Structure of PDB 6rtm Chain A Binding Site BS01

Receptor Information
>6rtm Chain A (length=587) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNG
SAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKY
DYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVN
VGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIG
SLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILA
TGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLA
SLGGDVTVMVRSILLRGFDQQMAEKVGDYMENHGVKFAKLCVPDEIKQLK
VVDTENNKPGLLLVKGHYTDGKKFEEEFETVIFAVGREPQLSKVLCETVG
VKLDKNGRVVCTDDEQTTVSNVYAIGDINAGKPQLTPVAIQAGRYLARRL
FAGATELTDYSNVATTVFTPLEYGACGLSEEDAIEKYGDKDIEVYHSNFK
PLEWTVAHREDNVCYMKLVCRKSDNMRVLGLHVLGPNAGEITQGYAVAIK
MGATKADFDRTIGIHPTCSETFTTLHVTKKSGVSPIV
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6rtm Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6rtm Ectopic suicide inhibition of thioredoxin glutathione reductase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G114 D137 Y138 G152 T153 C154 G158 C159 K162 G228 T257 G258 Y296 V297 R393 G432 D433 Q440 L441 T442
Binding residue
(residue number reindexed from 1)		G108 D131 Y132 G146 T147 C148 G152 C153 K156 G222 T251 G252 Y290 V291 R387 G426 D427 Q434 L435 T436
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L150 C154 C159 K162 Y296 E300 G569 H571 E576
Catalytic site (residue number reindexed from 1) L144 C148 C153 K156 Y290 E294 G563 H565 E570
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rtm, PDBe:6rtm, PDBj:6rtm
PDBsum6rtm
PubMed31870799
UniProtA0A3Q0KFL1

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