Structure of PDB 2xlu Chain C Binding Site BS02

Receptor Information

>2xlu Chain C (length=445) Species: 230105 (Methylophaga aminisulfidivorans)

MATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYT
WRTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIASYPPR
EVLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDSQTFTVTVQDHTTDTI
YSAAFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKDKTV
LLVGSSYSAEDIGSQCYKYGAKKLISCYRTAPMGYKWPENWDERPNLVRV
DTENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTNNRLWPLNLYK
GVVWEDNPKFFYIGMQDQWYSFNMFDAQAWYARDVIMGRLPLPSKEEMKA
DSMAWREKELTLVTAEEMYTYQGDYIQNLIDMTDYPSFDIPATNKTFLEW
KHHKKENIMTFRDHSYRSLMTGTMAPKHHTPWIDALDDSLEAYLS

Ligand information

• 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:
  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
• ZINC: ZINC000058661303
• PDB chain: 2xlu Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• 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): F170 P176 S210 S211 Y212 S213 R234 T235 N251 C276 T277 G278
• Binding residue (residue number reindexed from 1): F165 P171 S205 S206 Y207 S208 R229 T230 N246 C271 T272 G273
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 1.14.13.148: trimethylamine monooxygenase.

Gene Ontology

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

External links

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