Structure of PDB 4yji Chain A Binding Site BS01

Receptor Information
>4yji Chain A (length=490) Species: 641298 (bacterium CSBL00001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVHWKSAAEIVELVKSKQISPREVVESTIDLIEQRDPGLNAVVYKAYDE
AREKAAALERRIMQGEPVGMLAGVPTLMKDLFAAKPGWPSTLGGIRALKD
ARGAAGVWSTYPLKMSGEDSLLLGQTNSPVYGFRGTTDNTFFGPTRNPFN
LDFNAGGSSGGAAALVADGIVPVAGGTDGGGAIRIPAAWTNTYGFQPSIG
RVPFKSRPNAFHPGPYLYEGPITRTVRDAALAMNVLHGFDRRDPASLRVK
LDFTSALAQGVRGKKIGLTLNYGVFPVQQEIQDLIGKAARVFTELGAHVE
FVDLGIPYSQKQMSDAWCRMIAIPTVASMQALRKEGIDLYGEHRADIPDA
LMKWIDAVADISVQQISADQLLRTTVFDCMNGVFDRFDLLLAPTLACMPV
RNATDGCTEGPSQINGEEIDPLIGWCMTYLTNFSGHPSASVPAGLIDGLP
AGMLIIGDRQADLDVIAASAAFERASPWSQYYDIPAGRPL
Ligand information
Ligand IDTYL
InChIInChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKeyRZVAJINKPMORJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)O
CACTVS 3.341CC(=O)Nc1ccc(O)cc1
ACDLabs 10.04O=C(Nc1ccc(O)cc1)C
FormulaC8 H9 N O2
NameN-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
ChEMBLCHEMBL112
DrugBankDB00316
ZINCZINC000013550868
PDB chain4yji Chain A Residue 502 [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]
PDB4yji Crystal structure analysis of a bacterial aryl acylamidase belonging to the amidase signature enzyme family
Resolution1.73 Å
Binding residue
(original residue number in PDB)		L86 G137 S163 G184 G185 A187
Binding residue
(residue number reindexed from 1)		L81 G132 S158 G179 G180 A182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K84 S163 S164 G184 G185 G186 A187
Catalytic site (residue number reindexed from 1) K79 S158 S159 G179 G180 G181 A182
Enzyme Commision number 3.5.1.13: aryl-acylamidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0047680 aryl-acylamidase activity

View graph for
Molecular Function
External links
PDB RCSB:4yji, PDBe:4yji, PDBj:4yji
PDBsum4yji
PubMed26454172
UniProtC3UWD1

[Back to BioLiP]