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Receptor Information

>8a3h Chain A (length=300) Species: 76935 (Salipaludibacillus agaradhaerens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLR
DDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHIL
SDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKP
YAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYA
GTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMD
ERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES

Ligand ID

IDC

InChI

InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1

InChIKey

CSXOUJBOYXGFCL-OFKZETBZSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.5.0	c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O(C2C(O)C(O)c1nccn1C2CO)C3OC(C(O)C(O)C3O)CO

Formula

C14 H22 N2 O9

Name

(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside;
5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE;
IMIDAZOLE-DERIVED CELLOBIOSE;
(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucoside;
(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl D-glucoside;
(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl glucoside

PDB chain

8a3h Chain A Residue 500 [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	8a3h Lateral Protonation of a Glycosidase Inhibitor. Structure of the Bacillus agaradhaerens Cel5A in Complex with a Cellobiose-Derived Imidazole at 0.97 A Resolution
Resolution	0.97 Å
Binding residue (original residue number in PDB)	H35 Y66 H101 L103 E139 Y202 E228 A234 T235 G236 W262 K267 E269
Binding residue (residue number reindexed from 1)	H32 Y63 H98 L100 E136 Y199 E225 A231 T232 G233 W259 K264 E266
Annotation score	1
Binding affinity	MOAD: Ki=88uM PDBbind-CN: -logKd/Ki=4.06,Ki=88uM

Enzyme Commision number

3.2.1.4: cellulase.

	Molecular Function
GO:0004553	hydrolase activity, hydrolyzing O-glycosyl compounds

	Biological Process
GO:0000272	polysaccharide catabolic process
GO:0005975	carbohydrate metabolic process

PDB	RCSB:8a3h, PDBe:8a3h, PDBj:8a3h
PDBsum	8a3h
PubMed
UniProt	O85465\|GUN5_SALAG Endoglucanase 5A (Gene Name=cel5A)

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Structure of PDB 8a3h Chain A Binding Site BS01