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Receptor Information

>5u63 Chain A (length=315) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DIKHAKLLILGSGPAGYTAAIYAARANLKPVLVTGLQQGGQLTTTDEIEN
WPGDFEMTTGSGLMQRMLQHAEKFETEIVFDHINRVDLSSRPFKLFGDVQ
NFTCDALIIATGASARYIGLPSEENYKGRGVSACATCDGFFYRNKPVGVI
GGGNTAVEEALYLANIASTVHLIHRRDSFRAEKILIDRLYKKVEEGKIVL
HTDRTLDEVLGDNMGVTGLRLANTKTGEKEELKLDGLFVAIGHSPNTEIF
QGQLELNNGYIVVKSGLDGNATATSVEGVFAAGDVMDHNYRQAITSAGTG
CMAALDAERYLDAQE

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 A Residue 407 [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 G155 H176 R177 R178 R182 I243 G244 H245
Binding residue (residue number reindexed from 1)	R116 G152 G153 H174 R175 R176 R180 I241 G242 H243
Annotation score	4

Catalytic site (original residue number in PDB)	C136 C139 D140
Catalytic site (residue number reindexed from 1)	C134 C137 D138
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 A Binding Site BS02