Structure of PDB 2qae Chain A Binding Site BS01

Receptor Information
>2qae Chain A (length=465) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPYDVVVIGGGPGGYVASIKAAQLGMKTACVEKRGALGGTCLNVGCIPSK
ALLHATHLYHDAHANFARYGLMGGEGVTMDSAKMQQQKERAVKGLTGGVE
YLFKKNKVTYYKGEGSFETAHSIRVNGLDGKQEMLETKKTIIATGSEPTE
LPFLPFDEKVVLSSTGALALPRVPKTMVVIGGGVIGLELGSVWARLGAEV
TVVEFAPRCAPTLDEDVTNALVGALAKNEKMKFMTSTKVVGGTNNGDSVS
LEVEGKRETVTCEALLVSVGRRPFTGGLGLDKINVAKNERGFVKIGDHFE
TSIPDVYAIGDVVDKGPMLAHKAEDEGVACAEILAGKPGHVNYGVIPAVI
YTMPEVASVGKSEDELKKEGVAYKVGKFPFNANSRAKAVSTEDGFVKVLV
DKATDRILGVHIVCTTAGELIGEACLAMEYGASSEDVGRTCHAHPTMSEA
LKEACMALFAKTINF
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 chain2qae Chain A Residue 480 [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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PDB2qae Crystal structure of lipoamide dehydrogenase from Trypanosoma cruzi: A Putative target for the design of new drugs against Chagas disease
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I8 G11 P12 G13 E32 K33 R34 G39 T40 C41 G45 C46 K50 E114 G115 T144 G145 S164 I185 F277 G313 D314 M321 L322 A323 H324
Binding residue
(residue number reindexed from 1)		I8 G11 P12 G13 E32 K33 R34 G39 T40 C41 G45 C46 K50 E114 G115 T144 G145 S164 I185 F274 G310 D311 M318 L319 A320 H321
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) L37 C41 C46 S49 V184 E188 H445 H447 E452
Catalytic site (residue number reindexed from 1) L37 C41 C46 S49 V184 E188 H442 H444 E449
Enzyme Commision number 1.8.1.4: dihydrolipoyl dehydrogenase.
Gene Ontology
Molecular Function
GO:0004148 dihydrolipoyl dehydrogenase 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
Cellular Component
GO:0005739 mitochondrion
GO:0045252 oxoglutarate dehydrogenase complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2qae, PDBe:2qae, PDBj:2qae
PDBsum2qae
PubMed
UniProtP90597|DLDH_TRYCR Dihydrolipoyl dehydrogenase (Gene Name=LPD)

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