Structure of PDB 3pdd Chain A Binding Site BS01

Receptor Information
>3pdd Chain A (length=190) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTIDSPVAGERFEAGKDINISATVKSKTPVSKVEFYNGDTLISSDTTAP
YTAKITGAAVGAYNLKAVAVLSDGRRIESPVTPVLVKVIVKPTVKLTAPK
SNVVAYGNEFLKITATASDSDGKISRVDFLVDGEVIGSDREAPYEYEWKA
VEGNHEISVIAYDDDDAASTPDSVKIFVKQARLEHHHHHH
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3pdd Chain A Residue 192 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pdd Structure and function of the Clostridium thermocellum cellobiohydrolase A X1-module repeat: enhancement through stabilization of the CbhA complex.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D46 T48 P50
Binding residue
(residue number reindexed from 1)		D46 T48 P50
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.-
External links