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Receptor Information

>5j8d Chain D (length=216) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DIISVALKRHSTKAFDASKKLTAEEAEKIKTLLQYSPSSTNSQPWHFIVA
STEEGKARVAKSAAGTYVFNERKMLDASHVVVFCAKTAMDDAWLERVVDQ
EEADGRFNTPEAKAANHKGRTYFADMHRVDLKDDDQWMAKQVYLNVGNFL
LGVGAMGLDAVPIEGFDAAILDEEFGLKEKGFTSLVVVPVGHHSVEDFNA
TLPKSRLPLSTIVTEC

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

5j8d Chain D Residue 301 [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	5j8d Mechanism-Informed Refinement Reveals Altered Substrate-Binding Mode for Catalytically Competent Nitroreductase.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	R10 H11 S12 K14 N71 K74 P163 I164 E165 G166 K205 R207
Binding residue (residue number reindexed from 1)	R9 H10 S11 K13 N70 K73 P162 I163 E164 G165 K204 R206
Annotation score	4

Catalytic site (original residue number in PDB)	K14 K74 E165
Catalytic site (residue number reindexed from 1)	K13 K73 E164
Enzyme Commision number	1.-.-.-

	Molecular Function
GO:0016491	oxidoreductase activity

	Biological Process
GO:0046256	2,4,6-trinitrotoluene catabolic process

	Cellular Component
GO:0005829	cytosol

PDB	RCSB:5j8d, PDBe:5j8d, PDBj:5j8d
PDBsum	5j8d
PubMed	28578873
UniProt	Q01234\|NFSB_ENTCL Oxygen-insensitive NAD(P)H nitroreductase (Gene Name=nfsB)

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Structure of PDB 5j8d Chain D Binding Site BS03