Structure of PDB 2fwi Chain A Binding Site BS01

Receptor Information

>2fwi Chain A (length=159) Species: 435 (Acetobacter aceti)

SAPVVGIIMGSQSDWETMRHADALLTELEIPHETLIVSADRTPDRLADYA
RTAAERGLNVIIAGAGGAAHLPGMCAAWTRLPVLGVPVESRALKGMDSLL
SIVQMPGGVPVGTLAIGASGAKNAALLAASILALYNPALAARLETWRALQ
TASVPNSPI

Ligand information

• Ligand ID: AIR
• InChI: InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1
• InChIKey: PDACUKOKVHBVHJ-XVFCMESISA-N
• SMILES:
  CACTVS 3.341: Nc1cncn1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1c(n(cn1)C2C(C(C(O2)COP(=O)(O)O)O)O)N
  OpenEye OEToolkits 1.5.0: c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
  ACDLabs 10.04: O=P(O)(O)OCC2OC(n1cncc1N)C(O)C2O
  CACTVS 3.341: Nc1cncn1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
• Formula: C8 H14 N3 O7 P
• Name: 5-AMINOIMIDAZOLE RIBONUCLEOTIDE
• ChEMBL: CHEMBL1230914
• PDB chain: 2fwi Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2fwi Biochemical and Structural Studies of N(5)-Carboxyaminoimidazole Ribonucleotide Mutase from the Acidophilic Bacterium Acetobacter aceti.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): S30 S32 D33 A84 G85
• Binding residue (residue number reindexed from 1): S11 S13 D14 A65 G66
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 5.4.99.18: 5-(carboxyamino)imidazole ribonucleotide mutase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016853 isomerase activity
• GO:0034023 5-(carboxyamino)imidazole ribonucleotide mutase activity

Biological Process

• GO:0006164 purine nucleotide biosynthetic process
• GO:0006189 'de novo' IMP biosynthetic process

External links

• PDB: RCSB:2fwi, PDBe:2fwi, PDBj:2fwi
• PDBsum: 2fwi
• PubMed: 16819818
• UniProt: Q2QJL3