Structure of PDB 8k6k Chain A Binding Site BS01

Receptor Information
>8k6k Chain A (length=539) Species: 376620 (Gluconobacter japonicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLSADVVIIGAGICGSLLAHKLVRNGLSVLLLDAGPRRDRSQIVENWRN
MPPDNKSQYDYATPYPSVPWAPHTNYFPDNNYLIVKGPDRTAYKQGIIKG
VGGTTWHWAASSWRYLPNDFKLHSTYGVGRDYAMSYDELEPYYYEAECEM
GVMGPNGEEITPSAPRQNPWPMTSMPYGYGDRTFTEIVSKLGFSNTPVPQ
ARNSRPYDGRPQCCGNNNCMPICPIGAMYNGVYAAIKAEKLGAKIIPNAV
VYAMETDAKNRITAISFYDPDKQSHRVVAKTFVIAANGIETPKLLLLAAN
DRNPHGIANSSDLVGRNMMDHPGIGMSFQSAEPIWAGGGSVQMSSITNFR
DGDFRSEYAATQIGYNNTAQNSRAGMKALSMGLVGKKLDEEIRRRTAHGV
DIYANHEVLPDPNNRLVLSKDYKDALGIPHPEVTYDVGEYVRKSAAISRQ
RLMDIAKAMGGTEIEMTPYFTPNAHITGGTIMGHDPRDSVVDKWLRTHDH
SNLFLATGATMAASGTVNSTLTMAALSLRAADAILNDLK
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 chain8k6k Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k6k Structural and electrochemical elucidation of biocatalytic mechanisms in direct electron transfer-type D-fructose dehydrogenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I13 G14 G16 I17 C18 D37 A38 K102 G103 G106 T107 T108 H110 W111 A112 S114 A252 V254 A289 N290 E293 A477 H478 N521 T523 M526
Binding residue
(residue number reindexed from 1)		I10 G11 G13 I14 C15 D34 A35 K99 G100 G103 T104 T105 H107 W108 A109 S111 A249 V251 A286 N287 E290 A474 H475 N518 T520 M523
Annotation score1
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k6k, PDBe:8k6k, PDBj:8k6k
PDBsum8k6k
PubMed
UniProtM1VMF7|FDHL_GLUJA Fructose dehydrogenase large subunit (Gene Name=fdhL)

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