Structure of PDB 2b3b Chain C Binding Site BS01

Receptor Information

>2b3b Chain C (length=392) Species: 262724 (Thermus thermophilus HB27)

MKLEIFSWWAGDEGPALEALIRLYKQKYPGVEVINATVTGGAGVNARAVL
KTRMLGGDPPDTFQVHAGMELIGTWVVANRMEDLSALFRQEGWLQAFPKG
LIDLISYKGGIWSVPVNIHRSNVMWYLPAKLKGWGVNPPRTWDKFLATCQ
TLKQKGLEAPLALGENWTQQHLWESVALAVLGPDDWNNLWNGKLKFTDPK
AVRAWEVFGRVLDCANKDAAGLSWQQAVDRVVQGKAAFNIMGDWAAGYMT
TTLKLKPGTDFAWAPSPGTQGVFMMLSDSFGLPKGAKNRQNAINWLRLVG
SKEGQDTSNPLKGSIAARLDSDPSKYNAYGQSAMRDWRSNRIVGSLVHGA
VAPESFMSQFGTVMEIFLQTRNPQAAANAAQAIADQVGLGRL

Ligand information

• Ligand ID: BGC
• 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-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 2b3b Chain C Residue 2607

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2b3b The crystal structure of a thermophilic glucose binding protein reveals adaptations that interconvert mono and di-saccharide binding sites.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): W8 E13 A42 H66 W244 D278 K312 H348
• Binding residue (residue number reindexed from 1): W8 E13 A42 H66 W244 D278 K312 H348
• Annotation score: 4
• Binding affinity: MOAD: Kd=0.08uM

External links

• PDB: RCSB:2b3b, PDBe:2b3b, PDBj:2b3b
• PDBsum: 2b3b
• PubMed: 16904687
• UniProt: Q72KX2