Structure of PDB 3itv Chain A Binding Site BS03

Receptor Information

>3itv Chain A (length=421) Species: 316 (Stutzerimonas stutzeri)

FRIAQDVVARENDRRASALKEDYEALGANLARRGVDIEAVTAKVEKFFVA
VPSWGVGTGGTRFARFPGTGEPRGIFDKLDDCAVIQQLTRATPNVSLHIP
WDKADPKELKARGDALGLGFDAMNSNTFSDAPGQAHSYKYGSLSHTNAAT
RAQAVEHNLECIEIGKAIGSKALTVWIGDGSNFPGQSNFTRAFERYLSAM
AEIYKGLPDDWKLFSEHKMYEPAFYSTVVQDWGTNYLIAQTLGPKAQCLV
DLGHHAPNTNIEMIVARLIQFGKLGGFHFNDSKYGDDDLDAGAIEPYRLF
LVFNELVDAEARGVKGFHPAHMIDQKHNVTDPIESLINSANEIRRAYAQA
LLVDRAALSGYQEDNDALMATETLKRAYRTDVEPILAEARRRTGGAVDPV
ATYRASGYRARVAAERPASVA

Ligand information

• Ligand ID: PSJ
• InChI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
• InChIKey: BJHIKXHVCXFQLS-PUFIMZNGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O
  CACTVS 3.352: OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
  ACDLabs 11.02: O=C(C(O)C(O)C(O)CO)CO
  OpenEye OEToolkits 1.7.0: C(C(C(C(C(=O)CO)O)O)O)O
  CACTVS 3.352: OC[CH](O)[CH](O)[CH](O)C(=O)CO
• Formula: C6 H12 O6
• Name: D-psicose
• ChEMBL: CHEMBL1235460
• DrugBank: DB15087
• ZINC: ZINC000005132035
• PDB chain: 3itv Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3itv Catalytic reaction mechanism of Pseudomonas stutzeri l-rhamnose isomerase deduced from X-ray structures
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W57 W179 E219 K221 H257 H281 D327 K329
• Binding residue (residue number reindexed from 1): W54 W176 E216 K218 H254 H278 D324 K326
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 5.3.1.14: L-rhamnose isomerase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3itv, PDBe:3itv, PDBj:3itv
• PDBsum: 3itv
• PubMed: 20088877
• UniProt: Q75WH8