Structure of PDB 8gri Chain F Binding Site BS01

Receptor Information
>8gri Chain F (length=482) Species: 285500 (Streptomyces luteocolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLG
AFGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTA
DDTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPN
SRPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRV
EGVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSAL
VDTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAA
SIAETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEG
LWMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSR
EEILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYT
PPADLMTAIMFSEREQQDELIAYYADVHREWH
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 chain8gri Chain F Residue 701 [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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PDB8gri N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry.
Resolution2.365 Å
Binding residue
(original residue number in PDB)		V16 G17 N18 G19 V20 L21 G42 R46 Q47 A50 T51 A54 A56 M57 D198 A199 A229 G230 R232 G340 R342 T366 Y367 R368 D369 G370 L371 H372
Binding residue
(residue number reindexed from 1)		V7 G8 N9 G10 V11 L12 G33 R37 Q38 A41 T42 A45 A47 M48 D189 A190 A220 G221 R223 G331 R333 T357 Y358 R359 D360 G361 L362 H363
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8gri, PDBe:8gri, PDBj:8gri
PDBsum8gri
PubMed37137912
UniProtA0A125SZC1

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