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Receptor Information

>4a3h 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

DCB

InChI

InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

InChIKey

WFVCNOHOODVBQK-IUBYCILNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)F
CACTVS 3.341	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)F
ACDLabs 10.04	[O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)c3
CACTVS 3.341	OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O

Formula

C18 H23 F N2 O14

Name

2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE;
2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE

PDB chain

4a3h Chain A Residue 304 [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	4a3h Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	H35 Y66 H101 L103 E139 W178 Y202 E228 A234 T235 G236 W262 K267 E269
Binding residue (residue number reindexed from 1)	H32 Y63 H98 L100 E136 W175 Y199 E225 A231 T232 G233 W259 K264 E266
Annotation score	1

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:4a3h, PDBe:4a3h, PDBj:4a3h
PDBsum	4a3h
PubMed	9718293
UniProt	O85465\|GUN5_SALAG Endoglucanase 5A (Gene Name=cel5A)

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Structure of PDB 4a3h Chain A Binding Site BS01