Structure of PDB 7k14 Chain B Binding Site BS01

Receptor Information
>7k14 Chain B (length=354) Species: 205922 (Pseudomonas fluorescens Pf0-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDVFWFLPTHGDGHYLGTTQGARPVTLNYLKQVAQAADSLGYHGVLIPT
GRSCEDSWVIASALVPLTERLRYLVAIRPGIISPTVSARMAATLDRLSNG
RLLINVVTGGDPDENRGDGSFLSHSERYEVTDEFLKIWRRVLQGEAVDFE
GKHLKVQNAKALYPPVQKPYPPLYFGGSSDAAHDLAAEQVDVYLTWGEPP
AAVAEKLADVRERAARHGRKVKFGIRLHVIVRETAEEAWKAADKLIEHIS
DETIEAAQKSFSRFDSEGQRRMAALHDGDNLEIAPNLWAGVGLVRGGSGT
ALVGDPQQVAARIKEYADLGIESFIFSGYPHLEEAYRFAELVFPLLPEPY
ASLA
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 chain7k14 Chain B Residue 401 [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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PDB7k14 Structures of the alkanesulfonate monooxygenase MsuD provide insight into C-S bond cleavage, substrate scope, and an unexpected role for the tetramer.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		T49 V106 Y127 G175 S177 S178 L193 W195 S265 E266
Binding residue
(residue number reindexed from 1)		T50 V107 Y128 G176 S178 S179 L194 W196 S266 E267
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.14.5: alkanesulfonate monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0008726 alkanesulfonate monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
Biological Process
GO:0046306 alkanesulfonate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7k14, PDBe:7k14, PDBj:7k14
PDBsum7k14
PubMed34029591
UniProtQ3K9A1

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