Structure of PDB 1h5v Chain A Binding Site BS01

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 IDMA3
InChIInChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1
InChIKeyPFROTWRHYMLGHR-GKHCUFPYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)S)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](S)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S)O)O
ACDLabs 10.04OC1C(O)C(S)C(OC1OC)CO
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](S)[C@H](O)[C@H]1O
FormulaC7 H14 O5 S
Namemethyl 4-thio-alpha-D-glucopyranoside;
O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE;
methyl 4-thio-alpha-D-glucoside;
methyl 4-thio-D-glucoside;
methyl 4-thio-glucoside
ChEMBL
DrugBankDB03406
ZINCZINC000005888009
PDB chain1h5v Chain B Residue 1 [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)		Q180 H206
Binding residue
(residue number reindexed from 1)		Q177 H203
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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