Structure of PDB 7jw9 Chain C Binding Site BS02

Receptor Information

>7jw9 Chain C (length=378) 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
DETIEAAQKSFSRFDSEGQRRMAALHDGRRDNLEIAPNLWAGVGLVRGGS
GTALVGDPQQVAARIKEYADLGIESFIFSGYPHLEEAYRFAELVFPLLPE
PYASLAGRGVTNLTGPFGEMIANDVLPA

Ligand information

Ligand ID

FMN

InChI

InChI=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

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

7jw9 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7jw9 Structures of the alkanesulfonate monooxygenase MsuD provide insight into C-S bond cleavage, substrate scope, and an unexpected role for the tetramer.
Resolution	2.39 Å
Binding residue (original residue number in PDB)	P48 T49 V106 T107 G108 H123 Y127 G175 G176 S177 S178 L193 W195 S265 E266 G267
Binding residue (residue number reindexed from 1)	P49 T50 V107 T108 G109 H124 Y128 G176 G177 S178 S179 L194 W196 S266 E267 G268
Annotation score	2

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

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Molecular Function

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Biological Process

External links

PDB	RCSB:7jw9, PDBe:7jw9, PDBj:7jw9
PDBsum	7jw9
PubMed	34029591
UniProt	Q3K9A1

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