Structure of PDB 6teg Chain AAA Binding Site BS02

Receptor Information
>6teg Chain AAA (length=338) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMKIGVFVPIGNNGWLISTHAPQYMPTFELNKAIVQKAEHYHFDFALSMI
KLRGFGGKTEFWDHNLESFTLMAGLAAVTSRIQIYATAATLTLPPAIVAR
MAATIDSISGGRFGVNLVTGWQKPEYEQMGIWPGDDYFSRRYDYLTEYVQ
VLRDLWGTGKSDFKGDFFTMNDCRVSPQPSVPMKVICAGQSDAGMAFSAR
YADFNFCFGKGVNTPTAFAPTAARMKQAAEQTGRDVGSYVLFMVIADETD
DAARAKWEHYKAGADEEALSWLTDPTSAVNINMGTLVGSYASVARMLDEV
ASVPGAEGVLLTFDDFLSGIETFGERIQPLMQCRAHLP
Ligand information
Ligand IDURA
InChIInChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC=CC(=O)N1
ACDLabs 10.04O=C1C=CNC(=O)N1
OpenEye OEToolkits 1.5.0C1=CNC(=O)NC1=O
FormulaC4 H4 N2 O2
NameURACIL
ChEMBLCHEMBL566
DrugBankDB03419
ZINCZINC000000895045
PDB chain6teg Chain AAA Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6teg Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F25 W33 M67 K69
Binding residue
(residue number reindexed from 1)		F7 W15 M49 K51
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.99.46: pyrimidine monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0008726 alkanesulfonate monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0052614 uracil oxygenase activity
Biological Process
GO:0006208 pyrimidine nucleobase catabolic process
GO:0006210 thymine catabolic process
GO:0006212 uracil catabolic process
GO:0019740 nitrogen utilization
GO:0046306 alkanesulfonate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6teg, PDBe:6teg, PDBj:6teg
PDBsum6teg
PubMed32066967
UniProtP75898|RUTA_ECOLI Pyrimidine monooxygenase RutA (Gene Name=rutA)

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