Structure of PDB 4gjj Chain B Binding Site BS03

Receptor Information

>4gjj Chain B (length=421) Species: 316 (Stutzerimonas stutzeri)

FRIAQDVVARENDRRASALKEDYEALGANLARRGVDIEAVTAKVEKFFVA
VPSWGVGTGGTRFARFPGTGEPRGIFDKLDDCAVIQQLTRATPNVSLNIP
WDKADPKELKARGDALGLGFDAMNSNTFSDAPGQAHSYKYGSLSHTNAAT
RAQAVEHNLECIEIGKAIGSKALTVWIGDGSNFPGQSNFTRAFERYLSAM
AEIYKGLPDDWKLFSEHKMYEPAFYSTVVQDWGTNYLIAQTLGPKAQCLV
DLGHHAPNTNIEMIVARLIQFGKLGGFHFNDSKYGDDDLDAGAIEPYRLF
LVFNELVDAEARGVKGFHPAHMIDQSHNVTDPIESLINSANEIRRAYAQA
LLVDRAALSGYQEDNDALMATETLKRAYRTDVEPILAEARRRTGGAVDPV
ATYRASGYRARVAAERPASVA

Ligand information

• Ligand ID: AFD
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-UKFBFLRUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.385: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
  ACDLabs 12.01: C1(O)OC(C(C(C1O)O)O)CO
• Formula: C6 H12 O6
• Name: alpha-D-allopyranose;
  alpha-D-allose;
  D-allose;
  allose
• ZINC: ZINC000004095660
• PDB chain: 4gjj Chain B Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4gjj Structure of l-rhamnose isomerase in complex with l-rhamnopyranose demonstrates the sugar-ring opening mechanism and the role of a substrate sub-binding site.
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): W179 E219 K221 H257 H281 D327
• Binding residue (residue number reindexed from 1): W176 E216 K218 H254 H278 D324
• 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:4gjj, PDBe:4gjj, PDBj:4gjj
• PDBsum: 4gjj
• PubMed: 23772372
• UniProt: Q75WH8