Structure of PDB 1rmy Chain A Binding Site BS02

Receptor Information
>1rmy Chain A (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 A Residue 807 [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)		D46 F56 W77 G113 R114 Y193
Binding residue
(residue number reindexed from 1)		D43 F53 W74 G110 R111 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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