Structure of PDB 3qsm Chain B Binding Site BS01

Receptor Information
>3qsm Chain B (length=387) Species: 69000 (Bacillus sp. B-0618) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRI
IRHAYGEGREYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAF
VAETMEAAKEHSLTVDLLEGDEINKRWPGITVPENYNAIFEPNSGVLFSE
NCIRAYRELAEARGAKVLTHTRVEDFDISPDSVKIETANGSYTADKLIVS
MGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDIDFPGFMVEVPN
GIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLEE
YMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFS
SGVGEVLSQLALTGKTEHDISIFSINRPALKESLQKT
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 chain3qsm Chain B Residue 400 [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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PDB3qsm Probing oxygen activation sites in two flavoprotein oxidases using chloride as an oxygen surrogate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G10 S13 M14 D33 A34 H39 G42 S43 H44 R49 I50 R172 V173 S200 M201 G202 W204 Y254 C315 M316 Y317 F342 G344 H345 G346 F347 K348
Binding residue
(residue number reindexed from 1)		G10 S13 M14 D33 A34 H39 G42 S43 H44 R49 I50 R172 V173 S200 M201 G202 W204 Y254 C315 M316 Y317 F342 G344 H345 G346 F347 K348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H45 T48 R49 R52 S98 Y254 K265 H269 C315 H345 K348
Catalytic site (residue number reindexed from 1) H45 T48 R49 R52 S98 Y254 K265 H269 C315 H345 K348
Enzyme Commision number 1.5.3.1: sarcosine oxidasee (formaldehyde-forming).
Gene Ontology
Molecular Function
GO:0008115 sarcosine oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3qsm, PDBe:3qsm, PDBj:3qsm
PDBsum3qsm
PubMed21568312
UniProtP40859|MSOX_BACB0 Monomeric sarcosine oxidase (Gene Name=soxA)

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