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Receptor Information

>4gcm Chain B (length=309) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TEIDFDIAIIGAGPAGMTAAVYASRANLKTVMIERGIPGGQMANTEEVEN
FPGFEMITGPDLSTKMFEHAKKFGAVYQYGDIKSVEDKGEYKVINFGNKE
LTAKAVIIATGAEYKKIGVPGEQELGGRGVSYCAVCDGAFFKNKRLFVIG
GGDSAVEEGTFLTKFADKVTIVHRRDELRAQRILQDRAFKNDKIDFIWSH
TLKSINEKDGKVGSVTLTSTKDGSEETHEADGVFIYIGMKPLTAPFKDLG
ITNDVGYIVTKDDMTTSVPGIFAAGDVRDKGLRQIVTATGDGSIAAQSAA
EYIEHLNDQ

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

4gcm Chain B Residue 402 [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	4gcm Crystal structure of a thioredoxine reductase (trxB) from Staphylococcus aureus subsp. aureus Mu50 at 1.80 A resolution
Resolution	1.8 Å
Binding residue (original residue number in PDB)	I118 G152 G153 D154 S155 E158 R175 R176 R180 Q182 I238
Binding residue (residue number reindexed from 1)	I117 G151 G152 D153 S154 E157 R174 R175 R179 Q181 I237
Annotation score	4

Catalytic site (original residue number in PDB)	C134 C137 D138
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:4gcm, PDBe:4gcm, PDBj:4gcm
PDBsum	4gcm
PubMed
UniProt	P66011\|TRXB_STAAW Thioredoxin reductase (Gene Name=trxB)

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Structure of PDB 4gcm Chain B Binding Site BS02