Structure of PDB 2x8c Chain B Binding Site BS01

Receptor Information

>2x8c Chain B (length=593) Species: 6183 (Schistosoma mansoni)

GTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSN
GSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESK
YDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCV
NVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHI
GSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIIL
ATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFL
ASLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQL
KVVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETV
GVKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARR
LFAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNF
KPLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAI
KMGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIVSGCCG

Ligand information

• Ligand ID: FAD
• InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
  CACTVS 3.341: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
  ACDLabs 10.04: O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 2x8c Chain B Residue 1599

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2x8c Mapping the Catalytic Cycle of Schistosoma Mansoni Thioredoxin Glutathione Reductase by X-Ray Crystallography
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): I113 G116 S117 L136 D137 Y138 G152 T153 C154 G158 C159 K162 G228 T257 G258 V297 R393 D433 Q440 L441 T442
• Binding residue (residue number reindexed from 1): I108 G111 S112 L131 D132 Y133 G147 T148 C149 G153 C154 K157 G223 T252 G253 V292 R388 D428 Q435 L436 T437
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): L150 C154 C159 K162 Y296 E300 G569 H571 E576 G595 C596
• Catalytic site (residue number reindexed from 1): L145 C149 C154 K157 Y291 E295 G564 H566 E571 G590 C591
• Enzyme Commision number: 1.8.1.9: thioredoxin-disulfide reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004362 glutathione-disulfide reductase (NADPH) activity
• GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
• GO:0016491 oxidoreductase activity
• GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
• GO:0046872 metal ion binding
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0006749 glutathione metabolic process
• GO:0034599 cellular response to oxidative stress
• GO:0045454 cell redox homeostasis
• GO:0098869 cellular oxidant detoxification

Cellular Component

• GO:0005739 mitochondrion
• GO:0005829 cytosol

External links

• PDB: RCSB:2x8c, PDBe:2x8c, PDBj:2x8c
• PDBsum: 2x8c
• PubMed: 20659890
• UniProt: Q962Y6