Structure of PDB 7p9e Chain A Binding Site BS01

Receptor Information
>7p9e Chain A (length=315) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MENVVIIGSGPAGYTAAIYAARANLKPVVFEGFRNGRGGQLMTTTEVENF
PGFPEGITGPDLMDRMRKQAERWGSELYTEDVEQVDLSVRPFVIRSSDRE
LRAHSVIIATGATAKRLGLPSENTFWSRGISACAISDGASPLFKNAEVAV
VGGGDSATEEAVYVTKYAKHVHLLVRGERMRASKAMQDRVLANPRITVHF
NTGIEDAFGGEVLQGLRLFDTRTGEKRSLDVQGMFYGIGHTPNSKLVAGQ
VELDEAGYVKVAHGAATSVPGVFSAGDLHDTEWRQAITAAGSGCMAALSA
ERYLTANNLVREFKQ
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 chain7p9e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p9e Structural analysis revealed a novel conformation of the NTRC reductase domain from Chlamydomonas reinhardtii.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G8 S9 G10 P11 A12 E31 G32 N35 G36 G39 Q40 L41 N49 D81 V82 A109 T110 S136 G276 D277 R284 Q285 A286
Binding residue
(residue number reindexed from 1)		G8 S9 G10 P11 A12 E31 G32 N35 G36 G39 Q40 L41 N49 D81 V82 A109 T110 S136 G276 D277 R284 Q285 A286
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019430 removal of superoxide radicals
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7p9e, PDBe:7p9e, PDBj:7p9e
PDBsum7p9e
PubMed34974142
UniProtA0A2K3E888

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