Structure of PDB 5f8w Chain A Binding Site BS01

Receptor Information

>5f8w Chain A (length=149) Species: 151218 (Crenomytilus grayanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERW
GYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMH
KGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYA

Ligand information

Ligand ID

GAL

InChI

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1

InChIKey

WQZGKKKJIJFFOK-FPRJBGLDSA-N

SMILES

Software	SMILES
CACTVS 3.370	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2	C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O

Formula

C6 H12 O6

Name

beta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose

PDB chain

5f8w Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5f8w A Multivalent Marine Lectin from Crenomytilus grayanus Possesses Anti-cancer Activity through Recognizing Globotriose Gb3
Resolution	1.56 Å
Binding residue (original residue number in PDB)	E75 H108 K110 G111 G112 V123 H125 D127 H129
Binding residue (residue number reindexed from 1)	E74 H107 K109 G110 G111 V122 H124 D126 H128
Annotation score	4
Binding affinity	MOAD: Kd=15uM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0030246	carbohydrate binding

View graph for
Molecular Function

External links

PDB	RCSB:5f8w, PDBe:5f8w, PDBj:5f8w
PDBsum	5f8w
PubMed	27010847
UniProt	H2FH31\|LEC_CREGR Galactose-binding lectin

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