Structure of PDB 4ntc Chain B Binding Site BS01

Receptor Information
>4ntc Chain B (length=314) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLVDVLIIGAGPAGLSTATGLARQLHTAVVFDSGVYRNAKTQHMHNVLGW
DHRNPAELRAAGRADLTTRYSTIQFQNSTIEAIRQVETNQLFEARDNEGH
SWYGRKVVLATGVRDIPLDIEGYSECWANGIYHCLFCDGYEERGQETVGV
LALGPIANPARALHLARMALRLSESVTIYTNGNEQLAKEIQQAAEESPVG
ASGLKFEARPIRRFEKGDVAKTVIVHLGESESKTEGFLVYNPQTEVNGPF
AKQLALNMTEGGDILTTPPFYETSVPGVFAVGDCATPLKAVTPAVSMGSL
AAGGLVAQLQAQAL
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 chain4ntc Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ntc Flavoenzyme-Catalyzed Formation of Disulfide Bonds in Natural Products
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G20 A21 G22 P23 A24 D43 S44 V46 Y47 R48 N49 T52 M55 H56 T90 I91 A121 T122 H144 C148 F261 G293 D294 A301 V302
Binding residue
(residue number reindexed from 1)		G9 A10 G11 P12 A13 D32 S33 V35 Y36 R37 N38 T41 M44 H45 T79 I80 A110 T111 H133 C137 F250 G282 D283 A290 V291
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.-
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0036146 cellular response to mycotoxin
GO:0043386 mycotoxin biosynthetic process
GO:0045454 cell redox homeostasis
GO:0097237 cellular response to toxic substance
GO:0098869 cellular oxidant detoxification
GO:2001310 gliotoxin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ntc, PDBe:4ntc, PDBj:4ntc
PDBsum4ntc
PubMed24446392
UniProtE9RAH5|GLIT_ASPFU Thioredoxin reductase gliT (Gene Name=gliT)

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