Structure of PDB 4pys Chain A Binding Site BS01

Receptor Information
>4pys Chain A (length=492) Species: 272559 (Bacteroides fragilis NCTC 9343) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GQIIMPTPGKIERADGRLRLQGKIRMYAEESPGSFIRLFYEKLVPESAVE
WCKEEVNSHISWKKDVTLPTEGYRIRVTPERIIVEAADDAGFIYAIQSLR
QWNTGEERGLIFPCVEITDFPRVKWRSFMLDSGRQYQKVSTIKKYIDMAS
MLKMNYFHWHLTEGLGWRIEIKRYPFLTRIGAFVGQGPEQQGFYSQEEVK
EIIGYAADRGITVVPEIDMPGHAEAALNAYPRLGCFNVAVKVPQNIFCAG
KDSTLIFLKNVLDEVCRMFPSAYIHLGGDPKGNWDKCPDCRSRIEKEKLK
DSHDLQLWFSARMADYLKQKGRKAIFWGDVIYKDGYSLPDNVVIQWWNWR
GHRDLALKNAVRHNYPVICGTNYYTYLNFPLTPWKGYTQARTFDLEDVYL
RNPSYRPREENPLILGMSSALWTDDGVTESMIDRRVFPRILALAEQMWHS
GNPENFDEFYGKVLSKQLWFEQQGYSFGPALKEDAGTNYKWD
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4pys Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pys The crystal structure of beta-N-acetylhexosaminidase from Bacteroides fragilis NCTC 9343
Resolution1.822 Å
Binding residue
(original residue number in PDB)		C272 C313 C316
Binding residue
(residue number reindexed from 1)		C248 C287 C290
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D303
Catalytic site (residue number reindexed from 1) D279
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030203 glycosaminoglycan metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pys, PDBe:4pys, PDBj:4pys
PDBsum4pys
PubMed
UniProtD1JST6

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