Structure of PDB 8gri Chain B Binding Site BS01

Receptor Information
>8gri Chain B (length=481) Species: 285500 (Streptomyces luteocolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGA
FGEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTAD
DTVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNS
RPLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVE
GVVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALV
DTWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAAS
IAETVFLFNCATHQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSVEGL
WMLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSRE
EILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTP
PADLMTAIMFSEREQQDELIAYYADVHREWH
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 B 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 G255 G340 R342 T366 Y367 R368 D369 G370 L371 H372
Binding residue
(residue number reindexed from 1)		V6 G7 N8 G9 V10 L11 G32 R36 Q37 A40 T41 A44 A46 M47 D188 A189 A219 G220 R222 G245 G330 R332 T356 Y357 R358 D359 G360 L361 H362
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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