Structure of PDB 5t1a Chain A Binding Site BS01

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 ID73R
InChIInChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
InChIKeyNUJWKQSEJDYCDB-GNRVTEMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C
OpenEye OEToolkits 2.0.5CCCC1CC(CCC1N2CCC(C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C
CACTVS 3.385CCC[CH]1C[CH](CC[CH]1N2CC[CH](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C
OpenEye OEToolkits 2.0.5CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C
ACDLabs 12.01c43c(c(NC1C(=O)N(CC1)C2CCC(CC2CCC)N(C(C)C)C)ncn3)cc(cc4)C(F)(F)F
FormulaC26 H36 F3 N5 O
Name(3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
ChEMBLCHEMBL3577945
DrugBank
ZINCZINC000165497998
PDB chain5t1a Chain A Residue 1201 [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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PDB5t1a Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists.
Resolution2.806 Å
Binding residue
(original residue number in PDB)		V37 G41 L45 Y49 W98 T117 Y120 C190 V289 E291 T292 M295
Binding residue
(residue number reindexed from 1)		V1 G5 L9 Y13 W62 T81 Y84 C154 V414 E416 T417 M420
Annotation score1
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

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

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