Structure of PDB 3rx7 Chain A Binding Site BS01

Receptor Information
>3rx7 Chain A (length=530) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPKSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGG
NWYVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLC
GVVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPA
AKAVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTM
QDPATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAH
AALVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAE
LRDELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDY
LRTPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSN
MVLLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQ
RPVRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAY
IDHQDSYSTNEVAVYWNSPAVFVIAALLEA
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 chain3rx7 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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PDB3rx7 Fortuitious binding of inhibitors-derived isofagomine for inverting GH9 beta-glycosidases
Resolution2.02 Å
Binding residue
(original residue number in PDB)		D302 E304 D307 E308 A344
Binding residue
(residue number reindexed from 1)		D298 E300 D303 E304 A340
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 D146 Y300 E515
Catalytic site (residue number reindexed from 1) D139 D142 Y296 E511
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:3rx7, PDBe:3rx7, PDBj:3rx7
PDBsum3rx7
PubMed21785782
UniProtQ9AJS0

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