Structure of PDB 1rmy Chain B Binding Site BS02

Receptor Information
>1rmy Chain B (length=209) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSS
PGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVR
RGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKS
QWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFG
EEVIVNSEY
Ligand information
Ligand IDDCZ
InChIInChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
InChIKeyCKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)CO
FormulaC9 H13 N3 O4
Name2'-DEOXYCYTIDINE
ChEMBLCHEMBL66115
DrugBankDB02594
ZINCZINC000018286013
PDB chain1rmy Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rmy Expression, purification, crystallization and preliminary X-ray characterization of the class B acid phosphatase (AphA) from Escherichia coli
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F56 Y70 G113 Y193
Binding residue
(residue number reindexed from 1)		F53 Y67 G110 Y190
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.2: acid phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003993 acid phosphatase activity
GO:0016787 hydrolase activity
GO:0036424 L-phosphoserine phosphatase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1rmy, PDBe:1rmy, PDBj:1rmy
PDBsum1rmy
PubMed
UniProtP0AE22|APHA_ECOLI Class B acid phosphatase (Gene Name=aphA)

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