Structure of PDB 5w4c Chain A Binding Site BS01

Receptor Information
>5w4c Chain A (length=356) Species: 235443 (Cryptococcus neoformans var. grubii H99) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGVREPKRTGEVSKKMHSKVVIIGSGPGGHTAAIYLARANLEPVLYEGML
ANGFAPGGQLTTTTDVENFPGFPEGVTGTEMMDKFRAQSERFGTKIITET
VARVDLSVRPFKYWTEGEEEEHEFMTADTIILATGASAKRLFLPGEETYW
QSGISACAVCDGAVPIFRQKPLAVIGGGDSAAEEATYLTKYGSHVYVLVR
RDELRASKIMAKRLTSHPKVTVLWNTVATEAKGDGEVLTSLTIKNTKTGE
TGDLPVNGLFYAIGHEPATSLVKSQVELDSDGYIKTVPGTSQTSVHGVFA
AGDVQDKKYRQAITSAGSGCIAALEAERLISEEEADDESLQTEDVHVPAE
HYLGTD
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 chain5w4c Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w4c Crystal structure of thioredoxin reductase from Cryptococcus neoformans in complex with FAD (FO conformation)
Resolution2.255 Å
Binding residue
(original residue number in PDB)		I36 G37 S38 P40 G41 Y59 G61 A64 F67 G71 Q72 L73 T76 N81 V114 T147 G148 G315 D316 R323 Q324 A325 S328
Binding residue
(residue number reindexed from 1)		I23 G24 S25 P27 G28 Y46 G48 A51 F54 G58 Q59 L60 T63 N68 V101 T134 G135 G302 D303 R310 Q311 A312 S315
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5w4c, PDBe:5w4c, PDBj:5w4c
PDBsum5w4c
PubMed
UniProtJ9VRX9

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