Structure of PDB 7xxm Chain D Binding Site BS02

Receptor Information
>7xxm Chain D (length=466) Species: 285500 (Streptomyces luteocolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVVGNGVLGLSVGVEIARTRPDVRVTLLGKPARQYGATPAAGAMLGAFGE
VTAHALASEHGRKKHALAVQAQRLWPEWIESLEATGTAADGRIKTADDTV
VLLNTVGHSALDDANFAAVLTALKEANAPHEEIAVESVDWIDPDPNSRPL
RALHIEGEGSVDSGILLAALERSFLQAGGRLHPVDATEIVVTDDGDFLPA
GHVVVAAGARSQRLVAALPGLAHRIPRIYDGVGVSALVDTWDGSGPATVL
RTSNRAFACGLHLVPRAGGSVYIGATNAVCLEPRGAASIEETVFLFNCAT
HQLHRGLNGSELRKVQVGSRPAPIDGFPLIGGTSLWMLSGTYRDGLHMSP
LLARHVVSLMDGGTGVDGLREFRPERDLISAWSREEILDDVVRHTMATGY
EFPWRLPLEWPHMMETFLQGPFAELADRLSDTYTPPADLMTAIMFSEREQ
QDELIAYYADVHREWH
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 chain7xxm Chain D 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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PDB7xxm N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry.
Resolution2.119 Å
Binding residue
(original residue number in PDB)		N18 G19 V20 L21 G42 R46 Q47 A50 T51 A54 M57 D198 A199 A229 G230 R232 G255 G340 R342 T366 Y367 R368 D369 G370 L371 H372
Binding residue
(residue number reindexed from 1)		N5 G6 V7 L8 G29 R33 Q34 A37 T38 A41 M44 D185 A186 A207 G208 R210 G233 G318 R320 T341 Y342 R343 D344 G345 L346 H347
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:7xxm, PDBe:7xxm, PDBj:7xxm
PDBsum7xxm
PubMed37137912
UniProtA0A125SZC1

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