Structure of PDB 8u49 Chain A Binding Site BS01

Receptor Information
>8u49 Chain A (length=615) Species: 279010 (Bacillus licheniformis DSM 13 = ATCC 14580) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPHNYAELLQKSLLFYEAQRSGRLPENSRLNWRGDSGLEDGKDVGLDLT
GGWYDAGDHVKFGLPMAYSAAILSWSVYEYRDAYKESGQLDAALDNIKWA
TDYFLKAHTAPYELWGQVGNGALDHAWWGPAEVMPMKRPAYKIDAGCPGS
DLAGGTAAALASASIIFKPTDSSYSEKLLAHAKQLYDFADRYRGKYSDCI
TDAQQYYNSWSGYKDELTWGAVWLYLATEEQQYLDKALASVSDWGDPANW
PYRWTLSWDDVTYGAQLLLARLTNDSRFVKSVERNLDYWSTGYSHNGSIE
RITYTPGGLAWLEQWGSLRYASNAAFLAFVYSDWVDTEKAKRYRDFAVRQ
TEYMLGDNPQQRSFVVGYGKNPPKHPHHRTAHGSWANQMNVPENHRHTLY
GALVGGPGRDDSYRDDITDYASNEVAIDYNAAFTGNVAKMFQLFGKGHVP
LPDFPEKETPEDEYFAEASINSSGNSYTEIRAQLNNRSGWPAKKTDQLSF
RYYVDLTEAVEAGYSAEDIKVTAGYNEGASVSELKPHDASKHIYYTEVSF
SGVLIYPGGQSAHKKEVQFRLSAPDGTSFWNPENDHSYQGLSHALLKTRY
IPVYDDGRLVFGHEP
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 chain8u49 Chain A Residue 710 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u49 Molecular mechanism of cellulose depolymerization by the two-domain BlCel9A enzyme from the glycoside hydrolase family 9.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S213 G214 D217 E218 D261
Binding residue
(residue number reindexed from 1)		S211 G212 D215 E216 D259
Annotation score4
Enzymatic activity
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:0030246 carbohydrate binding
GO:0030248 cellulose binding
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:8u49, PDBe:8u49, PDBj:8u49
PDBsum8u49
PubMed38286536
UniProtQ65JI9

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