Structure of PDB 3itt Chain B Binding Site BS03

Receptor Information

>3itt Chain B (length=420) Species: 316 (Stutzerimonas stutzeri)

FRIAQDVVARENDRRASALKEDYEALGANLARRGVDIEAVTAKVEKFFVA
VPSWGVGTGGTRFARFPGTGEPRGIFDKLDDCAVIQQLTRATPNVSLHIP
WDKADPKELKARGDALGLGFDAMNSNTFSDAPGQAHSYKYGSLSHTNAAT
RAQAVEHNLECIEIGKAIGSKALTVWIGDGSNFPGQSNFTRAFERYLSAM
AEIYKGLPDDWKLFSEHKMYEPAFYSTVVQDWGTNYLIAQTLGPKAQCLV
DLGHHAPNTNIEMIVARLIQFGKLGGFHFNDSKYGDDDLDAGAIEPYRLF
LVFNELVDAEARGVKGFHPAHMIDQKHNVTDPIESLINSANEIRRAYAQA
LLVDRAALSGYQEDNDALMATETLKRAYRTDVEPILAEARRRTGGAVDPV
ATYRASGYRARVAAERPASV

Ligand information

• Ligand ID: RNS
• InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
• InChIKey: PNNNRSAQSRJVSB-BXKVDMCESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O
  ACDLabs 10.04: O=CC(O)C(O)C(O)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C(C(C=O)O)O)O)O
  CACTVS 3.341: C[CH](O)[CH](O)[CH](O)[CH](O)C=O
  CACTVS 3.341: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
• Formula: C6 H12 O5
• Name: L-RHAMNOSE
• DrugBank: DB02961
• ZINC: ZINC000002038606
• PDB chain: 3itt Chain B Residue 2002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3itt Catalytic reaction mechanism of Pseudomonas stutzeri l-rhamnose isomerase deduced from X-ray structures
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): W57 H101 W179 E219 K221 H257 D327
• Binding residue (residue number reindexed from 1): W54 H98 W176 E216 K218 H254 D324
• Annotation score: 1

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:3itt, PDBe:3itt, PDBj:3itt
• PDBsum: 3itt
• PubMed: 20088877
• UniProt: Q75WH8