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Receptor Information

>5u63 Chain B (length=319) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SNAMSDIKHAKLLILGSGPAGYTAAIYAARANLKPVLVTGLQQGGQLTTT
DEIENWPGDFEMTTGSGLMQRMLQHAEKFETEIVFDHINRVDLSSRPFKL
FGDVQNFTCDALIIATGASARYIGLPSEENYKGRGVSACATCDGFFYRNK
PVGVIGGGNTAVEEALYLANIASTVHLIHRRDSFRAEKILIDRLYKKVEE
GKIVLHTDRTLDEVLGDNMGVTGLRLANTKTGEKEELKLDGLFVAIGHSP
NTEIFQGQLELNNGYIVVKSGLDGNATATSVEGVFAAGDVMDHNYRQAIT
SAGTGCMAALDAERYLDAQ

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

5u63 Chain B Residue 406 [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	5u63 Crystal structure of putative thioredoxin reductase from Haemophilus influenzae
Resolution	1.99 Å
Binding residue (original residue number in PDB)	R118 G154 H176 R177 R178 I243 G244 H245 R293
Binding residue (residue number reindexed from 1)	R121 G157 H179 R180 R181 I246 G247 H248 R296
Annotation score	4

Catalytic site (original residue number in PDB)	C136 C139 D140
Catalytic site (residue number reindexed from 1)	C139 C142 D143
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:5u63, PDBe:5u63, PDBj:5u63
PDBsum	5u63
PubMed
UniProt	P43788\|TRXB_HAEIN Thioredoxin reductase (Gene Name=trxB)

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Structure of PDB 5u63 Chain B Binding Site BS02