Structure of PDB 3wq1 Chain A Binding Site BS04

Receptor Information
>3wq1 Chain A (length=270) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVLKIRYPDDGEWPGAPIDKDGDGNPEFYIEINLWNILNATGFAEMTYNL
TSGVLHYVQQLDNIVLRDRSNWVHGYPEIFYGNKPWNANYATDGPIPLPS
KVSNLTDFYLTISYKLEPKNGLPINFAIESWLTREAWRTTGINSDEQEVM
IWIYYDGLQPAGSKVKEIVVPIIVNGTPVNATFEVWKANIGWEYVAFRIK
TPIKEGTVTIPYGAFISVAANISSLPNYTELYLEDVEIGTEFGTPSTTSA
HLEWWITNITLTPLDRPLIS
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 chain3wq1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wq1 Structure of hyperthermophilic family 12 endocellulase from Pyrococcus furiosus in complex with cello-oligosaccharide
Resolution1.3 Å
Binding residue
(original residue number in PDB)		D68 D70 D72 N74 E76 D142
Binding residue
(residue number reindexed from 1)		D19 D21 D23 N25 E27 D93
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
GO:0046872 metal ion binding
Biological Process
GO:0000272 polysaccharide catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3wq1, PDBe:3wq1, PDBj:3wq1
PDBsum3wq1
PubMed
UniProtQ9V2T0

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