Structure of PDB 4r2b Chain A Binding Site BS01

Receptor Information

>4r2b Chain A (length=395) Species: 439375 (Brucella anthropi ATCC 49188)

MQDKQNVEVLHWWTAGGEAAALDVLKKDLEKKGISWTDMPVAGGGGTEAM
TVLRARVTAGNAPTAVQMLGFDIRDWAEQGALGNLDEIANKEGWEKVIPA
PLQEFAKYDGHWIAAPVNVHSTNWMWINKAALDKAGGKEPTNWDELIALL
DKFKEQGITPIAHGGQPWQDATIFDAVVLSFGTDFYKKAFIDLDPETLGS
DTMKQAFDRMTKLRSYVDDNFSGRDWNLASAMVIEGKAGLQFMGDWAKGE
FVKAGKKPGEDFVCMRYPGTQGAITFNSDMFAMFKVSEDKVPAQLEMASA
IESPTFQSAFNVVKGSAPARTDVPDTDFDACGKKAIADEKEASEKGTMLG
SMAHGYANPAAVKNAIYDVVTRQFNGQLSSEDAVKELVSAVEGAK

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 4r2b Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r2b Crystal Structure of Glucose Transporter Oant_3817 from Ochrobactrum Anthropi, Target EFI-510528
• Resolution: 1.87 Å
• Binding residue (original residue number in PDB): W38 E44 G70 G71 H146 W252 W272 D305 K340 H380
• Binding residue (residue number reindexed from 1): W12 E18 G44 G45 H120 W226 W246 D279 K314 H354
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:4r2b, PDBe:4r2b, PDBj:4r2b
• PDBsum: 4r2b
• UniProt: A6X5L9