Structure of PDB 4yt0 Chain E Binding Site BS01

Receptor Information
>4yt0 Chain E (length=616) Species: 6253 (Ascaris suum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNIAQYKVIDHAYDVVIIGAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSH
TTAAQGGINAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEA
VTELENFGMPFSRTPEGKIYQRSFGGQSNNYGKGGVAKRTCCVADRTGHS
MLHTLYGNSLRCHCTFFIEYFALDLLMDKGRCVGVIALCLEDGTIHRFRS
KRTIVATGGYGRAYFSCTTAHMNTGDGTALATRAGIALEDLEFIQFHPTG
IYGVGCLITEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAETI
EIMEGRGVGPEKDHIYLQLHHLPAEQLHQRLPGISETAKIFAGVDVTKEP
IPVIPTVHYNMGGIPTNYKAQVIKYTKEGGDKIVPGLYACGECACHSVHG
ANRLGANSLLDAVVFGRACSINIKEELKPDEKIPELPEGAGEESIANLDA
VRYANGDVPTAELRLTMQKTMQKHAGVFRRGDILAEGVKKMMDLFKELKR
LKTTDRSLIWNSDLTESLELQNLMLNATQTIVAAENRKESRGAHARDDFP
KREDEYDYSKPIEGQTKRPFEKHWRKHTLTKQDPRTGHITLDYRPVIDKT
LDPAEVDWIPPIIRSY
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 chain4yt0 Chain E Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yt0 Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria
Resolution3.66 Å
Binding residue
(original residue number in PDB)		G48 A49 G50 T71 K72 M73 S78 H79 T80 A83 Q84 G85 G86 A201 A235 T236 D255 L286 H387 Y388 G420 E421 R432 A435 S437 L438
Binding residue
(residue number reindexed from 1)		G19 A20 G21 T42 K43 M44 S49 H50 T51 A54 Q55 G56 G57 A172 A206 T207 D226 L257 H358 Y359 G391 E392 R403 A406 S408 L409
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.5.1: succinate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0008177 succinate dehydrogenase (quinone) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006121 mitochondrial electron transport, succinate to ubiquinone
GO:0022900 electron transport chain
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0031966 mitochondrial membrane
GO:0045273 respiratory chain complex II (succinate dehydrogenase)

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4yt0, PDBe:4yt0, PDBj:4yt0
PDBsum4yt0
PubMed26198225
UniProtQ33862|SDHA1_ASCSU Succinate dehydrogenase [rhodoquinone] flavoprotein subunit 1, mitochondrial (Gene Name=SDHA1)

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