BioLiP

Receptor Information

>2xlu Chain B (length=445) Species: 230105 (Methylophaga aminisulfidivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYT
WRTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIASYPPR
EVLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDSQTFTVTVQDHTTDTI
YSAAFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKDKTV
LLVGSSYSAEDIGSQCYKYGAKKLISCYRTAPMGYKWPENWDERPNLVRV
DTENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTNNRLWPLNLYK
GVVWEDNPKFFYIGMQDQWYSFNMFDAQAWYARDVIMGRLPLPSKEEMKA
DSMAWREKELTLVTAEEMYTYQGDYIQNLIDMTDYPSFDIPATNKTFLEW
KHHKKENIMTFRDHSYRSLMTGTMAPKHHTPWIDALDDSLEAYLS

Ligand ID

NA7

InChI

InChI=1S/C15H24N5O16P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(35-37(24,25)26)11(23)8(34-15)3-33-39(29,30)36-38(27,28)32-2-7-10(22)6(21)1-31-7/h4-8,10-12,15,21-23H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t6-,7+,8+,10-,11+,12+,15+/m0/s1

InChIKey

XDDBFIXGEVGCEU-AOOZFPJJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CO4)O)O)O)OP(=O)(O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)OP(=O)(O)O)N
ACDLabs 10.04	O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(OP(=O)(O)O)C4O
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O

Formula

C15 H24 N5 O16 P3

Name

[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE

PDB chain

2xlu Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2xlu Joint-Functions of Protein Residues and Nadp(H) in Oxygen-Activation by Flavin-Containing Monooxygenase
Resolution	2.6 Å
Binding residue (original residue number in PDB)	S210 S211 Y212 S213 R234 T235 N251 C276 T277 G278
Binding residue (residue number reindexed from 1)	S205 S206 Y207 S208 R229 T230 N246 C271 T272 G273
Annotation score	3

Enzyme Commision number

1.14.13.148: trimethylamine monooxygenase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0004497	monooxygenase activity
GO:0004499	N,N-dimethylaniline monooxygenase activity
GO:0042802	identical protein binding
GO:0050660	flavin adenine dinucleotide binding
GO:0050661	NADP binding

PDB	RCSB:2xlu, PDBe:2xlu, PDBj:2xlu
PDBsum	2xlu
PubMed	20807767
UniProt	Q83XK4

[Back to BioLiP]

Structure of PDB 2xlu Chain B Binding Site BS02