Structure of PDB 4bb0 Chain A Binding Site BS01

Receptor Information
>4bb0 Chain A (length=295) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLLPGFDYLTLHTSAARLRVAVKGSGPPLLLLHGYPQTHLAWHRIAPRL
AEDYSVVLADLRGYGESRALDGADYSKAALARDQLETMGQLGFERFAVIG
HDRGARVGYRLALDHPQAVAAFVSLTVVPILDNWAAVNKVFALNAYHWFL
LAQPYDLPERLIGADPEHFLDYTLRRMAQGRDIYHPQALESYRRAFRDPA
VRHAMCEDYRAAVGVDADADQADRDAGRRLQCPVQVLWEERPYAAGQHPL
EIWKTWAGQVEGAAIGASHMLPEDAPDAVLEHLLGFLASHREALR
Ligand information
Ligand IDFAH
InChIInChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKeyQEWYKACRFQMRMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CF
OpenEye OEToolkits 1.7.0C(C(=O)O)F
ACDLabs 12.01FCC(=O)O
FormulaC2 H3 F O2
Namefluoroacetic acid
ChEMBLCHEMBL509273
DrugBank
ZINCZINC000004658594
PDB chain4bb0 Chain A Residue 1311 [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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PDB4bb0 Structure of a Putative Epoxide Hydrolase Mutant
Resolution1.77 Å
Binding residue
(original residue number in PDB)		T131 W243 E244 Y248
Binding residue
(residue number reindexed from 1)		T126 W238 E239 Y243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y39 Q41 H106 D107 R108 T131 H152 Y214 P247 H274
Catalytic site (residue number reindexed from 1) Y36 Q38 H101 D102 R103 T126 H147 Y209 P242 H269
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4bb0, PDBe:4bb0, PDBj:4bb0
PDBsum4bb0
PubMed
UniProtQ9I229

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