Structure of PDB 4j56 Chain D Binding Site BS01

Receptor Information
>4j56 Chain D (length=504) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGT
CVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSH
IRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKY
ILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALEC
SGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKK
LTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNN
KIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEI
MDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAV
HRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQ
GMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGSGG
GKCG
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 chain4j56 Chain D Residue 600 [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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PDB4j56 Crystal Structure of the Plasmodium falciparum Thioredoxin Reductase-Thioredoxin Complex.
Resolution2.371 Å
Binding residue
(original residue number in PDB)		P51 G52 D71 Y72 G86 T87 C88 G92 C93 K96 A161 T192 G193 V233 R316 D319 G356 D357 E364 L365 A366
Binding residue
(residue number reindexed from 1)		P14 G15 D34 Y35 G49 T50 C51 G55 C56 K59 A124 T155 G156 V196 R279 D282 G319 D320 E327 L328 A329
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) I84 C88 C93 K96 F143 Y232 E236 H509 E514 G533 G534
Catalytic site (residue number reindexed from 1) I47 C51 C56 K59 F106 Y195 E199 H472 E477 G496 G497
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
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045454 cell redox homeostasis

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j56, PDBe:4j56, PDBj:4j56
PDBsum4j56
PubMed23845423
UniProtP61076|TRXR_PLAF7 Thioredoxin reductase (Gene Name=TRXR)

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