Structure of PDB 4aeo Chain A Binding Site BS01

Receptor Information

>4aeo Chain A (length=349) Species: 160488 (Pseudomonas putida KT2440)

TTLFDPIKLGDLQLPNRIIMAPLTRCRADEGRVPNALMAEYYVQRASAGL
ILSEATSVSPMGVGYPDTPGIWNDEQVRGWNNVTKAVHAAGGRIFLQLWH
VGRISHPSYLNGELPVAPSAIQPKGHVSLVRPLSDYPTPRALETEEINDI
VEAYRSGAENAKAAGFDGVEIHGANGYLLDQFLQSSTNQRTDRYGGSLEN
RARLLLEVTDAAIEVWGAQRVGVHLAPRADAHDMGDADRAETFTYVAREL
GKRGIAFICSREREADDSIGPLIKEAFGGPYIVNERFDKASANAALASGK
ADAVAFGVPFIANPDLPARLAADAPLNEAHPETFYGKGPVGYIDYPRLK

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 4aeo Chain A Residue 1351

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4aeo Structural Determinants of Aromatic Ring Reduction in the Xenobiotic Reductase B from Pseudomonas Putida
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): P23 L24 T25 A56 Q98 H173 N176 H225 R262 N285 E286 R287 F307 G308 V309 F335 Y336
• Binding residue (residue number reindexed from 1): P22 L23 T24 A55 Q97 H172 N175 H224 R261 N284 E285 R286 F306 G307 V308 F334 Y335
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): T25 H173 N176 Y178 H225 H233
• Catalytic site (residue number reindexed from 1): T24 H172 N175 Y177 H224 H232

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4aeo, PDBe:4aeo, PDBj:4aeo
• PDBsum: 4aeo
• UniProt: Q88PD0