Structure of PDB 4mri Chain B Binding Site BS02

Receptor Information
>4mri Chain B (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHIQKVAIFGGTHGNELTGVFLVKHWLENGAEIQRTGLEVKPFITNPRAV
KKCTRYIDCDLNRIFDLENLGKKMSEDLPYEVRRAQEINHLFGPKDSEDS
YDIIFDLHNTTSNMGCTLILEDSRNNFLIQMFHYIKTSLAPLPCYVYLIE
HPSLKYATTRSIAKYPVGIEVGPQPQGVLRADILDQMRKMIKHALDFIHH
FNEGKEFPPCAIEVYKIIEKVDYPRDENGEIAAIIHPNLQDQDWKPLHPG
DPMFLTLDGKTIPLGGDCTVYPVFVNEAAYYEKKEASAKTTKLTLNAKSI
RCC
Ligand information
Ligand IDAS9
InChIInChI=1S/C5H10NO6P/c1-13(11,12)6-3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,6,11,12)/t3-/m0/s1
InChIKeyGKKRPYJQMIDFSC-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[P](O)(=O)N[CH](CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NP(=O)(O)C)CC(=O)O
CACTVS 3.341C[P@](O)(=O)N[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CP(=O)(NC(CC(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O
FormulaC5 H10 N O6 P
NameN-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID;
N-PHOSPHONOMETHYL-L-ASPARTIC ACID;
(2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID
ChEMBL
DrugBank
ZINCZINC000058631951
PDB chain4mri Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mri Aspartoacylase catalytic deficiency as the cause of canavan disease: a structural perspective.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H21 E24 R63 N70 R71 H116 N117 I127 Y164 R168 E178 E285 Y288
Binding residue
(residue number reindexed from 1)		H13 E16 R55 N62 R63 H108 N109 I119 Y156 R160 E170 E277 Y280
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:4mri, PDBe:4mri, PDBj:4mri
PDBsum4mri
PubMed25003821
UniProtP45381|ACY2_HUMAN Aspartoacylase (Gene Name=ASPA)

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