Structure of PDB 1zov Chain B Binding Site BS01

Receptor Information
>1zov Chain B (length=380) Species: 1419 (Bacillus sp. NS-129) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
THFDVIVVGAGSMGMAAGYYLAKQGVKTLLVDSFDPPHTNGSHHGDTRII
RHAYGEGREYVPFALRAQELWYELEKETHHKIFTQTGVLVYGPKGGSAFV
SETMEAANIHSLEHELFEGKQLTDRWAGVEVPDNYEAIFEPNSGVLFSEN
CIQAYRELAEAHGATVLTYTPVEDFEVTEDLVTIKTAKGSYTANKLVVSM
GAWNSKLLSKLDVEIPLQPYRQVVGFFECDEAKYSNNAHYPAFMVEVENG
IYYGFPSFGGSGLKIGYHSYGQQIDPDTINREFGAYPEDEANLRKFLEQY
MPGANGELKKGAVCMYTKTPDEHFVIDLHPKYSNVAIAAGFSGHGFKFSS
VVGETLAQLATTGKTEHDISIFSLNRDALK
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 chain1zov Chain B Residue 2400 [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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PDB1zov Crystal structure of monomeric sarcosine oxidase from Bacillus sp. NS-129 reveals multiple conformations at the active-site loop
Resolution1.86 Å
Binding residue
(original residue number in PDB)		G10 S13 M14 D33 S34 H39 G42 S43 H44 R49 I50 V173 M201 G202 W204 Y254 C315 M316 Y317 G344 H345 G346 F347 K348
Binding residue
(residue number reindexed from 1)		G9 S12 M13 D32 S33 H38 G41 S42 H43 R48 I49 V172 M200 G201 W203 Y253 C314 M315 Y316 G343 H344 G345 F346 K347
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) H44 T47 R48 R51 S97 Y253 K264 H268 C314 H344 K347
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:1zov, PDBe:1zov, PDBj:1zov
PDBsum1zov
PubMed
UniProtP23342|MSOX_BACSN Monomeric sarcosine oxidase (Gene Name=soxA)

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