Structure of PDB 4gyl Chain A Binding Site BS01

Receptor Information
>4gyl Chain A (length=340) Species: 1409 (Bacillus sp. (in: firmicutes)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRHGDISSSHDTVGIAVVNYKMPRLHTKAEVIENAKKIADMVVGMKQGLP
GMDLVVFPEYSTMGIMYDQDEMFATAASIPGEETAIFAEACKKADTWGVF
SLTGEKHEDHPNKAPYNTLVLINNKGEIVQKYRKIIPWCPILGWYPGDTT
YVTEGPKGLKISLIVCDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKEQQ
IMMAKAMAWANNTYVAVANATGFDGVYSYFGHSAIIGFDGRTLGECGTEE
NGIQYAEVSISQIRDFRKNAQSQNHLFKLLHRGYTGLINSGEGDRGVAEC
PFDFYRTWVLDAEKARENVEKITRSTVGTAECPIQGIPNE
Ligand information
Ligand IDROP
InChIInChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
InChIKeyQLNJFJADRCOGBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)CC
OpenEye OEToolkits 1.5.0CCC(=O)N
CACTVS 3.341CCC(N)=O
FormulaC3 H7 N O
NamePROPIONAMIDE
ChEMBLCHEMBL1235716
DrugBankDB04161
ZINCZINC000001670847
PDB chain4gyl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gyl The mechanism of the amidases: mutating the glutamate adjacent to the catalytic triad inactivates the enzyme due to substrate mispositioning.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E59 Y60 K134 W138 C166 D167 Y192 M193
Binding residue
(residue number reindexed from 1)		E59 Y60 K134 W138 C166 D167 Y192 M193
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E59 N117 G126 K134 C166 G191
Catalytic site (residue number reindexed from 1) E59 N117 G126 K134 C166 G191
Enzyme Commision number 3.5.1.4: amidase.
Gene Ontology
Molecular Function
GO:0003837 beta-ureidopropionase activity
GO:0004040 amidase activity
GO:0016787 hydrolase activity
GO:0043864 indoleacetamide hydrolase activity
Biological Process
GO:0033396 beta-alanine biosynthetic process via 3-ureidopropionate

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Molecular Function
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Biological Process
External links
PDB RCSB:4gyl, PDBe:4gyl, PDBj:4gyl
PDBsum4gyl
PubMed23946488
UniProtQ9L543|AMIE_BACSP Aliphatic amidase (Gene Name=amiE)

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