Structure of PDB 5t54 Chain A Binding Site BS01

Receptor Information
>5t54 Chain A (length=229) Species: 413686 (Bauhinia forficata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVY
SQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGL
FEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRW
QDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPG
DVRIGFSGATGQYETQYIHSWSFSSTSTN
Ligand information
Ligand IDFUC
InChIInChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySHZGCJCMOBCMKK-SXUWKVJYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)C
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O5
Namealpha-L-fucopyranose;
alpha-L-fucose;
6-deoxy-alpha-L-galactopyranose;
L-fucose;
fucose
ChEMBLCHEMBL1232862
DrugBankDB04473
ZINCZINC000001532814
PDB chain5t54 Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t54 Structural analysis and unique molecular recognition properties of a Bauhinia forficata lectin that inhibits cancer cell growth.
Resolution1.65 Å
Binding residue
(original residue number in PDB)
V123 N124 T125 E126
Binding residue
(residue number reindexed from 1)
V123 N124 T125 E126
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=9.06,Kd=0.87nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function

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Cellular Component
External links
PDB RCSB:5t54, PDBe:5t54, PDBj:5t54
PDBsum5t54
PubMed27973758
UniProtP86993|LECT_BAUFO Lectin

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