Structure of PDB 8y2s Chain A Binding Site BS01

Receptor Information
>8y2s Chain A (length=391) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGMLEQ
GMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVMVY
GQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRL
DCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHENI
YANHPRGFALCSQRSATRSRYYVQVPLTEKVEDWSDERFWTELKARLPAE
VAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLN
LAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVL
HRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENYVGLPYE
Ligand information
Ligand IDA1LXW
InChIInChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
InChIKeyLTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)C(=O)O
CACTVS 3.385Cc1cc(ccc1O)C(O)=O
FormulaC8 H8 O3
Name3-methyl-4-oxidanyl-benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8y2s Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8y2s Functional Enhancement of Flavin-Containing Monooxygenase through Machine Learning Methodology
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A45 Y201 L210 S212 Y222 P293 T294 A296
Binding residue
(residue number reindexed from 1)		A45 Y201 L210 S212 Y222 P293 T294 A296
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.2: 4-hydroxybenzoate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0016709 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen
GO:0018659 4-hydroxybenzoate 3-monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0018874 benzoate metabolic process
GO:0043639 benzoate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8y2s, PDBe:8y2s, PDBj:8y2s
PDBsum8y2s
PubMed
UniProtA0A233TK29

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