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Receptor Information

>2a89 Chain A (length=385) 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
SGVGEVLSQLALTGKTEHDISIFSINRPALKESLQ

Ligand ID

FCG

InChI

InChI=1S/C30H43N9O16P2/c1-12-5-14-15(6-13(12)2)39-19(42)3-4-30(39)27(35-29(47)36-28(30)46)37(14)7-16(40)21(43)17(41)8-52-56(48,49)55-57(50,51)53-9-18-22(44)23(45)26(54-18)38-11-34-20-24(31)32-10-33-25(20)38/h5-6,10-11,16-19,21-23,26-28,40-46H,3-4,7-9H2,1-2H3,(H,48,49)(H,50,51)(H2,31,32,33)(H2,35,36,47)/t16-,17+,18+,19+,21-,22+,23+,26+,27-,28+,30-/m0/s1

InChIKey

JIPQJEPHOHUOJG-VWUOBWNNSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]6NC(=O)N[CH](O)[C]67CC[CH](O)N7c2cc1C
ACDLabs 10.04	O=C2NC(O)C73N(c1cc(c(cc1N(C3N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)C(O)CC7
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1C)[N@]3[C@@H](CC[C@@]34C(N2C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4O)O
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1C)N3C(CCC34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4O)O
CACTVS 3.341	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H]6NC(=O)N[C@H](O)[C@]67CC[C@@H](O)N7c2cc1C

Formula

C30 H43 N9 O16 P2

Name

(N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

2a89 Chain A Residue 1400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2a89 Structure of the sodium borohydride-reduced N-(cyclopropyl)glycine adduct of the flavoenzyme monomeric sarcosine oxidase.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	G10 S13 M14 D33 A34 H39 G42 S43 H44 R49 I50 R172 V173 M201 G202 W204 Y254 F256 C315 M316 Y317 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 M201 G202 W204 Y254 F256 C315 M316 Y317 G344 H345 G346 F347 K348
Annotation score	1

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).

	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

PDB	RCSB:2a89, PDBe:2a89, PDBj:2a89
PDBsum	2a89
PubMed	16300392
UniProt	P40859\|MSOX_BACB0 Monomeric sarcosine oxidase (Gene Name=soxA)

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Structure of PDB 2a89 Chain A Binding Site BS01