Structure of PDB 4d52 Chain A Binding Site BS06

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 2319 [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)		R126 E138 M140 T150 I176 Y192 W198
Binding residue
(residue number reindexed from 1)		R125 E137 M139 T149 I175 Y191 W197
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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