Structure of PDB 3kif Chain B Binding Site BS01

Receptor Information

>3kif Chain B (length=88) Species: 32630 (synthetic construct)

WMGRAKEIGNGGWDQFQFLFFDPNGYLYAVSNDKLYKASPPQSDTDNWIA
RATEIGSGGWSGFKFLFFHPNGYLYAVRGQRFYKALPP

Ligand information

• Ligand ID: GDL
• InChI: InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1
• InChIKey: NELQYZRSPDCGRQ-DBRKOABJSA-N
• SMILES:
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1=O)CO)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O
  ACDLabs 10.04: O=C1OC(CO)C(O)C(O)C1NC(=O)C
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
• Formula: C8 H13 N O6
• Name: 2-(acetylamido)-2-deoxy-D-glucono-1,5-lactone;
  2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
• DrugBank: DB02813
• ZINC: ZINC000005438581
• PDB chain: 3kif Chain B Residue 110

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3kif Metamorphic proteins mediate evolutionary transitions of structure
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G22 N23 G24 W26 D57 N60 I62
• Binding residue (residue number reindexed from 1): G9 N10 G11 W13 D44 N47 I49
• Annotation score: 1

External links

• PDB: RCSB:3kif, PDBe:3kif, PDBj:3kif
• PDBsum: 3kif
• PubMed: 20368465
• UniProt: Q27084|TAL2_TACTR Tachylectin-2