Structure of PDB 3kif Chain F Binding Site BS01

Receptor Information
>3kif Chain F (length=92) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDNWMGRAKEIGNGGWDQFQFLFFDPNGYLYAVSNDKLYKASPPQSDTDN
WIARATEIGSGGWSGFKFLFFHPNGYLYAVRGQRFYKALPPV
Ligand information
Ligand IDGDL
InChIInChI=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
InChIKeyNELQYZRSPDCGRQ-DBRKOABJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1=O)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O
ACDLabs 10.04O=C1OC(CO)C(O)C(O)C1NC(=O)C
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
FormulaC8 H13 N O6
Name2-(acetylamido)-2-deoxy-D-glucono-1,5-lactone;
2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
ChEMBL
DrugBankDB02813
ZINCZINC000005438581
PDB chain3kif Chain F Residue 110 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3kif Metamorphic proteins mediate evolutionary transitions of structure
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G22 N23 G24 W26 F29 D57 N60 W61 I62
Binding residue
(residue number reindexed from 1)		G12 N13 G14 W16 F19 D47 N50 W51 I52
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3kif, PDBe:3kif, PDBj:3kif
PDBsum3kif
PubMed20368465
UniProtQ27084|TAL2_TACTR Tachylectin-2

[Back to BioLiP]