Structure of PDB 6sgg Chain AAA Binding Site BS01

Receptor Information
>6sgg Chain AAA (length=337) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIGVFVPIGNNGWLISTHAPQYMPTFELNKAIVQKAEHYHFDFALSMIK
LRGFGGKTEFWDHNLESFTLMAGLAAVTSRIQIYATAATLTLPPAIVARM
AATIDSISGGRFGVNLVTGWQKPEYEQMGIWPGDDYFSRRYDYLTEYVQV
LRDLWGTGKSDFKGDFFTMNDCRVSPQPSVPMKVICAGQSDAGMAFSARY
ADFNFCFGKGVNTPTAFAPTAARMKQAAEQTGRDVGSYVLFMVIADETDD
AARAKWEHYKAGADEEALSWLTDPTSAVNINMGTLVGSYASVARMLDEVA
SVPGAEGVLLTFDDFLSGIETFGERIQPLMQCRAHLP
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain6sgg Chain AAA Residue 403 [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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PDB6sgg Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M67 I68 V136 R159 Y160 A206 Q208 S209 F226
Binding residue
(residue number reindexed from 1)		M48 I49 V117 R140 Y141 A187 Q189 S190 F207
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sgg, PDBe:6sgg, PDBj:6sgg
PDBsum6sgg
PubMed32066967
UniProtP75898|RUTA_ECOLI Pyrimidine monooxygenase RutA (Gene Name=rutA)

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