Structure of PDB 3kif Chain A Binding Site BS01

Receptor Information
>3kif Chain A (length=93) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSDNWMGRAKEIGNGGWDQFQFLFFDPNGYLYAVSNDKLYKASPPQSDTD
NWIARATEIGSGGWSGFKFLFFHPNGYLYAVRGQRFYKALPPV
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 A Residue 110 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3kif Metamorphic proteins mediate evolutionary transitions of structure
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G22 N23 G24 G25 W26 D57 W61 I62
Binding residue
(residue number reindexed from 1)		G13 N14 G15 G16 W17 D48 W52 I53
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3kif, PDBe:3kif, PDBj:3kif
PDBsum3kif
PubMed20368465
UniProtQ27084|TAL2_TACTR Tachylectin-2

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