Structure of PDB 4kpu Chain B Binding Site BS02

Receptor Information
>4kpu Chain B (length=263) Species: 591001 (Acidaminococcus fermentans DSM 20731) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIVVCVKQVPDTAEMKIDPVTNNLVRDGVTNIMNPYDQYALETALQLKD
ELGAHVTVITMGPPHAESVLRDCLAVGADEAKLVSDRAFGGADTLATSAA
MANTIKHFGVPDLILCGRQAIDGDTAQVGPEIAEHLGLPQVTAALKVQVK
DDTVVVDRDNEQMSMTFTMKMPCVVTVMRSKDLRFASIRGKMKARKAEIP
VYTAAALEIPLDIIGKAGSPTQVMKSFTPKVTQVHGEIFDDEDPAVAVDK
LVNKLIEDKIITK
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 chain4kpu Chain B Residue 301 [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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PDB4kpu Studies on the Mechanism of Electron Bifurcation Catalyzed by Electron Transferring Flavoprotein (Etf) and Butyryl-CoA Dehydrogenase (Bcd) of Acidaminococcus fermentans.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C6 V7 K8 D38 M61 A92 D93 T94 T97 C116 G117 Q119 A120 G123 T125 A126 V128
Binding residue
(residue number reindexed from 1)		C6 V7 K8 D38 M61 A92 D93 T94 T97 C116 G117 Q119 A120 G123 T125 A126 V128
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity

View graph for
Molecular Function
External links
PDB RCSB:4kpu, PDBe:4kpu, PDBj:4kpu
PDBsum4kpu
PubMed24379410
UniProtD2RIQ2

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