BioLiP

Receptor Information

>2q0l Chain A (length=311) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MIDCAIIGGGPAGLSAGLYATRGGVKNAVLFEKGMPGGQITGSSEIENYP
GVKEVVSGLDFMQPWQEQCFRFGLKHEMTAVQRVSKKDSHFVILAEDGKT
FEAKSVIIATGGSPKRTGIKGESEYWGKGVSTCATCDGFFYKNKEVAVLG
GGDTAVEEAIYLANICKKVYLIHRRDGFRCAPITLEHAKNNDKIEFLTPY
VVEEIKGDASGVSSLSIKNTATNEKRELVVPGFFIFVGYDVNNAVLKQED
NSMLCKCDEYGSIVVDFSMKTNVQGLFAAGDIRIFAPKQVVCAASDGATA
ALSVISYLEHH

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

2q0l Chain A Residue 401 [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	2q0l High-resolution structures of oxidized and reduced thioredoxin reductase from Helicobacter pylori.
Resolution	1.45 Å
Binding residue (original residue number in PDB)	G151 G152 D153 T154 E157 H173 R174 R175 R179 V237 G238 Y260
Binding residue (residue number reindexed from 1)	G151 G152 D153 T154 E157 H173 R174 R175 R179 V237 G238 Y260
Annotation score	4

Catalytic site (original residue number in PDB)	C133 C136 D137
Catalytic site (residue number reindexed from 1)	C133 C136 D137
Enzyme Commision number	1.8.1.9: thioredoxin-disulfide reductase.

	Molecular Function
GO:0004791	thioredoxin-disulfide reductase (NADPH) activity
GO:0016491	oxidoreductase activity

	Biological Process
GO:0019430	removal of superoxide radicals
GO:0045454	cell redox homeostasis

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:2q0l, PDBe:2q0l, PDBj:2q0l
PDBsum	2q0l
PubMed	17582174
UniProt	P56431\|TRXB_HELPY Thioredoxin reductase (Gene Name=trxB)

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Structure of PDB 2q0l Chain A Binding Site BS02