Structure of PDB 8jek Chain A Binding Site BS01

Receptor Information
>8jek Chain A (length=540) Species: 376620 (Gluconobacter japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NETLSADVVIIGAGICGSLLAHKLVRNGLSVLLLDAGPRRDRSQIVENWR
NMPPDNKSQYDYATPYPSVPWAPHTNYFPDNNYLIVKGPDRTAYKQGIIK
GVGGTTWHWAASSWRYLPNDFKLHSTYGVGRDYAMSYDELEPYYYEAECE
MGVMGPNGEEITPSAPRQNPWPMTSMPYGYGDRTFTEIVSKLGFSNTPVP
QARNSRPYDGRPQCCGNNNCMPICPIGAMYNGVYAAIKAEKLGAKIIPNA
VVYAMETDAKNRITAISFYDPDKQSHRVVAKTFVIAANGIETPKLLLLAA
NDRNPHGIANSSDLVGRNMMDHPGIGMSFQSAEPIWAGGGSVQMSSITNF
RDGDFRSEYAATQIGYNNTAQNSRAGMKALSMGLVGKKLDEEIRRRTAHG
VDIYANHEVLPDPNNRLVLSKDYKDALGIPHPEVTYDVGEYVRKSAAISR
QRLMDIAKAMGGTEIEMTPYFTPNNHITGGTIMGHDPRDSVVDKWLRTHD
HSNLFLATGATMAASGTVNSTLTMAALSLRAADAILNDLK
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 chain8jek Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8jek Essential Insight of Direct Electron Transfer-Type Bioelectrocatalysis by Membrane-Bound d-Fructose Dehydrogenase with Structural Bioelectrochemistry.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I13 G14 G16 I17 D37 A38 K102 G103 G106 T107 T108 H110 W111 A112 S114 A252 V254 A289 N290 E293 N477 N521 T523
Binding residue
(residue number reindexed from 1)		I11 G12 G14 I15 D35 A36 K100 G101 G104 T105 T106 H108 W109 A110 S112 A250 V252 A287 N288 E291 N475 N519 T521
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.14: fructose 5-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0047904 fructose 5-dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006000 fructose metabolic process
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jek, PDBe:8jek, PDBj:8jek
PDBsum8jek
PubMed
UniProtM1VMF7|FDHL_GLUJA Fructose dehydrogenase large subunit (Gene Name=fdhL)

[Back to BioLiP]