Structure of PDB 4d52 Chain A Binding Site BS02

Receptor Information
>4d52 Chain A (length=314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKN
VIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGG
AKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTN
LGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPD
LVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGY
HDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNR
AHGSQLGRSALPPA
Ligand information
Ligand IDGIV
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1
InChIKeyWQZGKKKJIJFFOK-KGJVWPDLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.9.2C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-L-galactopyranose;
beta-L-galactose;
L-galactose;
galactose
ChEMBL
DrugBank
ZINCZINC000000895055
PDB chain4d52 Chain A Residue 2316 [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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PDB4d52 Structural Insights Into Aspergillus Fumigatus Lectin Specificity: Afl Binding Sites are Functionally Non-Equivalent.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		R25 E37 L69 Y88
Binding residue
(residue number reindexed from 1)		R24 E36 L68 Y87
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.11,Kd=775uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d52, PDBe:4d52, PDBj:4d52
PDBsum4d52
PubMed25760594
UniProtQ4WW81|LECF_ASPFU Fucose-specific lectin (Gene Name=fleA)

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