Structure of PDB 7xxr Chain H Binding Site BS02

Receptor Information
>7xxr Chain H (length=480) Species: 285500 (Streptomyces luteocolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVIVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAF
GEVTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADD
TVVLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSR
PLRALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIRASHGRVEG
VVTDDGDFLPAGHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVD
TWDGSGPATVLRTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASI
EETVFLFNCATHQLHRGLNGSELRKVQVGSAPAPIDGFPLIGGTSVEGLW
MLSGTYRDGLHMSPLLARHVVSLMDGGTGVDGLREFRPERDLISAWSREE
ILDDVVRHTMATGYEFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPP
ADLMTAIMFSEREQQDELIAYYADVHREWH
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 chain7xxr Chain H 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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PDB7xxr N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N18 G19 L21 G42 R46 Q47 A50 T51 A54 A56 M57 D198 A199 A229 G230 R232 G255 G340 T366 Y367 R368 D369 G370 H372
Binding residue
(residue number reindexed from 1)		N7 G8 L10 G31 R35 Q36 A39 T40 A43 A45 M46 D187 A188 A218 G219 R221 G244 G329 T355 Y356 R357 D358 G359 H361
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:7xxr, PDBe:7xxr, PDBj:7xxr
PDBsum7xxr
PubMed37137912
UniProtA0A125SZC1

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