Structure of PDB 5zbq Chain A Binding Site BS01

Receptor Information
>5zbq Chain A (length=463) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSEKNAQLLAFENDDCHLPLAMIFTLALAYGAVIILGVSGNLALIIIILK
QKEMRNVTNILIVNLSFSDLLVAIMCLPFTFVYTLMDHWVFGEAMCKLNP
FVQCVSITVSIWSLVLIAVERHQLIINPRGWRPNNRHAYVGIAVIWVLAV
ASSLPFLIYQVMTDEPFQNVTLDAYKDKYVCFDQFPSDSHRLSYTTLLLV
LQYFGPLCFIFICYFKIYIRLKRRSETKRINIMLLSIVVAFAVCWLPLTI
FNTVFDWNHQIIATCNHNLLFLLCHLTAMISTCVNPIFYGFLNKNFQRDL
QFFFNFNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSE
LDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVR
RAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNSRWYNQTPNRAKR
VITTFRTGTWDAY
Ligand information
Ligand ID9AO
InChIInChI=1S/C33H41N7O5/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27,29,41H,2,9,14,19-22H2,1H3,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45)/t27-/m1/s1
InChIKeyVQHNWOOVOKYJNL-HHHXNRCGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(C(NCCNC(/N=C(\N)NCCCC(C(=O)NCc1ccc(O)cc1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385CCC(=O)NCCNC(=O)N=C(N)NCCC[CH](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3
OpenEye OEToolkits 2.0.6CCC(=O)NCCNC(=O)N=C(N)NCCCC(C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385CCC(=O)NCCNC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3
FormulaC33 H41 N7 O5
NameN~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
ChEMBLCHEMBL3747822
DrugBank
ZINCZINC000653802069
PDB chain5zbq Chain A Residue 1301 [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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PDB5zbq Structural basis of ligand binding modes at the neuropeptide Y Y1receptor
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q120 C121 I124 F173 T212 T280 F282 N283 F286 D287 F302
Binding residue
(residue number reindexed from 1)		Q103 C104 I107 F156 T195 T249 F251 N252 F255 D256 F271
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0001601 peptide YY receptor activity
GO:0001602 pancreatic polypeptide receptor activity
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0004983 neuropeptide Y receptor activity
GO:0005515 protein binding
GO:0008188 neuropeptide receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042923 neuropeptide binding
Biological Process
GO:0003151 outflow tract morphogenesis
GO:0006006 glucose metabolic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007187 G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger
GO:0007193 adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0007218 neuropeptide signaling pathway
GO:0007626 locomotory behavior
GO:0007631 feeding behavior
GO:0008217 regulation of blood pressure
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0019233 sensory perception of pain
GO:0031640 killing of cells of another organism
GO:0040014 regulation of multicellular organism growth
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030430 host cell cytoplasm
GO:0043005 neuron projection

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5zbq, PDBe:5zbq, PDBj:5zbq
PDBsum5zbq
PubMed29670288
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P25929|NPY1R_HUMAN Neuropeptide Y receptor type 1 (Gene Name=NPY1R)

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