Structure of PDB 5s9u Chain B Binding Site BS01
Receptor Information
>5s9u Chain B (length=483) Species:
5691
(Trypanosoma brucei) [
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KAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTC
VNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEA
VLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQ
ADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVE
FAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTN
ENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVK
LTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGN
KPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHN
ISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKIS
DFYNTIGVHPTSAEELCSMRTPSYYYVKGEKME
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
Software
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
5s9u Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
5s9u
Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Resolution
1.73 Å
Binding residue
(original residue number in PDB)
I10 G11 G13 S14 G15 V34 D35 V36 A46 A47 G50 T51 C52 G56 C57 K60 G127 T160 G161 F198 R287 R290 G326 D327 M333 L334 T335 A338
Binding residue
(residue number reindexed from 1)
I8 G9 G11 S12 G13 V32 D33 V34 A44 A45 G48 T49 C50 G54 C55 K58 G125 T158 G159 F196 R285 R288 G324 D325 M331 L332 T333 A336
Annotation score
2
Enzymatic activity
Enzyme Commision number
1.8.1.12
: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004791
thioredoxin-disulfide reductase (NADPH) activity
GO:0015036
disulfide oxidoreductase activity
GO:0015042
trypanothione-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:0045454
cell redox homeostasis
GO:0098869
cellular oxidant detoxification
Cellular Component
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0020015
glycosome
GO:0097014
ciliary plasm
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5s9u
,
PDBe:5s9u
,
PDBj:5s9u
PDBsum
5s9u
PubMed
35860359
UniProt
Q389T8
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