Structure of PDB 4mxu Chain B Binding Site BS01

Receptor Information
>4mxu Chain B (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIQKVAIFGGTHGNELTGVFLVKHWLENGAEIQRTGLEVKPFITNPRAVK
KCTRYIDCDLNRIFDLENLGKKMSEDLPYEVRRAQEINHLFGPKDSEDSY
DIIFDLHNTTSNMGCTLILEDSRNNFLIQMFHYIKTSLAPLPCYVYLIEH
PSLKYATTRSIAKYPVGIEVGPQPQGVLRADILDQMRKMIKHALDFIHHF
NEGEEFPPCAIEVYKIIEKVDYPRDENGEIAAIIHPNLQDQDWKPLHPGD
PMFLTLDGKTIPLGGDCTVYPVFVNEAAYYEKKEAFAKTTKLTLNAKSIR
C
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 chain4mxu Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mxu Aspartoacylase catalytic deficiency as the cause of canavan disease: a structural perspective.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H21 E24 H116
Binding residue
(residue number reindexed from 1)		H12 E15 H107
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.15: aspartoacylase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0019807 aspartoacylase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006083 acetate metabolic process
GO:0006531 aspartate metabolic process
GO:0022010 central nervous system myelination
GO:0048714 positive regulation of oligodendrocyte differentiation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4mxu, PDBe:4mxu, PDBj:4mxu
PDBsum4mxu
PubMed25003821
UniProtP45381|ACY2_HUMAN Aspartoacylase (Gene Name=ASPA)

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