Structure of PDB 6sw2 Chain A Binding Site BS02

Receptor Information
>6sw2 Chain A (length=367) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHIDVLINGCGIGGAMLAYLLGRQGHRVVVVEQARRERAINGADLLKPAG
IRVVEAAGLLAEVTRRGGRVRHELEVYHDGELLRYFNYSSVDARGYFILM
PCESLRRLVLEKIDGEATVEMLFETRIEAVQRDERHAIDQVRLNDGRVLR
PRVVVGADGIASYVRRRLLDIDVERRPYPSPMLVGTFALAPCVAERNRLY
VDSQGGLAYFYPIGFDRARLVVSFPREEARELMADTRGESLRRRLQRFVG
DESAEAIAAVTGTSRFKGIPIGYLNLDRYWADNVAMLGDAIHNVHPITGQ
GMNLAIEDASALADALDLALRDACALEDALAGYQAERFPVNQAIVSYGHA
LATSLEDRQRFAGVFDT
Ligand information
Ligand ID61M
InChIInChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
InChIKeyPOAXUNDIOGWQOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccccc1C(=O)CC(O)=O
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)CC(=O)O)N
ACDLabs 12.01C(C(O)=O)C(c1ccccc1N)=O
FormulaC9 H9 N O3
Name3-(2-aminophenyl)-3-oxopropanoic acid;
2-aminobenzoylacetate
ChEMBL
DrugBank
ZINCZINC000059345360
PDB chain6sw2 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sw2 Photoinduced monooxygenation involving NAD(P)H-FAD sequential single-electron transfer.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A46 D47 L48 Y212 Y214 P299 I300 G302
Binding residue
(residue number reindexed from 1)		A43 D44 L45 Y209 Y211 P296 I297 G299
Annotation score1
Binding affinityMOAD: Kd=38.44uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0008688 3-(3-hydroxyphenyl)propionate hydroxylase activity
GO:0071949 FAD binding
Biological Process
GO:0019622 3-(3-hydroxy)phenylpropionate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6sw2, PDBe:6sw2, PDBj:6sw2
PDBsum6sw2
PubMed32451409
UniProtQ9HWJ1

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