Structure of PDB 2oci Chain A Binding Site BS02

Receptor Information
>2oci Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVTSAKVAVNGVQLHYQQTGEGDHAVLLLPGMLGSGETDFGPQLKNLNKK
LFTVVAWDPRGYGHSRPPDRDFPADFFERDAKDAVDLMKALKFKKVSLLG
WSDGGITALIAAAKYPSYIHKMVIWGANAYVTDEDSMIYEGIRDVSKWSE
RTRKPLEALYGYDYFARTCEKWVDGIRQFKHLPDGNICRHLLPRVQCPAL
IVHGEKDPLVPRFHADFIHKHVKGSRLHLMPEGKHNLHLRFADEFNKLAE
DFLQ
Ligand information
Ligand IDTYC
InChIInChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
InChIKeyPQFMNVGMJJMLAE-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)N)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(N)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)N)N)O
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(N)=O
ACDLabs 10.04O=C(N)C(N)Cc1ccc(O)cc1
FormulaC9 H12 N2 O2
NameL-TYROSINAMIDE
ChEMBL
DrugBankDB03380
ZINCZINC000004899513
PDB chain2oci Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2oci Molecular basis of prodrug activation by human valacyclovirase, an alpha-amino acid ester hydrolase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G51 M52 S122 D123 I158 Y159 I162 W192
Binding residue
(residue number reindexed from 1)		G31 M32 S102 D103 I138 Y139 I142 W172
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S122
Catalytic site (residue number reindexed from 1) S102
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0047658 alpha-amino-acid esterase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006805 xenobiotic metabolic process
GO:0009636 response to toxic substance
Cellular Component
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2oci, PDBe:2oci, PDBj:2oci
PDBsum2oci
PubMed18256025
UniProtQ86WA6|BPHL_HUMAN Valacyclovir hydrolase (Gene Name=BPHL)

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