Structure of PDB 1h5v Chain A Binding Site BS03

Receptor Information
>1h5v Chain A (length=301) 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
A
Ligand information
Ligand IDSSG
InChIInChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKeyMUOMBPNNVXJUGT-UKFBFLRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)S)O
CACTVS 3.341OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1S
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)S)O)O)S)O
ACDLabs 10.04OC1C(S)C(OC(S)C1O)CO
FormulaC6 H12 O4 S2
Name1,4-dithio-beta-D-glucopyranose;
1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE;
1,4-dithio-beta-D-glucose;
1,4-dithio-D-glucose;
1,4-dithio-glucose
ChEMBL
DrugBankDB03857
ZINCZINC000005830031
PDB chain1h5v Chain B Residue 4 [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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PDB1h5v Atomic Resolution Structure of Endoglucanase Cel5A in Complex with Methyl 4,4II,4III,4Iv-Tetrathio-Alpha-Cellopentoside Highlights the Alternative Binding Modes Targeted by Substrate Mimics
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H35 Y66 K267 E269
Binding residue
(residue number reindexed from 1)		H32 Y63 K264 E266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.93,Ki=117uM
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1h5v, PDBe:1h5v, PDBj:1h5v
PDBsum1h5v
PubMed11679762
UniProtO85465|GUN5_SALAG Endoglucanase 5A (Gene Name=cel5A)

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