Structure of PDB 5ee7 Chain A Binding Site BS01

Receptor Information
>5ee7 Chain A (length=416) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSSFQVMYTVGYSLSLAALLLALAILGGLSKLHCTANAIHANLFLSFVLK
ASAVLFIDGLLRTVSTWLSDGAVAACRVAAVFMQYGIVANYCWLLVEGLY
LHNLLGLNIFEMLRIDEGLRLKIYKDYYTIGIGHLLTKSPSLNAAKSELD
KAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRA
ALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAK
RVITTFRTGTWDAYPERSFFSLYLGIGWGAPALFVVPWAVVKCLFENVQC
WTNMGFWWILRFPVFLAILINFFIFVRIVQLLVAKLRARQMHHTDYAFRL
AKSTLTLIPLLGVHFVVFAFVTDEHRSAKLFFDLALSSFQGLLVAVLYCF
LNKEVQSELRRRWHRA
Ligand information
Ligand ID5MV
InChIInChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1
InChIKeyDNTVJEMGHBIUMW-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
OpenEye OEToolkits 2.0.4CC(c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC
OpenEye OEToolkits 2.0.4C[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)n2c(cc(n2)c3cc(cc(c3)Cl)Cl)c4ccc5cc(ccc5c4)OC
CACTVS 3.385COc1ccc2cc(ccc2c1)c3cc(nn3[CH](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
FormulaC32 H27 Cl2 N3 O4
Name3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
ChEMBLCHEMBL1933349
DrugBankDB12044
ZINCZINC000068250425
PDB chain5ee7 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ee7 Extra-helical binding site of a glucagon receptor antagonist.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F345 R346 K349 S350 T353 L399 N404 K405
Binding residue
(residue number reindexed from 1)		F348 R349 K352 S353 T356 L397 N402 K403
Annotation score1
Binding affinityMOAD: Kd=0.62nM
PDBbind-CN: -logKd/Ki=9.21,Kd=0.62nM
Enzymatic activity
Catalytic site (original residue number in PDB) E1009 D1018
Catalytic site (residue number reindexed from 1) E117 D126
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007166 cell surface receptor signaling pathway
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:5ee7, PDBe:5ee7, PDBj:5ee7
PDBsum5ee7
PubMed27111510
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P47871|GLR_HUMAN Glucagon receptor (Gene Name=GCGR)

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