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Receptor Information

>5j8d Chain A (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

DND

InChI

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

InChIKey

SENPVEZBRZQVST-HISDBWNOSA-O

SMILES

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O

Formula

C21 H27 N6 O15 P2

Name

NICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+

PDB chain

5j8d Chain A Residue 303 [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)	S40 T41 R107 F108 F124
Binding residue (residue number reindexed from 1)	S39 T40 R106 F107 F123
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 A Binding Site BS03