)c3ccc(cc3F)Cl)O
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O
CACTVS 3.385CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F
FormulaC18 H19 Cl F N O3
Name(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one
ChEMBLCHEMBL4519152
DrugBank
ZINCZINC000003952070
PDB chain5t1a Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5t1a Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists.
Resolution2.806 Å
Binding residue
(original residue number in PDB)		L81 A241 V244 Y305 G309 E310 K311 F312
Binding residue
(residue number reindexed from 1)		L45 A366 V369 Y430 G434 E435 K436 F437
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E207 D216
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
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5t1a, PDBe:5t1a, PDBj:5t1a
PDBsum5t1a
PubMed27926736
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P41597

[Back to BioLiP]