Structure of PDB 3h3k Chain A Binding Site BS04

Receptor Information
>3h3k Chain A (length=528) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGGNW
YVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLCGV
VLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAAK
AVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTMQD
PATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAHAA
LVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAELR
DELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDYLR
TPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSNMV
LLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQRP
VRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAYID
HQDSYSTNEVAVYWNSPAVFVIAALLEA
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 chain3h3k Chain A Residue 538 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h3k Crystal structures of A. acidocaldarius endoglucanase Cel9A in complex with Cello-oligosaccharides: strong -1 and -2 subsites mimic cellobiohydrolase activity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D302 E304 D307 E308 A344
Binding residue
(residue number reindexed from 1)		D296 E298 D301 E302 A338
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 D146 Y300 E515
Catalytic site (residue number reindexed from 1) D137 D140 Y294 E509
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030245 cellulose catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3h3k, PDBe:3h3k, PDBj:3h3k
PDBsum3h3k
PubMed19729024
UniProtQ9AJS0

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